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BSE-PES/Data/diatomics/N2/TZ/n2_n2-28.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:35:02 2019
Host name : nazare073.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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 1.40000000 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 1.4000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
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: 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.371340 0.000000 1.000000 0.000000
IC 15.371340 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32878.01 MHz ( 1.096692 cm-1)
@ Nuclear repulsion energy : 17.500000000000 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 0.33 seconds
Total CPU time used in HERMIT: 0.36 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
-15.672362 -1.218616 -0.531942
Huckel EHT eigenvalues for symmetry : 2
-0.590755
Huckel EHT eigenvalues for symmetry : 3
-0.590755
Huckel EHT eigenvalues for symmetry : 5
-15.673619 -0.856611 -0.324449
Huckel EHT eigenvalues for symmetry : 6
-0.426645
Huckel EHT eigenvalues for symmetry : 7
-0.426645
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:35:02 2019
Host name : nazare073.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.569163233 1.78D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012183
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.713148173 2.95D-01 -1.44D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011070
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.717927521 7.00D-02 -4.78D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012191
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.718396429 1.45D-02 -4.69D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011565
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.718419097 3.05D-03 -2.27D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011662
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.718420107 4.35D-04 -1.01D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011627
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.718420125 4.73D-05 -1.81D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011629
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.718420125 7.66D-06 -2.65D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011629
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.718420125 6.14D-07 -6.82D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.718420124968 6.14D-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 -15.78293017 -1.24177353 -0.58180743 0.38731026 0.58890464
1.08929099 1.63566985 1.86313209 2.80224104 3.88259059
3.89108097 4.72787126 5.50212712 6.11513148 8.24537642
11.68333158
2 B3u -0.49192452 0.56628863 1.13685239 2.56470417 3.82759330
4.11162026 4.95110210 5.44240481
3 B2u -0.49192452 0.56628863 1.13685239 2.56470417 3.82759330
4.11162026 4.95110210 5.44240481
4 B1g 1.08929099 3.88259059 4.72787126
5 B1u -15.78212931 -0.88654689 0.28277829 0.52462373 0.80194429
1.38336642 1.84760921 1.95230108 3.94379673 4.54538324
4.85785233 4.89265317 5.99808172 8.74547206 9.42474042
11.76372983
6 B2g 0.01066340 0.66056963 1.79677900 2.82936917 4.23676635
4.89123580 5.52291870 5.86708822
7 B3g 0.01066340 0.66056963 1.79677900 2.82936917 4.23676635
4.89123580 5.52291870 5.86708822
8 Au 1.38336642 4.54538324 4.89265317
E(LUMO) : 0.01066340 au (symmetry 6)
- E(HOMO) : -0.49192452 au (symmetry 3)
------------------------------------------
gap : 0.50258792 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.153 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.718420124968
@ Nuclear repulsion: 17.500000000000
@ Electronic energy: -126.218420124968
@ Final gradient norm: 0.000000614481
Date and time (Linux) : Wed Oct 9 08:35:03 2019
Host name : nazare073.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7048 -0.0065 0.0023 0.0207 -0.0374 0.0000 0.1925
2 N :s -0.0098 0.6432 0.2140 -0.2372 -0.1137 -0.0000 0.9607
3 N :s 0.0026 0.0043 -0.0038 -0.5720 -0.0602 0.0000 -0.6395
4 N :s 0.0005 -0.0817 0.1307 2.2917 0.0603 -0.0000 1.2213
5 N :pz -0.0035 -0.1673 0.6665 -0.1027 -0.0053 -0.0000 -0.0954
6 N :pz 0.0025 0.0039 -0.0198 -0.0809 1.0706 0.0000 0.7333
7 N :pz 0.0009 0.0339 -0.0394 0.0826 -1.0828 -0.0000 -0.5645
8 N :dxx 0.0007 -0.0014 0.0021 -0.0624 0.0024 0.0071 -0.0831
9 N :dyy 0.0007 -0.0014 0.0021 -0.0624 0.0024 -0.0071 -0.0831
10 N :dzz 0.0009 0.0057 -0.0069 -0.0632 -0.0116 0.0000 -0.0674
11 N :dxx 0.0014 -0.0025 -0.0018 -0.4154 -0.0392 -0.3310 -0.7465
12 N :dyy 0.0014 -0.0025 -0.0018 -0.4154 -0.0392 0.3310 -0.7465
13 N :dzz 0.0015 0.0118 -0.0212 -0.4298 -0.0779 0.0000 -0.1010
14 N :fxxz -0.0000 0.0006 0.0003 0.0022 -0.0692 0.0071 -0.0452
15 N :fyyz -0.0000 0.0006 0.0003 0.0022 -0.0692 -0.0071 -0.0452
16 N :fzzz -0.0001 -0.0019 0.0024 0.0064 -0.0706 -0.0000 -0.0366
Orbital 8 9 10 11 12 13
1 N :s -0.5477 -0.0051 0.0000 0.1428 -0.0000 0.0545
2 N :s -2.6588 -0.1106 0.0000 0.2817 0.0000 0.3193
3 N :s 0.7153 0.0206 0.0000 -0.1317 -0.0000 0.0825
4 N :s -0.4187 0.0255 -0.0000 -0.2636 0.0000 -0.2972
5 N :pz -0.2962 3.1565 -0.0000 0.3446 0.0000 0.6244
6 N :pz 0.8547 -4.5926 0.0000 0.4607 -0.0000 -3.3711
7 N :pz -0.2212 -0.3016 -0.0000 -0.1460 0.0000 0.4187
8 N :dxx 0.1067 -0.0000 -0.0105 -0.1311 -0.4108 -0.2099
9 N :dyy 0.1067 -0.0000 0.0105 -0.1311 0.4108 -0.2099
10 N :dzz 0.1121 -0.0172 0.0000 0.2202 -0.0000 0.3609
11 N :dxx 0.5112 0.0530 -0.0310 0.1167 0.1911 0.1864
12 N :dyy 0.5112 0.0530 0.0310 0.1167 -0.1911 0.1864
13 N :dzz 0.8233 0.0285 0.0000 -0.1299 -0.0000 -0.2400
14 N :fxxz -0.0641 0.2622 -0.3373 0.0587 0.0193 0.4029
15 N :fyyz -0.0641 0.2622 0.3373 0.0587 -0.0193 0.4029
16 N :fzzz -0.0374 0.3422 -0.0000 -0.2423 0.0000 0.4812
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6143 -0.1388 0.1912 -3.1079 0.2906 -0.0000 0.1311
2 N :px -0.0197 -1.1100 0.0985 4.7533 -0.7761 0.0000 -0.4627
3 N :px 0.0369 0.8696 -0.0831 0.4190 0.0346 0.0000 -0.0016
4 N :dxz -0.0083 0.0010 0.0072 -0.0007 -0.2041 -0.0000 0.8157
5 N :dxz -0.0343 0.0688 0.5976 0.0972 0.1621 0.0000 -0.3814
6 N :fxxx 0.0010 0.0773 -0.0072 -0.3333 -0.0236 -0.1434 0.0216
7 N :fxyy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 0.4301 0.0216
8 N :fxzz 0.0050 0.0764 -0.0001 -0.3225 0.4707 0.0000 0.1508
Orbital 8
1 N :px -0.8476
2 N :px 4.8133
3 N :px -0.2367
4 N :dxz 0.0399
5 N :dxz 0.0246
6 N :fxxx -0.6965
7 N :fxyy -0.6965
8 N :fxzz -0.6543
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6143 -0.1388 0.1912 -3.1079 0.2906 -0.0000 0.1311
2 N :py -0.0197 -1.1100 0.0985 4.7533 -0.7761 -0.0000 -0.4627
3 N :py 0.0369 0.8696 -0.0831 0.4190 0.0346 0.0000 -0.0016
4 N :dyz -0.0083 0.0010 0.0072 -0.0007 -0.2041 -0.0000 0.8157
5 N :dyz -0.0343 0.0688 0.5976 0.0972 0.1621 0.0000 -0.3814
6 N :fxxy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 0.4301 0.0216
7 N :fyyy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 -0.1434 0.0216
8 N :fyzz 0.0050 0.0764 -0.0001 -0.3225 0.4707 0.0000 0.1508
Orbital 8
1 N :py -0.8476
2 N :py 4.8133
3 N :py -0.2367
4 N :dyz 0.0399
5 N :dyz 0.0246
6 N :fxxy -0.6965
7 N :fyyy -0.6965
8 N :fyzz -0.6543
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0142 0.0211 0.8217
2 N :dxy 0.6621 0.0621 -0.3822
3 N :fxyz -0.0142 0.6745 -0.0387
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7042 0.0013 0.0180 0.0136 -0.1709 -0.0000 -0.3570
2 N :s -0.0122 0.7113 -0.3303 0.0131 -0.8443 -0.0000 -1.6878
3 N :s 0.0034 0.0136 -0.0878 -0.4615 -0.7600 0.0000 0.6541
4 N :s -0.0019 -0.0097 -0.8703 1.9241 8.0175 -0.0000 1.0079
5 N :pz -0.0049 0.2169 0.5715 -0.5952 0.2960 0.0000 -0.7698
6 N :pz 0.0071 -0.0189 -0.1075 -0.1745 0.3496 -0.0000 0.0259
7 N :pz 0.0030 -0.0232 1.1171 0.6387 -3.4861 0.0000 -1.1055
8 N :dxx 0.0009 0.0021 -0.0171 -0.0507 -0.0602 0.0055 0.0961
9 N :dyy 0.0009 0.0021 -0.0171 -0.0507 -0.0602 -0.0055 0.0961
10 N :dzz 0.0010 -0.0008 0.0025 -0.0451 -0.0896 0.0000 0.0571
11 N :dxx 0.0018 0.0049 -0.0475 -0.3057 -0.6520 -0.3880 0.3429
12 N :dyy 0.0018 0.0049 -0.0475 -0.3057 -0.6520 0.3880 0.3429
13 N :dzz 0.0004 0.0019 -0.1057 -0.5098 -0.4302 0.0000 1.3188
14 N :fxxz -0.0004 0.0009 0.0081 0.0100 -0.0107 -0.0058 -0.0144
15 N :fyyz -0.0004 0.0009 0.0081 0.0100 -0.0107 0.0058 -0.0144
16 N :fzzz -0.0002 0.0007 0.0135 0.0250 -0.0363 0.0000 -0.0644
Orbital 8 9 10 11 12
1 N :s 0.2743 0.0488 -0.0000 0.0209 -0.0000
2 N :s 1.5410 0.2942 -0.0000 0.1901 -0.0000
3 N :s -1.0209 -0.2555 -0.0000 -0.1385 0.0000
4 N :s 6.0838 0.1714 0.0000 2.5938 0.0000
5 N :pz -0.3120 -2.4933 -0.0000 0.5146 -0.0000
6 N :pz 0.1129 4.1394 0.0000 0.0453 0.0000
7 N :pz -2.3163 0.7874 -0.0000 -1.6509 0.0000
8 N :dxx -0.1163 -0.0094 -0.1731 0.1898 -0.3820
9 N :dyy -0.1163 -0.0094 0.1731 0.1898 0.3820
10 N :dzz -0.1333 -0.0645 -0.0000 -0.4606 0.0000
11 N :dxx -1.1357 -0.1558 0.0539 -0.3663 0.2411
12 N :dyy -1.1357 -0.1558 -0.0539 -0.3663 -0.2411
13 N :dzz -0.2525 -0.7082 -0.0000 0.6101 -0.0000
14 N :fxxz -0.0113 -0.0233 0.3348 -0.0941 -0.1721
15 N :fyyz -0.0113 -0.0233 -0.3348 -0.0941 0.1721
16 N :fzzz -0.0257 -0.3014 -0.0000 -0.2558 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7037 -0.1928 0.3567 -3.1925 0.0000 -0.1514 0.2052
2 N :px -0.0942 -1.0922 -0.4351 4.9686 0.0000 0.2097 -2.5545
3 N :px 0.2270 1.3999 0.5205 0.2340 0.0000 -0.1830 0.5219
4 N :dxz 0.0050 0.0124 0.0188 0.0038 0.0000 -0.8084 0.2439
5 N :dxz 0.0116 -0.0379 -1.0971 -0.2037 -0.0000 0.5393 -0.5414
6 N :fxxx 0.0072 0.0721 0.0325 -0.3158 -0.1453 -0.0445 0.3098
7 N :fxyy 0.0072 0.0721 0.0325 -0.3158 0.4360 -0.0445 0.3098
8 N :fxzz 0.0051 0.0771 0.0243 -0.3734 -0.0000 0.1176 0.8210
Orbital 8
1 N :px -1.5563
2 N :px 5.5196
3 N :px -0.0375
4 N :dxz 0.2065
5 N :dxz -0.6409
6 N :fxxx -0.7522
7 N :fxyy -0.7522
8 N :fxzz -0.2632
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7037 -0.1928 0.3567 -3.1925 0.0000 -0.1514 0.2052
2 N :py -0.0942 -1.0922 -0.4351 4.9686 -0.0000 0.2097 -2.5545
3 N :py 0.2270 1.3999 0.5205 0.2340 0.0000 -0.1830 0.5219
4 N :dyz 0.0050 0.0124 0.0188 0.0038 0.0000 -0.8084 0.2439
5 N :dyz 0.0116 -0.0379 -1.0971 -0.2037 -0.0000 0.5393 -0.5414
6 N :fxxy 0.0072 0.0721 0.0325 -0.3158 0.4360 -0.0445 0.3098
7 N :fyyy 0.0072 0.0721 0.0325 -0.3158 -0.1453 -0.0445 0.3098
8 N :fyzz 0.0051 0.0771 0.0243 -0.3734 -0.0000 0.1176 0.8210
Orbital 8
1 N :py -1.5563
2 N :py 5.5196
3 N :py -0.0375
4 N :dyz 0.2065
5 N :dyz -0.6409
6 N :fxxy -0.7522
7 N :fyyy -0.7522
8 N :fyzz -0.2632
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0111 -0.3463 0.7640
2 N :dxy 0.7760 0.1077 -0.4821
3 N :fxyz 0.0116 0.6696 0.3442
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:35:03 2019
Host name : nazare073.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -109.2725975416120718
Iter. 1: Coupled cluster CC2 energy : -109.2707640714809827
Iter. 2: Coupled cluster CC2 energy : -109.2968362148794768
Iter. 3: Coupled cluster CC2 energy : -109.3043630489733573
Iter. 4: Coupled cluster CC2 energy : -109.3044508837860320
Iter. 5: Coupled cluster CC2 energy : -109.3044931347031081
Iter. 6: Coupled cluster CC2 energy : -109.3045043970850259
Iter. 7: Coupled cluster CC2 energy : -109.3045087073561774
Iter. 8: Coupled cluster CC2 energy : -109.3045092957425766
Iter. 9: Coupled cluster CC2 energy : -109.3045088245277441
Iter. 10: Coupled cluster CC2 energy : -109.3045089113639960
Iter. 11: Coupled cluster CC2 energy : -109.3045088485835521
Iter. 12: Coupled cluster CC2 energy : -109.3045088465367485
CC2 energy converged to within 0.10D-07 is -109.304508846537
Final 2-norm of the CC vector function: 8.04152164D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7184201250
Total MP2 energy: -109.2725975416
Total CC2 energy: -109.3045088465
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
2 7.52705109D-01 1.51637847D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 7.52705109D-01-1.51637847D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.63139241
2 0.75270511
3 0.75270511
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00151638
3 -0.00151638
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6313826515 17.1807959128
2 0.6779191775 18.4471192025
3 0.7518697322 20.4594161594
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.673126195062849
@@ 1 2 -108.626589669028419
@@ 1 3 -108.552639114312711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4687 %
Double Excitation Contribution : 7.5313 %
||T1||/||T2|| : 3.5040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.944330 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 43 30 | 7551 | -0.065563 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | 7923 | -0.065562 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.062710 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.116028 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.116028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.192321
Printed all double excitations greater than 0.054887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3392 %
Double Excitation Contribution : 12.6608 %
||T1||/||T2|| : 2.6265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.908362 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | 0.080920 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 7082 | -0.078387 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | 0.094953 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.169125 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | 0.094953 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.169120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.186911
Printed all double excitations greater than 0.071164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2466 %
Double Excitation Contribution : 12.7534 %
||T1||/||T2|| : 2.6155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.655572 |
| 3 3 | 1 1 | 47 | | -0.655567 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.188895 |
| 6 6 2 2 | 2 1 1 1 | 44 43 | 7607 | -0.111670 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.188891 |
| 7 7 3 3 | 2 1 1 1 | 52 51 | 7995 | 0.111668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.186812
Printed all double excitations greater than 0.071424
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6007095183 16.3461375022
2 0.6352747753 17.2867059885
3 0.7358467757 20.0234093341
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.703799328194677
@@ 1 2 -108.669234071275937
@@ 1 3 -108.568662070803327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1568 %
Double Excitation Contribution (+/-): 1.0207 % / 1.8226 %
||T1||/||T2|| : 5.8456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.907349 |
| 5 5 | 1 2 | 68 | | -0.332285 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.040870 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.040870 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.041252 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.041252 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.053261 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.053261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197136
Printed all double excitations greater than 0.033724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6400 %
Double Excitation Contribution (+/-): 1.1934 % / 2.1666 %
||T1||/||T2|| : 5.3630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.343299 |
| 5 5 | 1 2 | 68 | | 0.859794 |
| 5 5 | 2 2 | 69 | | -0.197855 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.044036 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.052954 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.062457 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.044036 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.052954 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.062457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196611
Printed all double excitations greater than 0.036661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4217 %
Double Excitation Contribution (+/-): 2.5625 % / 1.0158 %
||T1||/||T2|| : 5.1910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.662724 |
| 3 3 | 1 1 | 47 | | -0.662724 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.137945 |
| 7 6 3 2 | 2 1 1 1 | 52 43 | (+) 7987 | 0.040748 |
| 7 6 3 2 | 1 2 1 1 | 51 44 | (+) 7937 | 0.040748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.196389
Printed all double excitations greater than 0.037833
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4607509871 12.5376721348
2 0.6606772110 17.9779414270
3 0.7461671074 20.3042398440
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.843757859447862
@@ 2 2 -108.643831635548509
@@ 2 3 -108.558341739146101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1586 %
Double Excitation Contribution : 16.8414 %
||T1||/||T2|| : 2.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.894541 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.098887 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.232721 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.190487 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.133246 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.087696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.182383
Printed all double excitations greater than 0.082077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7083 %
Double Excitation Contribution : 4.2917 %
||T1||/||T2|| : 4.7223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.976202 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.064877 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.046126 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.070773 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.076134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0959 %
Double Excitation Contribution : 8.9041 %
||T1||/||T2|| : 3.1986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.926276 |
| 6 5 | 1 2 | 46 | | 0.196125 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.096499 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.084135 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.101458 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.087345 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.096889 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.094324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.190888
Printed all double excitations greater than 0.059679
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3886633833 10.5760686517
2 0.6369536227 17.3323897512
3 0.7344612577 19.9857074715
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.915845463221956
@@ 2 2 -108.667555223837240
@@ 2 3 -108.570047588802623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4140 %
Double Excitation Contribution (+/-): 0.9089 % / 2.6771 %
||T1||/||T2|| : 5.1852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.970201 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.049564 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.066668 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.065607 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.085094 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.041037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196381
Printed all double excitations greater than 0.037873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7175 %
Double Excitation Contribution (+/-): 0.4031 % / 0.8794 %
||T1||/||T2|| : 8.7735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.979574 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | -0.030415 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | 0.032994 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | 0.030431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1313 %
Double Excitation Contribution (+/-): 1.1153 % / 2.7534 %
||T1||/||T2|| : 4.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.954464 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.078957 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.056973 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.059472 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.050581 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | (+) 7309 | 0.039663 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.042350 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.047210 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.048822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.039338
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4607509871 12.5376721348
2 0.6606772110 17.9779414270
3 0.7461671074 20.3042398440
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.843757859447862
@@ 3 2 -108.643831635548509
@@ 3 3 -108.558341739146101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1586 %
Double Excitation Contribution : 16.8414 %
||T1||/||T2|| : 2.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.894541 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.133246 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.190487 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.232721 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.098887 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | 0.087696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.182383
Printed all double excitations greater than 0.082077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7083 %
Double Excitation Contribution : 4.2917 %
||T1||/||T2|| : 4.7223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.976202 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.046126 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.064877 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.070773 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.076134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0959 %
Double Excitation Contribution : 8.9041 %
||T1||/||T2|| : 3.1986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.926276 |
| 7 5 | 1 2 | 46 | | 0.196125 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.084135 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.096499 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.087345 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.101458 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.094324 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.096889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.190888
Printed all double excitations greater than 0.059679
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3886633833 10.5760686517
2 0.6369536227 17.3323897512
3 0.7344612577 19.9857074715
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.915845463221956
@@ 3 2 -108.667555223837240
@@ 3 3 -108.570047588802609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4140 %
Double Excitation Contribution (+/-): 0.9089 % / 2.6771 %
||T1||/||T2|| : 5.1852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.970201 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.085094 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.066668 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.049564 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.041037 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.065607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196381
Printed all double excitations greater than 0.037873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7175 %
Double Excitation Contribution (+/-): 0.4031 % / 0.8794 %
||T1||/||T2|| : 8.7735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.979574 |
+-----------------------------------------------------------------------------+
| 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | 0.032994 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | 0.030431 |
| 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | 0.030415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022649
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1313 %
Double Excitation Contribution (+/-): 1.1153 % / 2.7534 %
||T1||/||T2|| : 4.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.954464 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.059472 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.078957 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | (-) 7301 | -0.042350 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.050581 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.048822 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.047210 |
| 8 6 1 1 | 3 3 3 3 | 9 19 | (+) 11017 | -0.039663 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.056973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196093
Printed all double excitations greater than 0.039338
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7518697297 20.4594160899
2 0.7592924206 20.6613977852
3 1.0029397192 27.2913780386
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.552639116864597
@@ 4 2 -108.545216425918170
@@ 4 3 -108.301569127336066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2124 %
Double Excitation Contribution : 18.7876 %
||T1||/||T2|| : 2.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.632491 |
| 3 2 | 1 1 | 10 | | -0.632495 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.196334 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.168153 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.196333 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.168151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.180236
Printed all double excitations greater than 0.086689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7710 %
Double Excitation Contribution : 17.2290 %
||T1||/||T2|| : 2.1918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.638764 |
| 3 2 | 1 1 | 10 | | -0.638755 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.174276 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.174276 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.174278 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.174278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.181957
Printed all double excitations greater than 0.083016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3618 %
Double Excitation Contribution : 85.6382 %
||T1||/||T2|| : 0.4095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.200398 |
| 2 3 | 2 1 | 18 | | -0.177243 |
| 3 2 | 1 1 | 10 | | -0.200399 |
| 3 2 | 2 1 | 11 | | -0.177244 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.368998 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.536904 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.368994 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.536894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.075794
Printed all double excitations greater than 0.185082
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7489010395 20.3786339224
2 0.7586864692 20.6449090074
3 1.0003827802 27.2218001897
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.555607806988405
@@ 4 2 -108.545822377371294
@@ 4 3 -108.304126066313557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5651 %
Double Excitation Contribution (+/-): 0.4336 % / 4.0012 %
||T1||/||T2|| : 4.6421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.686627 |
| 3 2 | 1 1 | 10 | | 0.686507 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.089374 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.074374 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.089392 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.074388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195515
Printed all double excitations greater than 0.042118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5216 %
Double Excitation Contribution (+/-): 0.4496 % / 5.0288 %
||T1||/||T2|| : 4.1537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.682620 |
| 3 2 | 1 1 | 10 | | 0.682528 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.108533 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.077308 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.108546 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.077318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.4978 %
Double Excitation Contribution (+/-): 0.1263 % / 63.3759 %
||T1||/||T2|| : 0.7581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.304829 |
| 2 3 | 2 1 | 18 | | 0.297480 |
| 3 2 | 1 1 | 10 | | 0.304816 |
| 3 2 | 2 1 | 11 | | 0.297468 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.407201 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.386300 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.407213 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.386322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.120827
Printed all double excitations greater than 0.159376
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2716776243 7.3927242172
2 0.3832811241 10.4296099278
3 0.5664065328 15.4127057833
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.032831222194275
@@ 5 2 -108.921227722453850
@@ 5 3 -108.738102313726003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1462 %
Double Excitation Contribution : 2.8538 %
||T1||/||T2|| : 5.8345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.692452 |
| 7 3 | 1 1 | 51 | | -0.692452 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.034611 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.034543 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.034611 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.034543 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.042698 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.042698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197126
Printed all double excitations greater than 0.033786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3964 %
Double Excitation Contribution : 3.6036 %
||T1||/||T2|| : 5.1720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.540751 |
| 5 1 | 2 3 | 30 | | 0.224715 |
| 6 2 | 1 1 | 43 | | 0.550798 |
| 7 3 | 1 1 | 51 | | 0.550798 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.056204 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.056204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196363
Printed all double excitations greater than 0.037966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7455 %
Double Excitation Contribution : 6.2545 %
||T1||/||T2|| : 3.8715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.840916 |
| 6 2 | 1 1 | 43 | | 0.273868 |
| 7 3 | 1 1 | 51 | | 0.273868 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.066591 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.070863 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.103735 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.103735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.193644
Printed all double excitations greater than 0.050018
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1571401099 4.2759999066
2 0.2025361173 5.5112881054
3 0.4274493479 11.6314884372
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.147368736588518
@@ 5 2 -109.101972729194998
@@ 5 3 -108.877059498593482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3657 %
Double Excitation Contribution (+/-): 0.2196 % / 0.4147 %
||T1||/||T2|| : 12.5160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.693760 |
| 7 3 | 1 1 | 51 | | 0.693760 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005339 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.006408 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006027 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.007530 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005417 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003580 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006408 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006027 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.007530 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005417 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003580 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005339 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.013553 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.006849 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004421 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003889 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.003653 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003225 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.015751 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.006948 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004546 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004210 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004340 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003225 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004210 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004340 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003956 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.012887 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.013553 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.010018 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004736 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003588 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.011614 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.006849 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.005341 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004421 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.015751 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.006948 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004546 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003889 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003653 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004542 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004542 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009887 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.003611 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003816 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009887 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003816 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003755 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.003637 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003476 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003429 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.006126 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003755 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.005852 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.007625 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.006506 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005727 |
| 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | 0.003435 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.003780 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.009000 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010177 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008255 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.003780 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010177 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009887 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003816 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009887 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003611 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003816 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.003637 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003476 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003429 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.006126 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003755 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003755 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010177 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005852 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.007625 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.006506 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005727 |
| 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | 0.003435 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008255 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010177 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003780 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.003780 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009000 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.012887 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.011614 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.005341 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.010018 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004736 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003956 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3289 %
Double Excitation Contribution (+/-): 0.1660 % / 0.5051 %
||T1||/||T2|| : 12.1661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.697016 |
| 7 3 | 1 1 | 51 | | 0.697016 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005034 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.006500 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.006390 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.007794 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.005576 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | 0.003682 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.006500 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006390 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.007794 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005576 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003682 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005034 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.014476 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.013547 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.005671 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.011964 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005419 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.003885 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003463 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.016178 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | 0.007210 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004574 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004186 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004757 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003623 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004454 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004301 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004186 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004757 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004454 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.013155 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.014476 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.011964 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005419 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003623 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004301 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007931 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.013547 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004591 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005671 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.016178 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.007210 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004574 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003885 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003463 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004226 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004226 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009788 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.003743 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.003820 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003602 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003563 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.005975 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.003287 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.005860 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.007985 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.006408 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.005955 |
| 6 1 1 2 | 6 4 3 1 | 22 25 | (+) 8146 | -0.003358 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003972 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | 0.003754 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.004815 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003667 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010028 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009863 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004034 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009788 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.003743 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003820 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003602 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003563 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005975 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003287 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004034 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.005860 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.007985 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.004815 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.006408 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005955 |
| 7 1 1 3 | 8 4 2 1 | 16 28 | (+) 11220 | 0.003358 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003972 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009863 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.003754 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003667 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010028 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005239 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004856 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.003407 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.003674 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005226 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.005062 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005239 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004856 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.013155 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.003407 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007931 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004591 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.003674 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005226 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.005062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.003277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4950 %
Double Excitation Contribution (+/-): 0.4975 % / 1.0076 %
||T1||/||T2|| : 8.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.939231 |
| 5 1 | 2 3 | 30 | | -0.286100 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.045141 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.045141 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.036566 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.036566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024536
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2378411893 6.4719879833
2 0.5054529644 13.7540748131
3 0.7481813614 20.3590504843
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.066667657225892
@@ 6 2 -108.799055882182444
@@ 6 3 -108.556327485119567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0301 %
Double Excitation Contribution : 5.9699 %
||T1||/||T2|| : 3.9687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.960322 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.071704 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.055578 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.127194 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.105621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.193938
Printed all double excitations greater than 0.048867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3263 %
Double Excitation Contribution : 2.6737 %
||T1||/||T2|| : 6.0333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.945475 |
| 5 2 | 2 1 | 26 | | -0.242236 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.038046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.032703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3814 %
Double Excitation Contribution : 14.6186 %
||T1||/||T2|| : 2.4167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 26 | | -0.463226 |
| 6 1 | 1 2 | 9 | | -0.756385 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.239532 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.164295 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.080495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.184804
Printed all double excitations greater than 0.076469
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2016087459 5.4860530453
2 0.4581461324 12.4667904328
3 0.7285989749 19.8261866410
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.102900100616665
@@ 6 2 -108.846362714145215
@@ 6 3 -108.575909871634721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3705 %
Double Excitation Contribution (+/-): 0.5096 % / 1.1199 %
||T1||/||T2|| : 7.7698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.980472 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026760 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.040587 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.051795 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.040546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2818 %
Double Excitation Contribution (+/-): 0.1701 % / 0.5480 %
||T1||/||T2|| : 11.7575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.939257 |
| 5 2 | 2 1 | 26 | | -0.273126 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.007851 |
| 5 2 1 1 | 10 3 1 2 | 10 10 | (-) 766 | 0.008365 |
| 5 2 1 1 | 12 3 1 2 | 12 10 | (-) 768 | 0.004862 |
| 5 2 1 1 | 13 3 1 2 | 13 10 | (-) 769 | 0.003835 |
| 5 2 1 1 | 1 3 2 2 | 15 10 | (-) 771 | 0.004005 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (-) 777 | -0.008365 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005047 |
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.013664 |
| 5 2 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003975 |
| 5 2 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.003767 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.004163 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.011526 |
| 5 2 1 1 | 3 6 2 3 | 17 20 | (-) 1613 | -0.003640 |
| 5 2 1 1 | 11 7 3 3 | 39 21 | (-) 1719 | 0.004048 |
| 6 2 2 1 | 6 5 1 3 | 48 19 | (-) 1560 | 0.005156 |
| 6 2 2 1 | 8 5 1 3 | 50 19 | (-) 1562 | 0.005369 |
| 6 2 2 1 | 1 7 1 3 | 43 21 | (-) 1723 | 0.003549 |
| 7 2 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.005944 |
| 7 2 3 1 | 2 5 1 3 | 52 19 | (-) 1564 | 0.006296 |
| 1 2 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.003969 |
| 1 2 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003676 |
| 1 2 5 1 | 10 4 2 3 | 81 18 | (-) 1509 | -0.004707 |
| 1 2 5 1 | 11 4 2 3 | 82 18 | (-) 1510 | -0.007070 |
| 1 2 5 1 | 12 4 2 3 | 83 18 | (-) 1511 | -0.005311 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.005324 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.016773 |
| 5 1 1 2 | 5 7 1 1 | 5 28 | (-) 2273 | 0.004096 |
| 5 1 1 2 | 6 7 1 1 | 6 28 | (+) 2274 | -0.004758 |
| 5 1 1 2 | 6 7 3 1 | 34 28 | (-) 2302 | 0.004271 |
| 5 1 1 2 | 9 7 3 1 | 37 28 | (-) 2305 | 0.003424 |
| 5 1 1 2 | 10 7 3 1 | 38 28 | (-) 2306 | 0.004231 |
| 5 1 1 2 | 1 8 2 1 | 15 29 | (-) 2367 | -0.003962 |
| 5 1 1 2 | 12 8 2 1 | 26 29 | (-) 2378 | -0.007205 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.009592 |
| 5 1 1 2 | 10 12 3 1 | 38 33 | (+) 2726 | 0.004411 |
| 5 1 1 2 | 10 12 3 1 | 38 33 | (-) 2726 | 0.004104 |
| 5 1 1 2 | 13 12 3 1 | 41 33 | (-) 2729 | 0.004280 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (+) 2730 | 0.004259 |
| 5 1 1 2 | 14 12 3 1 | 42 33 | (-) 2730 | 0.004394 |
| 5 1 1 2 | 8 13 1 1 | 8 34 | (+) 2780 | -0.003406 |
| 7 1 3 2 | 1 6 1 1 | 51 27 | (-) 2235 | 0.004782 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.003636 |
| 7 1 3 2 | 8 6 1 1 | 58 27 | (+) 2242 | 0.006348 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | 0.008904 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | (-) 2248 | -0.003834 |
| 1 1 5 2 | 9 6 1 1 | 67 27 | (-) 2251 | -0.007740 |
| 1 1 5 2 | 10 6 1 1 | 68 27 | (-) 2252 | -0.010926 |
| 1 1 5 2 | 11 6 1 1 | 69 27 | (-) 2253 | -0.008819 |
| 1 1 5 2 | 13 6 1 1 | 71 27 | (-) 2255 | -0.004622 |
| 1 1 5 2 | 6 6 2 1 | 77 27 | (-) 2261 | -0.003549 |
| 1 1 5 2 | 9 7 2 1 | 80 28 | (-) 2348 | -0.004674 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (+) 2672 | -0.003793 |
| 1 1 5 2 | 10 11 1 1 | 68 32 | (-) 2672 | -0.004303 |
| 1 1 5 2 | 12 11 1 1 | 70 32 | (+) 2674 | -0.004070 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (+) 2675 | -0.007274 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | -0.009020 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (+) 2676 | -0.010682 |
| 1 1 5 2 | 1 11 2 1 | 72 32 | (-) 2676 | -0.012159 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (+) 2677 | -0.008916 |
| 1 1 5 2 | 2 11 2 1 | 73 32 | (-) 2677 | -0.008626 |
| 1 1 5 2 | 4 11 2 1 | 75 32 | (+) 2679 | -0.004394 |
| 1 1 5 2 | 4 11 2 1 | 75 32 | (-) 2679 | -0.006089 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.010447 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.005441 |
| 6 1 1 1 | 4 12 1 3 | 4 38 | (-) 6491 | 0.004773 |
| 6 1 1 1 | 1 12 3 3 | 17 38 | (+) 6504 | -0.003723 |
| 6 1 1 1 | 1 12 3 3 | 17 38 | (-) 6504 | 0.005079 |
| 6 1 1 1 | 2 12 3 3 | 18 38 | (+) 6505 | 0.005173 |
| 6 1 1 1 | 2 12 3 3 | 18 38 | (-) 6505 | -0.009557 |
| 6 1 1 1 | 4 12 3 3 | 20 38 | (+) 6507 | -0.005053 |
| 6 1 1 1 | 5 12 3 3 | 21 38 | (+) 6508 | -0.007707 |
| 6 1 1 1 | 6 12 3 3 | 22 38 | (-) 6509 | -0.003848 |
| 6 1 1 1 | 8 12 3 3 | 24 38 | (+) 6511 | -0.003435 |
| 6 1 1 1 | 3 13 1 3 | 3 39 | (-) 6545 | 0.005879 |
| 6 1 1 1 | 4 13 1 3 | 4 39 | (-) 6546 | 0.004031 |
| 5 1 2 1 | 4 13 1 1 | 28 13 | (-) 5140 | -0.003904 |
| 5 1 2 1 | 5 13 1 1 | 29 13 | (-) 5141 | -0.004604 |
| 5 1 2 1 | 3 2 1 2 | 27 15 | (-) 5249 | -0.004189 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (+) 6411 | -0.004309 |
| 5 1 2 1 | 10 10 1 3 | 34 36 | (-) 6411 | -0.004106 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (+) 6412 | 0.004999 |
| 5 1 2 1 | 11 10 1 3 | 35 36 | (-) 6412 | 0.003767 |
| 5 1 2 1 | 14 10 1 3 | 38 36 | (+) 6415 | -0.003742 |
| 5 1 2 1 | 9 11 1 3 | 33 37 | (+) 6465 | 0.005117 |
| 5 1 2 1 | 10 11 1 3 | 34 37 | (+) 6466 | -0.005703 |
| 5 1 2 1 | 13 11 1 3 | 37 37 | (+) 6469 | 0.003574 |
| 5 1 2 1 | 6 12 1 3 | 30 38 | (-) 6517 | 0.007152 |
| 5 1 2 1 | 13 12 1 3 | 37 38 | (-) 6524 | 0.009631 |
| 5 1 2 1 | 6 13 1 3 | 30 39 | (-) 6572 | -0.003500 |
| 8 1 3 1 | 3 2 1 3 | 41 28 | (-) 5978 | -0.004145 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.011343 |
| 2 1 5 1 | 4 12 1 2 | 45 25 | (-) 5817 | -0.003673 |
| 2 1 5 1 | 1 10 2 3 | 49 36 | (+) 6426 | 0.005466 |
| 2 1 5 1 | 2 10 2 3 | 50 36 | (+) 6427 | 0.006212 |
| 2 1 5 1 | 2 10 2 3 | 50 36 | (-) 6427 | 0.003394 |
| 2 1 5 1 | 3 10 2 3 | 51 36 | (+) 6428 | 0.004959 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (+) 6586 | -0.004871 |
| 2 1 5 1 | 3 13 1 3 | 44 39 | (-) 6586 | 0.008144 |
| 2 1 5 1 | 6 13 1 3 | 47 39 | (+) 6589 | 0.004042 |
| 6 2 1 2 | 1 1 1 1 | 1 40 | (-) 6598 | -0.006211 |
| 6 2 1 2 | 8 1 1 1 | 8 40 | (-) 6605 | -0.007852 |
| 6 2 1 2 | 4 5 2 1 | 12 44 | (-) 6829 | -0.003823 |
| 5 2 2 2 | 5 1 1 1 | 29 40 | (-) 6626 | -0.008718 |
| 5 2 2 2 | 7 5 1 1 | 31 44 | (-) 6848 | 0.003621 |
| 8 2 3 2 | 3 3 1 1 | 41 42 | (-) 6748 | -0.003734 |
| 2 2 5 2 | 7 2 2 1 | 55 41 | (-) 6707 | -0.005552 |
| 2 2 5 2 | 4 5 2 1 | 52 44 | (-) 6869 | 0.004125 |
| 6 5 1 5 | 3 5 2 1 | 11 58 | (-) 7598 | 0.005552 |
| 6 5 1 5 | 6 7 3 2 | 22 74 | (-) 8489 | 0.004104 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.003897 |
| 7 4 1 1 | 6 2 3 2 | 22 5 | (-) 9149 | -0.003929 |
| 7 4 1 1 | 7 2 3 2 | 23 5 | (-) 9150 | -0.003841 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (+) 9694 | -0.004999 |
| 7 3 1 2 | 1 6 3 1 | 17 15 | (-) 9694 | -0.003767 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (-) 9700 | 0.005099 |
| 8 3 2 2 | 2 7 1 1 | 26 16 | (+) 9758 | -0.006595 |
| 3 3 5 2 | 4 6 2 1 | 52 15 | (+) 9729 | 0.008072 |
| 8 3 1 1 | 3 3 1 3 | 3 17 | (-) 11001 | -0.003573 |
| 8 3 1 1 | 2 3 3 3 | 8 17 | (-) 11006 | -0.005539 |
| 8 3 1 1 | 3 7 3 3 | 9 21 | (-) 11131 | -0.007426 |
| 7 3 2 1 | 1 6 1 3 | 10 20 | (-) 11101 | -0.004734 |
| 6 3 3 1 | 4 2 1 3 | 21 16 | (-) 10988 | 0.003829 |
| 6 3 3 1 | 1 5 1 3 | 18 19 | (-) 11078 | 0.007323 |
| 6 3 3 1 | 4 6 1 3 | 21 20 | (-) 11112 | -0.004087 |
| 4 3 5 1 | 3 2 1 3 | 28 16 | (+) 10995 | 0.005631 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.011292 |
| 4 3 5 1 | 3 3 1 3 | 28 17 | (-) 11026 | 0.004012 |
| 4 3 5 1 | 1 3 2 3 | 29 17 | (+) 11027 | -0.004797 |
| 4 3 5 1 | 2 4 2 3 | 30 18 | (-) 11059 | 0.003555 |
| 8 1 1 3 | 3 10 2 1 | 6 34 | (+) 11531 | -0.003406 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.004839 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.004111 |
| 6 1 3 3 | 7 6 1 1 | 24 30 | (+) 11425 | -0.004070 |
| 6 1 3 3 | 7 6 1 1 | 24 30 | (-) 11425 | 0.003678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.003390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9417 %
Double Excitation Contribution (+/-): 0.5341 % / 2.5243 %
||T1||/||T2|| : 5.6301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.918992 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.037905 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.044470 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.091706 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.043704 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.043989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034976
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2378411893 6.4719879833
2 0.5054529644 13.7540748131
3 0.7481813614 20.3590504843
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.066667657225878
@@ 7 2 -108.799055882182429
@@ 7 3 -108.556327485119567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0301 %
Double Excitation Contribution : 5.9699 %
||T1||/||T2|| : 3.9687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.960322 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.071704 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.055578 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.105621 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.127194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.193938
Printed all double excitations greater than 0.048867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3263 %
Double Excitation Contribution : 2.6737 %
||T1||/||T2|| : 6.0333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.945475 |
| 5 3 | 2 1 | 29 | | -0.242236 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.038046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.032703
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3814 %
Double Excitation Contribution : 14.6186 %
||T1||/||T2|| : 2.4167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 29 | | -0.463226 |
| 7 1 | 1 2 | 9 | | -0.756385 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.164295 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.239532 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.080495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.184804
Printed all double excitations greater than 0.076469
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2016087459 5.4860530453
2 0.4581461324 12.4667904328
3 0.7285989749 19.8261866410
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.102900100616665
@@ 7 2 -108.846362714145201
@@ 7 3 -108.575909871634721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3705 %
Double Excitation Contribution (+/-): 0.5096 % / 1.1199 %
||T1||/||T2|| : 7.7698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.980472 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026760 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.040546 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.051795 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.040587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2818 %
Double Excitation Contribution (+/-): 0.1701 % / 0.5480 %
||T1||/||T2|| : 11.7575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.939257 |
| 5 3 | 2 1 | 29 | | -0.273126 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 3 1 2 | 2 10 | (-) 758 | -0.007851 |
| 5 3 1 1 | 8 3 1 2 | 8 10 | (-) 764 | -0.008365 |
| 5 3 1 1 | 13 3 1 2 | 13 10 | (-) 769 | -0.008365 |
| 5 3 1 1 | 1 3 2 2 | 15 10 | (-) 771 | 0.004862 |
| 5 3 1 1 | 2 3 2 2 | 16 10 | (-) 772 | 0.003835 |
| 5 3 1 1 | 4 3 2 2 | 18 10 | (-) 774 | 0.004005 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (+) 788 | 0.005047 |
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.013664 |
| 5 3 1 1 | 5 3 3 2 | 33 10 | (-) 789 | 0.003975 |
| 5 3 1 1 | 1 4 1 2 | 1 11 | (-) 841 | 0.003767 |
| 5 3 1 1 | 1 5 1 3 | 1 19 | (-) 1513 | -0.007070 |
| 5 3 1 1 | 2 5 1 3 | 2 19 | (-) 1514 | -0.005311 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | -0.004163 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.011526 |
| 5 3 1 1 | 6 6 2 3 | 20 20 | (-) 1616 | -0.003640 |
| 5 3 1 1 | 14 7 3 3 | 42 21 | (-) 1722 | 0.004048 |
| 6 3 2 1 | 4 7 1 3 | 46 21 | (-) 1726 | 0.003549 |
| 7 3 3 1 | 1 5 1 3 | 51 19 | (-) 1563 | 0.005156 |
| 7 3 3 1 | 3 5 1 3 | 53 19 | (-) 1565 | 0.005369 |
| 7 3 3 1 | 4 5 1 3 | 54 19 | (-) 1566 | 0.005944 |
| 7 3 3 1 | 5 5 1 3 | 55 19 | (-) 1567 | 0.006296 |
| 1 3 5 1 | 7 2 2 2 | 78 9 | (-) 750 | 0.003969 |
| 1 3 5 1 | 7 4 1 3 | 65 18 | (+) 1493 | -0.003676 |
| 1 3 5 1 | 13 4 2 3 | 84 18 | (-) 1512 | -0.004707 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | 0.005324 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.004839 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.009592 |
| 5 1 1 3 | 9 4 3 1 | 37 28 | (-) 2305 | 0.004104 |
| 5 1 1 3 | 12 4 3 1 | 40 28 | (-) 2308 | 0.004280 |
| 5 1 1 3 | 13 4 3 1 | 41 28 | (-) 2309 | 0.004394 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.016773 |
| 5 1 1 3 | 9 9 1 1 | 9 33 | (-) 2697 | 0.004096 |
| 5 1 1 3 | 10 9 1 1 | 10 33 | (+) 2698 | -0.004758 |
| 5 1 1 3 | 13 9 3 1 | 41 33 | (-) 2729 | 0.004271 |
| 5 1 1 3 | 6 10 1 1 | 6 34 | (+) 2778 | 0.003406 |
| 5 1 1 3 | 6 10 1 1 | 6 34 | (-) 2778 | -0.003962 |
| 5 1 1 3 | 2 10 3 1 | 30 34 | (-) 2802 | -0.007205 |
| 6 1 2 3 | 2 9 1 1 | 44 33 | (-) 2732 | 0.003424 |
| 6 1 2 3 | 3 9 1 1 | 45 33 | (-) 2733 | 0.004231 |
| 7 1 3 3 | 5 8 1 1 | 55 32 | (-) 2659 | 0.004782 |
| 1 1 5 3 | 9 3 1 1 | 67 27 | (-) 2251 | -0.004303 |
| 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | -0.009020 |
| 1 1 5 3 | 13 3 1 1 | 71 27 | (-) 2255 | -0.012159 |
| 1 1 5 3 | 1 3 2 1 | 72 27 | (-) 2256 | -0.008626 |
| 1 1 5 3 | 3 3 2 1 | 74 27 | (-) 2258 | -0.006089 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.003636 |
| 1 1 5 3 | 4 8 1 1 | 62 32 | (+) 2666 | 0.006348 |
| 1 1 5 3 | 10 8 1 1 | 68 32 | (+) 2672 | 0.004070 |
| 1 1 5 3 | 10 8 1 1 | 68 32 | (-) 2672 | -0.003549 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | (-) 2675 | -0.003834 |
| 1 1 5 3 | 3 8 2 1 | 74 32 | (-) 2678 | -0.007740 |
| 1 1 5 3 | 4 8 2 1 | 75 32 | (-) 2679 | -0.010926 |
| 1 1 5 3 | 5 8 2 1 | 76 32 | (-) 2680 | -0.008819 |
| 1 1 5 3 | 7 8 2 1 | 78 32 | (-) 2682 | -0.004622 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | 0.008904 |
| 1 1 5 3 | 13 9 2 1 | 84 33 | (-) 2772 | -0.004674 |
| 5 4 2 1 | 5 2 1 2 | 29 5 | (-) 4701 | -0.003929 |
| 5 4 2 1 | 6 2 1 2 | 30 5 | (-) 4702 | -0.003841 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (+) 5152 | -0.004999 |
| 8 3 3 2 | 2 4 1 1 | 40 13 | (-) 5152 | -0.003767 |
| 2 3 5 2 | 5 4 2 1 | 53 13 | (-) 5165 | 0.005099 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.010447 |
| 8 1 2 1 | 3 2 1 2 | 27 15 | (-) 6844 | -0.004189 |
| 5 1 3 1 | 8 13 1 1 | 35 13 | (-) 6742 | -0.003904 |
| 5 1 3 1 | 9 13 1 1 | 36 13 | (-) 6743 | -0.004604 |
| 5 1 3 1 | 14 2 1 3 | 41 28 | (-) 7573 | -0.004145 |
| 5 1 3 1 | 5 11 1 3 | 32 37 | (-) 8059 | 0.005552 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.011343 |
| 3 1 5 1 | 4 12 1 2 | 45 25 | (-) 7412 | -0.003673 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (+) 8249 | -0.004309 |
| 7 2 1 2 | 2 2 1 1 | 2 41 | (-) 8249 | -0.004106 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (+) 8250 | -0.004999 |
| 7 2 1 2 | 3 2 1 1 | 3 41 | (-) 8250 | -0.003767 |
| 7 2 1 2 | 6 2 1 1 | 6 41 | (+) 8253 | -0.003742 |
| 7 2 1 2 | 1 2 3 1 | 17 41 | (+) 8264 | 0.005466 |
| 7 2 1 2 | 2 2 3 1 | 18 41 | (+) 8265 | 0.006212 |
| 7 2 1 2 | 2 2 3 1 | 18 41 | (-) 8265 | 0.003394 |
| 7 2 1 2 | 3 2 3 1 | 19 41 | (+) 8266 | 0.004959 |
| 7 2 1 2 | 1 3 1 1 | 1 42 | (+) 8303 | 0.005117 |
| 7 2 1 2 | 2 3 1 1 | 2 42 | (+) 8304 | -0.005703 |
| 7 2 1 2 | 5 3 1 1 | 5 42 | (+) 8307 | 0.003574 |
| 7 2 1 2 | 5 4 1 1 | 5 43 | (-) 8362 | 0.007152 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (+) 8424 | -0.004871 |
| 7 2 1 2 | 4 5 2 1 | 12 44 | (-) 8424 | 0.008144 |
| 7 2 1 2 | 7 5 2 1 | 15 44 | (+) 8427 | 0.004042 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (+) 8436 | 0.006595 |
| 7 2 1 2 | 8 5 3 1 | 24 44 | (-) 8436 | -0.007852 |
| 7 2 1 2 | 7 7 3 1 | 23 46 | (-) 8545 | 0.005552 |
| 8 2 2 2 | 3 3 1 1 | 27 42 | (-) 8329 | 0.004773 |
| 8 2 2 2 | 2 4 1 1 | 26 43 | (-) 8383 | 0.005879 |
| 8 2 2 2 | 3 4 1 1 | 27 43 | (-) 8384 | 0.004031 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.005441 |
| 5 2 3 2 | 13 3 1 1 | 40 42 | (+) 8342 | -0.003723 |
| 5 2 3 2 | 13 3 1 1 | 40 42 | (-) 8342 | 0.005079 |
| 5 2 3 2 | 14 3 1 1 | 41 42 | (+) 8343 | 0.005173 |
| 5 2 3 2 | 14 3 1 1 | 41 42 | (-) 8343 | -0.009557 |
| 5 2 3 2 | 4 5 1 1 | 31 44 | (-) 8443 | -0.006211 |
| 3 2 5 2 | 2 3 1 1 | 43 42 | (+) 8345 | -0.005053 |
| 3 2 5 2 | 3 3 1 1 | 44 42 | (+) 8346 | -0.007707 |
| 3 2 5 2 | 4 3 1 1 | 45 42 | (-) 8347 | -0.003848 |
| 3 2 5 2 | 6 3 1 1 | 47 42 | (+) 8349 | -0.003435 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (+) 8355 | -0.008072 |
| 3 2 5 2 | 5 3 2 1 | 53 42 | (-) 8355 | 0.009631 |
| 3 2 5 2 | 5 4 2 1 | 53 43 | (-) 8410 | -0.003500 |
| 3 2 5 2 | 4 5 2 1 | 52 44 | (-) 8464 | -0.008718 |
| 7 3 1 3 | 1 1 2 1 | 9 47 | (-) 8586 | -0.003734 |
| 7 3 1 3 | 4 3 3 1 | 20 49 | (-) 8707 | 0.004125 |
| 5 3 3 3 | 8 2 1 1 | 35 48 | (-) 8667 | -0.003823 |
| 3 3 5 3 | 6 2 1 1 | 47 48 | (-) 8679 | 0.003621 |
| 7 5 1 5 | 6 7 3 2 | 22 74 | (-) 10084 | 0.004104 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.003897 |
| 7 2 2 1 | 7 3 1 3 | 16 17 | (-) 11014 | 0.003678 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.004111 |
| 8 1 1 2 | 3 10 2 1 | 6 31 | (-) 11438 | -0.003573 |
| 8 1 1 2 | 2 12 3 1 | 8 33 | (-) 11502 | 0.007323 |
| 8 1 1 2 | 2 13 3 1 | 8 34 | (+) 11533 | -0.003406 |
| 8 1 1 2 | 2 13 3 1 | 8 34 | (-) 11533 | 0.004087 |
| 7 1 2 2 | 2 9 1 1 | 11 30 | (-) 11412 | 0.003829 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.011292 |
| 7 1 2 2 | 7 11 1 1 | 16 32 | (+) 11479 | -0.004411 |
| 7 1 2 2 | 8 11 1 1 | 17 32 | (-) 11480 | -0.003555 |
| 6 1 3 2 | 1 9 1 1 | 18 30 | (+) 11419 | 0.005631 |
| 6 1 3 2 | 7 9 1 1 | 24 30 | (+) 11425 | 0.003793 |
| 6 1 3 2 | 1 10 1 1 | 18 31 | (-) 11450 | 0.004012 |
| 6 1 3 2 | 2 10 1 1 | 19 31 | (+) 11451 | -0.004797 |
| 6 1 3 2 | 3 11 1 1 | 20 32 | (+) 11483 | -0.004259 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (+) 11427 | -0.004070 |
| 4 1 5 2 | 1 9 1 1 | 26 30 | (-) 11427 | 0.005539 |
| 4 1 5 2 | 2 9 1 1 | 27 30 | (+) 11428 | 0.007274 |
| 4 1 5 2 | 3 9 1 1 | 28 30 | (+) 11429 | 0.010682 |
| 4 1 5 2 | 1 9 2 1 | 29 30 | (+) 11430 | 0.008916 |
| 4 1 5 2 | 3 9 2 1 | 31 30 | (+) 11432 | 0.004394 |
| 4 1 5 2 | 3 12 2 1 | 31 33 | (-) 11525 | -0.004734 |
| 4 1 5 2 | 2 13 2 1 | 30 34 | (-) 11555 | -0.007426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.003390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9417 %
Double Excitation Contribution (+/-): 0.5341 % / 2.5243 %
||T1||/||T2|| : 5.6301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.918992 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.037905 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.043704 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.091706 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.044470 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.043989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034976
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2437672874 6.6332453148
2 0.2716777070 7.3927264674
3 0.8852903332 24.0899753947
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.060741559152632
@@ 8 2 -109.032831139500374
@@ 8 3 -108.419218513314405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6398 %
Double Excitation Contribution : 2.3602 %
||T1||/||T2|| : 6.4319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.693079 |
| 7 2 | 1 1 | 10 | | 0.693084 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.032842 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.032842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197626
Printed all double excitations greater than 0.030726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1463 %
Double Excitation Contribution : 2.8537 %
||T1||/||T2|| : 5.8345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.692454 |
| 7 2 | 1 1 | 10 | | 0.692450 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.034281 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.034279 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.042696 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.042696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197126
Printed all double excitations greater than 0.033786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5384 %
Double Excitation Contribution : 7.4616 %
||T1||/||T2|| : 3.5216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.674797 |
| 7 2 | 2 1 | 11 | | 0.674821 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.083441 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.097995 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.097993 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.083441 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.058953 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.058958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.192394
Printed all double excitations greater than 0.054632
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2025352813 5.5112653568
2 0.2407319439 6.5506494164
3 0.8797786359 23.9399944804
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.101973565191287
@@ 8 2 -109.063776902660919
@@ 8 3 -108.424730210666240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3289 %
Double Excitation Contribution (+/-): 0.1660 % / 0.5051 %
||T1||/||T2|| : 12.1659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.697014 |
| 7 2 | 1 1 | 10 | | 0.697019 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.016653 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.016653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1182 %
Double Excitation Contribution (+/-): 0.1999 % / 0.6819 %
||T1||/||T2|| : 10.6021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.698203 |
| 7 2 | 1 1 | 10 | | -0.698190 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.019249 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.019246 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.021204 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.021204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0451 %
Double Excitation Contribution (+/-): 0.3874 % / 1.5675 %
||T1||/||T2|| : 7.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.692107 |
| 7 2 | 2 1 | 11 | | 0.691998 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.036411 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.043680 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.043679 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.036411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027964
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3045088465367485
Iter. 1: Coupled cluster CCSD energy : -109.1266247572563088
Iter. 2: Coupled cluster CCSD energy : -109.1919432814907509
Iter. 3: Coupled cluster CCSD energy : -109.1971661281888117
Iter. 4: Coupled cluster CCSD energy : -109.2025085004979985
Iter. 5: Coupled cluster CCSD energy : -109.2039728260194380
Iter. 6: Coupled cluster CCSD energy : -109.2043062748482498
Iter. 7: Coupled cluster CCSD energy : -109.2044087197428013
Iter. 8: Coupled cluster CCSD energy : -109.2044372914094481
Iter. 9: Coupled cluster CCSD energy : -109.2044360924292761
Iter. 10: Coupled cluster CCSD energy : -109.2044370512623885
Iter. 11: Coupled cluster CCSD energy : -109.2044360436901371
Iter. 12: Coupled cluster CCSD energy : -109.2044364966143633
Iter. 13: Coupled cluster CCSD energy : -109.2044362836823552
Iter. 14: Coupled cluster CCSD energy : -109.2044363206566402
Iter. 15: Coupled cluster CCSD energy : -109.2044363309241817
Iter. 16: Coupled cluster CCSD energy : -109.2044363449216462
Iter. 17: Coupled cluster CCSD energy : -109.2044363496523829
CCSD energy converged to within 0.10D-07 is -109.204436349652
Final 2-norm of the CC vector function: 1.32613362D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7184201250
Total RSTAR energy: -109.3045088465
Total CCSD energy: -109.2044363497
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3506442753 9.5415160967
2 0.4118274917 11.2063961052
3 0.4901415176 13.3374291528
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.853792074336255
@@ 1 2 -108.792608857940579
@@ 1 3 -108.714294832048239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0285 %
Double Excitation Contribution : 98.9715 %
||T1||/||T2|| : 0.1019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.061370 |
| 2 2 | 2 1 | 41 | | -0.024009 |
| 3 3 | 1 1 | 47 | | 0.061369 |
| 3 3 | 2 1 | 48 | | -0.024010 |
| 5 5 | 1 2 | 68 | | -0.031661 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.388380 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.388379 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.761845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.020283
Printed all double excitations greater than 0.198969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0260 %
Double Excitation Contribution : 99.9740 %
||T1||/||T2|| : 0.0161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.011411 |
| 3 3 | 5 1 | 51 | | 0.011410 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282217 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.564444 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282217 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.282218 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.564445 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.282218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.003227
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7143 %
Double Excitation Contribution : 96.2857 %
||T1||/||T2|| : 0.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.127799 |
| 2 2 | 2 1 | 41 | | 0.044163 |
| 3 3 | 1 1 | 47 | | 0.127799 |
| 3 3 | 2 1 | 48 | | -0.044163 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.323059 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.323058 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.580016 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.580014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.038545
Printed all double excitations greater than 0.196251
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5422475148 14.7553054626
2 0.6081604607 16.5488879561
3 0.6156324718 16.7522117233
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.662188834836471
@@ 1 2 -108.596275889001248
@@ 1 3 -108.588803877816531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2076 %
Double Excitation Contribution (+/-): 73.7761 % / 13.0163 %
||T1||/||T2|| : 0.3901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.198318 |
| 3 3 | 1 1 | 47 | | 0.198318 |
| 5 5 | 1 2 | 68 | | 0.195859 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.213343 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.213343 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.806754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.072685
Printed all double excitations greater than 0.186325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2456 %
Double Excitation Contribution (+/-): 0.6158 % / 5.1386 %
||T1||/||T2|| : 4.0470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.755613 |
| 5 5 | 1 2 | 68 | | -0.538064 |
| 5 5 | 2 2 | 69 | | 0.244705 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.052415 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.052415 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.054421 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.117287 |
| 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | -0.048332 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.117287 |
| 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | -0.048332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.194160
Printed all double excitations greater than 0.047977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1891 %
Double Excitation Contribution (+/-): 0.6432 % / 15.1677 %
||T1||/||T2|| : 2.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.646206 |
| 5 5 | 1 2 | 68 | | 0.612202 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.246412 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.246412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.183509
Printed all double excitations greater than 0.079526
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4076722901 11.0933273186
2 0.5229137996 14.2292083099
3 0.5523418788 15.0299870788
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.796764059519745
@@ 2 2 -108.681522550042956
@@ 2 3 -108.652094470868775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9891 %
Double Excitation Contribution : 55.0109 %
||T1||/||T2|| : 0.9043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.657236 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.558459 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.181362 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.385786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.134148
Printed all double excitations greater than 0.148339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1185 %
Double Excitation Contribution : 60.8815 %
||T1||/||T2|| : 0.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.617323 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.162872 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.447162 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.531337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.125090
Printed all double excitations greater than 0.156053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3379 %
Double Excitation Contribution : 80.6621 %
||T1||/||T2|| : 0.4896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.088816 |
| 6 5 | 1 2 | 46 | | 0.418525 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.485672 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.186578 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.672029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.087950
Printed all double excitations greater than 0.179624
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3737966359 10.1715238750
2 0.4146864026 11.2841910265
3 0.4765146994 12.9666245680
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.830639713785516
@@ 2 2 -108.789749947098898
@@ 2 3 -108.727921650216430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4453 %
Double Excitation Contribution (+/-): 0.1305 % / 5.4242 %
||T1||/||T2|| : 4.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.959062 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.050376 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.139946 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.123977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194366
Printed all double excitations greater than 0.047137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3052 %
Double Excitation Contribution (+/-): 11.1588 % / 85.5360 %
||T1||/||T2|| : 0.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.041850 |
| 2 1 | 1 3 | 15 | | 0.137851 |
| 2 1 | 2 3 | 16 | | -0.044946 |
| 6 5 | 1 2 | 46 | | 0.086951 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.616630 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.322962 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.645399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.036360
Printed all double excitations greater than 0.196667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1324 %
Double Excitation Contribution (+/-): 35.8979 % / 42.9697 %
||T1||/||T2|| : 0.5176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.449963 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.585390 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.494685 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.386253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.091940
Printed all double excitations greater than 0.177615
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4076722901 11.0933273186
2 0.5229137996 14.2292083099
3 0.5523418788 15.0299870788
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.796764059519731
@@ 3 2 -108.681522550042956
@@ 3 3 -108.652094470868775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9891 %
Double Excitation Contribution : 55.0109 %
||T1||/||T2|| : 0.9043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.657236 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.181362 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.558459 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.385786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.134148
Printed all double excitations greater than 0.148339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1185 %
Double Excitation Contribution : 60.8815 %
||T1||/||T2|| : 0.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.617323 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.162872 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.531337 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.447162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.125090
Printed all double excitations greater than 0.156053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3379 %
Double Excitation Contribution : 80.6621 %
||T1||/||T2|| : 0.4896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.088816 |
| 7 5 | 1 2 | 46 | | 0.418525 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.186578 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.485672 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.672029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.087950
Printed all double excitations greater than 0.179624
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3737966359 10.1715238750
2 0.4146864026 11.2841910265
3 0.4765146994 12.9666245680
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.830639713785516
@@ 3 2 -108.789749947098898
@@ 3 3 -108.727921650216430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4453 %
Double Excitation Contribution (+/-): 0.1305 % / 5.4242 %
||T1||/||T2|| : 4.1234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.959062 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.139946 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.050376 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.123977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194366
Printed all double excitations greater than 0.047137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3052 %
Double Excitation Contribution (+/-): 11.1588 % / 85.5360 %
||T1||/||T2|| : 0.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.041850 |
| 3 1 | 1 3 | 15 | | 0.137851 |
| 3 1 | 2 3 | 16 | | -0.044946 |
| 7 5 | 1 2 | 46 | | 0.086951 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.616630 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.322962 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.645399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.036360
Printed all double excitations greater than 0.196667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1324 %
Double Excitation Contribution (+/-): 35.8979 % / 42.9697 %
||T1||/||T2|| : 0.5176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.449963 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.494685 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.585390 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.386253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.091940
Printed all double excitations greater than 0.177615
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4901415193 13.3374291978
2 0.4927293790 13.4078484443
3 0.5341689313 14.5354760226
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.714294830392078
@@ 4 2 -108.711706970622629
@@ 4 3 -108.670267418354499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9611 %
Double Excitation Contribution : 98.0389 %
||T1||/||T2|| : 0.1414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.092862 |
| 2 3 | 2 1 | 18 | | -0.032091 |
| 3 2 | 1 1 | 10 | | 0.092862 |
| 3 2 | 2 1 | 11 | | -0.032091 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.656234 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.656198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.028008
Printed all double excitations greater than 0.198029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5698 %
Double Excitation Contribution : 96.4302 %
||T1||/||T2|| : 0.1924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.124780 |
| 2 3 | 2 1 | 18 | | -0.043896 |
| 3 2 | 1 1 | 10 | | 0.124780 |
| 3 2 | 2 1 | 11 | | -0.043896 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.637849 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.637816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9212
Printed all single excitations greater than 0.037788
Printed all double excitations greater than 0.196398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5215 %
Double Excitation Contribution : 94.4785 %
||T1||/||T2|| : 0.2417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.157590 |
| 2 3 | 2 1 | 18 | | 0.048766 |
| 3 2 | 1 1 | 10 | | 0.157590 |
| 3 2 | 2 1 | 11 | | -0.048767 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.465575 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.465592 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.465575 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.465592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.046996
Printed all double excitations greater than 0.194400
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3488671593 9.4931583088
2 0.4083087806 11.1106471057
3 0.5114300392 13.9167192931
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.855569190394334
@@ 4 2 -108.796127569034894
@@ 4 3 -108.693006310456965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2592 %
Double Excitation Contribution (+/-): 0.0709 % / 99.6699 %
||T1||/||T2|| : 0.0510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.032907 |
| 3 2 | 1 1 | 10 | | -0.032907 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.491937 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.484173 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.491937 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.484173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.010183
Printed all double excitations greater than 0.199741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9940 %
Double Excitation Contribution (+/-): 0.1669 % / 98.8392 %
||T1||/||T2|| : 0.1002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.067114 |
| 3 2 | 1 1 | 10 | | 0.067114 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.498804 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.474375 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.498804 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.474375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.019939
Printed all double excitations greater than 0.199004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5832 %
Double Excitation Contribution (+/-): 6.1478 % / 81.2691 %
||T1||/||T2|| : 0.3794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.234124 |
| 2 3 | 2 1 | 18 | | -0.084680 |
| 3 2 | 1 1 | 10 | | -0.234124 |
| 3 2 | 2 1 | 11 | | 0.084680 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.316839 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.388273 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.411153 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.388273 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.411153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.070945
Printed all double excitations greater than 0.186994
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2129694870 5.7951945345
2 0.3572806225 9.7221002899
3 0.5981366031 16.2761249171
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.991466862699582
@@ 5 2 -108.847155727142450
@@ 5 3 -108.606299746548657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5347 %
Double Excitation Contribution : 4.4653 %
||T1||/||T2|| : 4.6255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.685720 |
| 7 3 | 1 1 | 51 | | -0.685720 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.066291 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.048179 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.066291 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | 0.048179 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.043007 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.057183 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.043007 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.057183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195484
Printed all double excitations greater than 0.042263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8056 %
Double Excitation Contribution : 4.1944 %
||T1||/||T2|| : 4.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.576901 |
| 5 1 | 2 3 | 30 | | 0.253227 |
| 6 2 | 1 1 | 43 | | 0.521594 |
| 7 3 | 1 1 | 51 | | 0.521594 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.043368 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.043368 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.049324 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.049324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195761
Printed all double excitations greater than 0.040960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5789 %
Double Excitation Contribution : 6.4211 %
||T1||/||T2|| : 3.8175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.772562 |
| 5 1 | 2 3 | 30 | | 0.237594 |
| 6 2 | 1 1 | 43 | | 0.311721 |
| 7 3 | 1 1 | 51 | | 0.311721 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.053367 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.062090 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.077819 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.077819 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.053678 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.061518 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.053678 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.061518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.193472
Printed all double excitations greater than 0.050680
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0786905231 2.1412780572
2 0.1404282003 3.8212457112
3 0.3975800640 10.8187038763
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.125745826572881
@@ 5 2 -109.064008149393729
@@ 5 3 -108.806856285632335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4189 %
Double Excitation Contribution (+/-): 0.1663 % / 0.4147 %
||T1||/||T2|| : 13.0805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.693513 |
| 7 3 | 1 1 | 51 | | 0.693513 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005623 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.005031 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005427 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006820 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005006 |
| 5 1 1 1 | 11 3 3 3 | 39 29 | (-) 2391 | -0.003149 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.005031 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005427 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006820 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005006 |
| 6 1 2 1 | 4 3 1 3 | 46 29 | (-) 2398 | -0.003149 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005623 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.005602 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003223 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004458 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004232 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003483 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.007785 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003537 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004418 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004697 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003223 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003483 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003537 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004418 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004697 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003533 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009385 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005602 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008928 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003951 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003084 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009410 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003839 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.007785 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004458 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004232 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004302 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004302 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.003702 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011541 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.004199 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003656 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004043 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011541 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004043 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005079 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004534 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004099 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003136 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003584 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003431 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003082 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003127 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007314 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003444 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.003763 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005079 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003986 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006467 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005025 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004956 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003239 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004089 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013424 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003797 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.011988 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003349 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003239 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007966 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004089 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004175 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003905 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011988 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011541 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004043 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003702 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011541 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004199 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003656 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004043 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004534 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004099 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003136 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003584 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003431 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003082 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003127 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007314 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005079 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003444 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.003763 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005079 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003239 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011988 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003986 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006467 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005025 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004956 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003239 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007966 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011988 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003349 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004089 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004089 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013424 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003797 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004175 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003905 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.009385 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009410 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003839 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008928 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003951 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003533 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.003049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3253 %
Double Excitation Contribution (+/-): 0.0906 % / 0.5841 %
||T1||/||T2|| : 12.1329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.696731 |
| 7 3 | 1 1 | 51 | | 0.696731 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.018301 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.018301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.016428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7486 %
Double Excitation Contribution (+/-): 0.2061 % / 1.0453 %
||T1||/||T2|| : 8.8832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.925658 |
| 5 1 | 2 3 | 30 | | -0.322766 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.035494 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.035494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022373
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2122250213 5.7749365949
2 0.4487631698 12.2114670323
3 0.6442666806 17.5313881797
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.992211328304606
@@ 6 2 -108.755673179866946
@@ 6 3 -108.560169669043518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4765 %
Double Excitation Contribution : 5.5235 %
||T1||/||T2|| : 4.1357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.963119 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059374 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.126880 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.074863 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.049886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194398
Printed all double excitations greater than 0.047004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8369 %
Double Excitation Contribution : 4.1631 %
||T1||/||T2|| : 4.7980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.928609 |
| 5 2 | 2 1 | 26 | | -0.267081 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.068716 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.043039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5629 %
Double Excitation Contribution : 47.4371 %
||T1||/||T2|| : 1.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.688974 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.503176 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.180881 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.344810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.145001
Printed all double excitations greater than 0.137749
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1683424395 4.5808307998
2 0.3998389438 10.8801711229
3 0.6469644285 17.6047976345
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.036093910161696
@@ 6 2 -108.804597405813368
@@ 6 3 -108.557471921137164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7647 %
Double Excitation Contribution (+/-): 0.1933 % / 1.0420 %
||T1||/||T2|| : 8.9416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.982142 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.022582 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.030236 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.044634 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0687 %
Double Excitation Contribution (+/-): 0.1242 % / 0.8071 %
||T1||/||T2|| : 10.3138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.931132 |
| 5 2 | 2 1 | 26 | | -0.297513 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.026523 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.021119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8588 %
Double Excitation Contribution (+/-): 1.8065 % / 24.3347 %
||T1||/||T2|| : 1.6809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.831974 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.217760 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.116235 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.123242 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.378323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.171882
Printed all double excitations greater than 0.102257
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2122250213 5.7749365949
2 0.4487631698 12.2114670323
3 0.6442666806 17.5313881797
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.992211328304592
@@ 7 2 -108.755673179866946
@@ 7 3 -108.560169669043518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4765 %
Double Excitation Contribution : 5.5235 %
||T1||/||T2|| : 4.1357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.963119 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.059374 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.074863 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.126880 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.049886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194398
Printed all double excitations greater than 0.047004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8369 %
Double Excitation Contribution : 4.1631 %
||T1||/||T2|| : 4.7980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.928609 |
| 5 3 | 2 1 | 29 | | -0.267081 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.068716 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.043039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5629 %
Double Excitation Contribution : 47.4371 %
||T1||/||T2|| : 1.0526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.688974 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.180881 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.503176 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.344810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.145001
Printed all double excitations greater than 0.137749
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1683424395 4.5808307998
2 0.3998389438 10.8801711229
3 0.6469644285 17.6047976345
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.036093910161696
@@ 7 2 -108.804597405813368
@@ 7 3 -108.557471921137164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7647 %
Double Excitation Contribution (+/-): 0.1933 % / 1.0420 %
||T1||/||T2|| : 8.9416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.982142 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.022582 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.044634 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.030236 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0687 %
Double Excitation Contribution (+/-): 0.1242 % / 0.8071 %
||T1||/||T2|| : 10.3138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.931132 |
| 5 3 | 2 1 | 29 | | -0.297513 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.026523 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.021119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8588 %
Double Excitation Contribution (+/-): 1.8065 % / 24.3347 %
||T1||/||T2|| : 1.6809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.831974 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.123242 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.116235 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.217760 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.378323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.171882
Printed all double excitations greater than 0.102257
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1908433219 5.1931109551
2 0.2129695433 5.7951960670
3 0.8347858350 22.7156780889
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.013593027791529
@@ 8 2 -108.991466806378995
@@ 8 3 -108.369650514663107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9421 %
Double Excitation Contribution : 3.0579 %
||T1||/||T2|| : 5.6305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.690041 |
| 7 2 | 1 1 | 10 | | 0.690041 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.035271 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.035271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196918
Printed all double excitations greater than 0.034974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5347 %
Double Excitation Contribution : 4.4653 %
||T1||/||T2|| : 4.6255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.685720 |
| 7 2 | 1 1 | 10 | | 0.685720 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.043008 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.057183 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.043008 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.057183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195484
Printed all double excitations greater than 0.042262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6292 %
Double Excitation Contribution : 18.3708 %
||T1||/||T2|| : 2.1079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 19 | | 0.632275 |
| 7 2 | 2 1 | 11 | | 0.632285 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.106340 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.126126 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.126127 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.106338 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.086590 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.086591 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.141865 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.116598 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.141864 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.116596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.180698
Printed all double excitations greater than 0.085722
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1404278424 3.8212359728
2 0.1782632991 4.8507911228
3 0.7442053008 20.2508563716
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.064008507272575
@@ 8 2 -109.026173050535121
@@ 8 3 -108.460231048837429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3253 %
Double Excitation Contribution (+/-): 0.0906 % / 0.5841 %
||T1||/||T2|| : 12.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.696731 |
| 7 2 | 1 1 | 10 | | 0.696731 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005612 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005612 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.007222 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004968 |
| 5 3 1 2 | 13 2 1 1 | 13 11 | (-) 853 | -0.003297 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.007222 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004968 |
| 5 3 1 2 | 6 2 2 1 | 20 11 | (-) 860 | -0.003297 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007017 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.009548 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007306 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.005256 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005447 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.005256 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005447 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.015525 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009079 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004064 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004152 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.015525 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009079 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004064 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.009548 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007306 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007017 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004152 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.004019 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.004019 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011753 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004108 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003683 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.004267 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003703 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.003988 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003716 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003859 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007054 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004524 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003728 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.003682 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006390 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005638 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.013929 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003855 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.004161 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004807 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003549 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004174 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005114 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003395 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003314 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003987 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004096 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004001 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003874 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011884 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003683 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.004267 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003703 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011753 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004108 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004524 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.003988 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003716 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003859 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007054 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003728 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.003682 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003314 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006390 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.004161 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004807 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003549 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005638 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003987 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004174 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005114 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003395 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011884 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004096 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.013929 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003855 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004001 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003874 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005378 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006286 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.009600 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.006436 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004825 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004176 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005043 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005338 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004318 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006936 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003536 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008752 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006701 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003437 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.003925 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.009600 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.006436 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005378 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006286 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004825 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006701 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004318 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003536 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008752 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005338 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006936 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003437 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004176 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005043 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.003925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.003286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9142 %
Double Excitation Contribution (+/-): 0.1076 % / 0.9782 %
||T1||/||T2|| : 9.5446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.696872 |
| 7 2 | 1 1 | 10 | | -0.696872 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.021234 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.028525 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.021234 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.028525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3208 %
Double Excitation Contribution (+/-): 0.6245 % / 96.0547 %
||T1||/||T2|| : 0.1853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.068114 |
| 6 3 | 2 1 | 19 | | -0.044028 |
| 7 2 | 2 1 | 11 | | -0.044032 |
| 8 1 | 1 3 | 7 | | -0.152795 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.674088 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.674085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.036446
Printed all double excitations greater than 0.196651
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.2044363496523829
Iter. 1: Coupled cluster CC3 energy : -109.2596675932270642
Iter. 2: Coupled cluster CC3 energy : -109.2453958846110140
Iter. 3: Coupled cluster CC3 energy : -109.2472714849041751
Iter. 4: Coupled cluster CC3 energy : -109.2479222255862084
Iter. 5: Coupled cluster CC3 energy : -109.2482072149225303
Iter. 6: Coupled cluster CC3 energy : -109.2483715873254084
Iter. 7: Coupled cluster CC3 energy : -109.2484086539324011
Iter. 8: Coupled cluster CC3 energy : -109.2484173696899745
Iter. 9: Coupled cluster CC3 energy : -109.2484182930868144
Iter. 10: Coupled cluster CC3 energy : -109.2484179527330781
Iter. 11: Coupled cluster CC3 energy : -109.2484182935385064
Iter. 12: Coupled cluster CC3 energy : -109.2484182221224245
Iter. 13: Coupled cluster CC3 energy : -109.2484182345267527
Iter. 14: Coupled cluster CC3 energy : -109.2484182264396964
CC3 energy converged to within 0.10D-07 is -109.248418226440
Final 2-norm of the CC vector function: 6.21882359D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7184201250
Total RSTAR energy: -109.2044363497
Total CC3 energy: -109.2484182264
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.490142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2714916213 7.3876628168
2 0.3423212414 9.3150348223
3 0.4030178468 10.9666734728
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.976926605147881
@@ 1 2 -108.906096985065020
@@ 1 3 -108.845400379638946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7057 %
Double Excitation Contribution : 99.2943 %
||T1||/||T2|| : 0.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.017953 |
| 2 2 | 1 1 | 40 | | 0.051419 |
| 2 2 | 2 1 | 41 | | -0.020668 |
| 3 3 | 1 1 | 47 | | 0.051419 |
| 3 3 | 2 1 | 48 | | -0.020668 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.384368 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.384368 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.762417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.016801
Printed all double excitations greater than 0.199293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0247 %
Double Excitation Contribution : 99.9753 %
||T1||/||T2|| : 0.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.011113 |
| 3 3 | 5 1 | 51 | | 0.011113 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282013 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.564027 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282013 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.282014 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.564028 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.282014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.003143
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2228 %
Double Excitation Contribution : 99.7772 %
||T1||/||T2|| : 0.0473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 29 | | -0.011355 |
| 2 2 | 1 1 | 40 | | 0.027441 |
| 2 2 | 2 1 | 41 | | -0.013020 |
| 3 3 | 1 1 | 47 | | -0.027441 |
| 3 3 | 2 1 | 48 | | 0.013020 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.225978 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.225978 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.611817 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.611817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.009440
Printed all double excitations greater than 0.199777
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= 0.403018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274300 7.464095
2 0.344841 9.383608
3 0.406539 11.062494
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= 0.406539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274180 7.460805
2 0.344743 9.380924
3 0.406404 11.058823
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= 0.406404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274184 7.460916
2 0.344746 9.381027
3 0.406409 11.058963
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.842008815825295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7169 %
Double Excitation Contribution : 99.2831 %
||T1||/||T2|| : 0.0850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.017701 |
| 2 2 | 1 1 | 40 | | 0.051844 |
| 2 2 | 2 1 | 41 | | -0.020804 |
| 3 3 | 1 1 | 47 | | 0.051844 |
| 3 3 | 2 1 | 48 | | -0.020804 |
| 5 5 | 1 2 | 68 | | -0.017301 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.384502 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.384502 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.762211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.016934
Printed all double excitations greater than 0.199282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0248 %
Double Excitation Contribution : 99.9752 %
||T1||/||T2|| : 0.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.011125 |
| 3 3 | 5 1 | 51 | | 0.011125 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.282001 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.563997 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.282001 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.282000 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.563996 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.282000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.003147
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2151 %
Double Excitation Contribution : 99.7849 %
||T1||/||T2|| : 0.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 29 | | -0.010819 |
| 2 2 | 1 1 | 40 | | 0.027079 |
| 2 2 | 2 1 | 41 | | -0.012649 |
| 3 3 | 1 1 | 47 | | -0.027079 |
| 3 3 | 2 1 | 48 | | 0.012649 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.219869 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.219869 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.617262 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.617262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.009276
Printed all double excitations greater than 0.199785
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= 0.344746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276076 7.512417
2 0.346447 9.427292
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= 0.346447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276027 7.511068
2 0.346401 9.426046
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.902017393248926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7246 %
Double Excitation Contribution : 99.2754 %
||T1||/||T2|| : 0.0854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.017531 |
| 2 2 | 1 1 | 40 | | 0.052131 |
| 2 2 | 2 1 | 41 | | -0.020901 |
| 3 3 | 1 1 | 47 | | 0.052131 |
| 3 3 | 2 1 | 48 | | -0.020901 |
| 5 5 | 1 2 | 68 | | -0.017687 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.384620 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.384620 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.762050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.017025
Printed all double excitations greater than 0.199274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0248 %
Double Excitation Contribution : 99.9752 %
||T1||/||T2|| : 0.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | 0.011131 |
| 3 3 | 5 1 | 51 | | 0.011131 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.281990 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.563978 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.281990 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.281989 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.563978 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.281989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.003148
Printed all double excitations greater than 0.199975
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278091 7.567243
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278033 7.565674
Converged root to diff. 0.000058 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.970384803081330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7330 %
Double Excitation Contribution : 99.2670 %
||T1||/||T2|| : 0.0859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.017358 |
| 2 2 | 1 1 | 40 | | 0.052440 |
| 2 2 | 2 1 | 41 | | -0.021006 |
| 3 3 | 1 1 | 47 | | 0.052440 |
| 3 3 | 2 1 | 48 | | -0.021006 |
| 5 5 | 1 2 | 68 | | -0.018097 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.384743 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.384743 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.761883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.017124
Printed all double excitations greater than 0.199266
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.615632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4412394073 12.0067350409
2 0.5330879692 14.5060615473
3 0.5941905201 16.1687465360
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.807178819130186
@@ 1 2 -108.715330257250557
@@ 1 3 -108.654227706353609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7953 %
Double Excitation Contribution (+/-): 81.7383 % / 15.4664 %
||T1||/||T2|| : 0.1696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.061468 |
| 3 3 | 1 1 | 47 | | 0.061468 |
| 5 5 | 1 2 | 68 | | 0.121155 |
| 5 5 | 2 2 | 69 | | -0.039798 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.234880 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.234880 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.840444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9168
Printed all single excitations greater than 0.033438
Printed all double excitations greater than 0.197185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.1156 %
Double Excitation Contribution (+/-): 0.8634 % / 75.0210 %
||T1||/||T2|| : 0.5637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.459023 |
| 5 5 | 2 2 | 69 | | -0.122138 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.567563 |
| 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | 0.183368 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.567563 |
| 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | 0.183368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.098215
Printed all double excitations greater than 0.174223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0697 %
Double Excitation Contribution (+/-): 0.5047 % / 2.4255 %
||T1||/||T2|| : 5.7555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.940691 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.060283 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.060283 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.038675 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.038675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034236
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= 0.594191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442266 12.034675
2 0.533920 14.528694
3 0.594442 16.175582
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= 0.594442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442255 12.034371
2 0.533912 14.528481
3 0.594440 16.175534
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.653978284971856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8420 %
Double Excitation Contribution (+/-): 81.7029 % / 15.4550 %
||T1||/||T2|| : 0.1710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.062817 |
| 3 3 | 1 1 | 47 | | 0.062817 |
| 5 5 | 1 2 | 68 | | 0.121478 |
| 5 5 | 2 2 | 69 | | -0.039874 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.234790 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.234790 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.840278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9168
Printed all single excitations greater than 0.033717
Printed all double excitations greater than 0.197137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.3387 %
Double Excitation Contribution (+/-): 0.8604 % / 74.8010 %
||T1||/||T2|| : 0.5672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.461206 |
| 5 5 | 2 2 | 69 | | -0.122855 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.566613 |
| 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | 0.183306 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.566613 |
| 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | 0.183306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.098668
Printed all double excitations greater than 0.173967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0837 %
Double Excitation Contribution (+/-): 0.5022 % / 2.4140 %
||T1||/||T2|| : 5.7698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.940648 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.059915 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.059915 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.038656 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.038656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.197062
Printed all double excitations greater than 0.034154
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= 0.533912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.445051 12.110459
2 0.536182 14.590247
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= 0.536182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444949 12.107680
2 0.536103 14.588106
Converged root to diff. 0.000079 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.712315166859696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9711 %
Double Excitation Contribution (+/-): 81.6045 % / 15.4244 %
||T1||/||T2|| : 0.1750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.066397 |
| 3 3 | 1 1 | 47 | | 0.066397 |
| 5 5 | 1 2 | 68 | | 0.122380 |
| 5 5 | 2 2 | 69 | | -0.040086 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.234550 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.234550 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.839836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9169
Printed all single excitations greater than 0.034474
Printed all double excitations greater than 0.197006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9659 %
Double Excitation Contribution (+/-): 0.8529 % / 74.1812 %
||T1||/||T2|| : 0.5768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.467290 |
| 5 5 | 2 2 | 69 | | -0.124675 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.563997 |
| 5 6 2 1 | 2 1 1 3 | 26 17 | (-) 10530 | 0.182923 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.563997 |
| 5 7 3 1 | 2 1 1 3 | 29 17 | (-) 12151 | 0.182923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.099932
Printed all double excitations greater than 0.173244
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.444949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448912 12.215515
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448746 12.211003
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448753 12.211179
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.799665638888612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1595 %
Double Excitation Contribution (+/-): 81.4575 % / 15.3830 %
||T1||/||T2|| : 0.1806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.071266 |
| 3 3 | 1 1 | 47 | | 0.071266 |
| 5 5 | 1 2 | 68 | | 0.123743 |
| 5 5 | 2 2 | 69 | | -0.040407 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.234201 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.234201 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.839171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9171
Printed all single excitations greater than 0.035550
Printed all double excitations greater than 0.196815
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.552342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3293449087 8.9619308491
2 0.4386740815 11.9369289745
3 0.4888106962 13.3012156591
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.919073317708680
@@ 2 2 -108.809744144943508
@@ 2 3 -108.759607530279794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7446 %
Double Excitation Contribution : 84.2554 %
||T1||/||T2|| : 0.4323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.384363 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.670862 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.211767 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.540201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.079359
Printed all double excitations greater than 0.183582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6744 %
Double Excitation Contribution : 94.3256 %
||T1||/||T2|| : 0.2453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | -0.228091 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.371279 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.809545 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.297311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.047642
Printed all double excitations greater than 0.194243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7346 %
Double Excitation Contribution : 34.2654 %
||T1||/||T2|| : 1.3851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.799397 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.130998 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.289554 |
| 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.163599 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.200471 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.215743 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.204809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.162154
Printed all double excitations greater than 0.117073
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= 0.488811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332092 9.036696
2 0.441455 12.012613
3 0.490240 13.340096
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= 0.490240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332033 9.035086
2 0.441395 12.010969
3 0.490213 13.339387
Converged root to diff. 0.000026 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.758204751371480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2245 %
Double Excitation Contribution : 83.7755 %
||T1||/||T2|| : 0.4401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.390314 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.669426 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.211120 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.537925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.080559
Printed all double excitations greater than 0.183058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0752 %
Double Excitation Contribution : 93.9248 %
||T1||/||T2|| : 0.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | -0.236422 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.365197 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.807900 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.301732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.049296
Printed all double excitations greater than 0.193830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7608 %
Double Excitation Contribution : 34.2392 %
||T1||/||T2|| : 1.3859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.799721 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.145799 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.279547 |
| 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | -0.163488 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.199473 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.219695 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.205651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.162186
Printed all double excitations greater than 0.117029
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= 0.441395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334034 9.089520
2 0.443431 12.066383
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= 0.443431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333953 9.087330
2 0.443349 12.064140
Converged root to diff. 0.000082 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.805069230503463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5796 %
Double Excitation Contribution : 83.4204 %
||T1||/||T2|| : 0.4458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.394666 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.668345 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.210669 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.536225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.081436
Printed all double excitations greater than 0.182670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3909 %
Double Excitation Contribution : 93.6091 %
||T1||/||T2|| : 0.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | -0.242799 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.360643 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.806536 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.305041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.050560
Printed all double excitations greater than 0.193504
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338126 9.200883
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337978 9.196850
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337984 9.196999
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.910434708128633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3386 %
Double Excitation Contribution : 82.6614 %
||T1||/||T2|| : 0.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.403806 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.666078 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.209749 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.532500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.083279
Printed all double excitations greater than 0.181837
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.476515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3138382335 8.5399727528
2 0.3361891727 9.1481727447
3 0.3984271116 10.8417532141
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.934579992892424
@@ 2 2 -108.912229053772720
@@ 2 3 -108.849991114814230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9463 %
Double Excitation Contribution (+/-): 9.6416 % / 84.4122 %
||T1||/||T2|| : 0.2514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.105534 |
| 2 1 | 2 3 | 16 | | -0.050407 |
| 6 5 | 1 2 | 46 | | -0.209860 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.583219 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.299569 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.667685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.048770
Printed all double excitations greater than 0.193963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.6397 %
Double Excitation Contribution (+/-): 14.8807 % / 30.4796 %
||T1||/||T2|| : 1.0975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.729266 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.217684 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.376494 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.439054 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.203651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.147837
Printed all double excitations greater than 0.134700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1731 %
Double Excitation Contribution (+/-): 9.5684 % / 10.2585 %
||T1||/||T2|| : 2.0109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.882508 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.151814 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.301616 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.128767 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.124607 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.155974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.179079
Printed all double excitations greater than 0.089055
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= 0.398427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317270 8.633354
2 0.339280 9.232288
3 0.400065 10.886332
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= 0.400065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317201 8.631469
2 0.339225 9.230788
3 0.400044 10.885755
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.848374076146939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0912 %
Double Excitation Contribution (+/-): 9.5130 % / 84.3958 %
||T1||/||T2|| : 0.2547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.106524 |
| 2 1 | 2 3 | 16 | | -0.050642 |
| 6 5 | 1 2 | 46 | | -0.212633 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.581974 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.297518 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.668603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.049361
Printed all double excitations greater than 0.193813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.9723 %
Double Excitation Contribution (+/-): 14.0039 % / 29.0238 %
||T1||/||T2|| : 1.1507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.744623 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.221897 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.365071 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.427617 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.188278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.150960
Printed all double excitations greater than 0.131191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6475 %
Double Excitation Contribution (+/-): 10.0993 % / 10.2532 %
||T1||/||T2|| : 1.9782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.879675 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.139809 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.310016 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.139192 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.110729 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.168272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.178491
Printed all double excitations greater than 0.090227
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= 0.339225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319721 8.700061
2 0.341428 9.290719
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= 0.341428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319634 8.697677
2 0.341361 9.288915
Converged root to diff. 0.000066 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.907056880454661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2029 %
Double Excitation Contribution (+/-): 9.4255 % / 84.3716 %
||T1||/||T2|| : 0.2572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.107215 |
| 2 1 | 2 3 | 16 | | -0.050819 |
| 6 5 | 1 2 | 46 | | -0.214782 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.581050 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.296115 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.669168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.049811
Printed all double excitations greater than 0.193698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.6921 %
Double Excitation Contribution (+/-): 13.3446 % / 27.9633 %
||T1||/||T2|| : 1.1920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.755744 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.225008 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.356249 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.418840 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.176658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.153222
Printed all double excitations greater than 0.128542
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320506 8.721405
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320471 8.720461
Converged root to diff. 0.000035 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.927947160806795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2079 %
Double Excitation Contribution (+/-): 9.4241 % / 84.3680 %
||T1||/||T2|| : 0.2573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.107482 |
| 2 1 | 2 3 | 16 | | -0.050858 |
| 6 5 | 1 2 | 46 | | -0.214734 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.580997 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.296092 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.669165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.049831
Printed all double excitations greater than 0.193693
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.552342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3293449087 8.9619308491
2 0.4386740815 11.9369289745
3 0.4888106962 13.3012156591
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.919073317708694
@@ 3 2 -108.809744144943508
@@ 3 3 -108.759607530279794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7446 %
Double Excitation Contribution : 84.2554 %
||T1||/||T2|| : 0.4323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.384363 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.211767 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.670862 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.540201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.079359
Printed all double excitations greater than 0.183582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6744 %
Double Excitation Contribution : 94.3256 %
||T1||/||T2|| : 0.2453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | -0.228091 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.371279 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.297311 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.809545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.047642
Printed all double excitations greater than 0.194243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7346 %
Double Excitation Contribution : 34.2654 %
||T1||/||T2|| : 1.3851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.799397 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.200471 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.289554 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.130998 |
| 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | -0.163599 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.204809 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.215743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.162154
Printed all double excitations greater than 0.117073
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= 0.488811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332092 9.036696
2 0.441455 12.012613
3 0.490240 13.340096
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= 0.490240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332033 9.035086
2 0.441395 12.010969
3 0.490213 13.339387
Converged root to diff. 0.000026 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.758204751371480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2245 %
Double Excitation Contribution : 83.7755 %
||T1||/||T2|| : 0.4401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.390314 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.211120 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.669426 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.537925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.080559
Printed all double excitations greater than 0.183058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0752 %
Double Excitation Contribution : 93.9248 %
||T1||/||T2|| : 0.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | -0.236422 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.365197 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.301732 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.807900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.049296
Printed all double excitations greater than 0.193830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7608 %
Double Excitation Contribution : 34.2392 %
||T1||/||T2|| : 1.3859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.799721 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.199473 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.279547 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.145799 |
| 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | -0.163488 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.205651 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.219695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.162186
Printed all double excitations greater than 0.117029
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= 0.441395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334034 9.089520
2 0.443431 12.066383
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= 0.443431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333953 9.087330
2 0.443349 12.064140
Converged root to diff. 0.000082 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.805069230503449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5796 %
Double Excitation Contribution : 83.4204 %
||T1||/||T2|| : 0.4458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.394666 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.210669 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.668345 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.536225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.081436
Printed all double excitations greater than 0.182670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3909 %
Double Excitation Contribution : 93.6091 %
||T1||/||T2|| : 0.2613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | -0.242799 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.360643 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.305041 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | -0.806536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.050560
Printed all double excitations greater than 0.193504
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338126 9.200883
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337978 9.196850
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337984 9.196999
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.910434708128633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3386 %
Double Excitation Contribution : 82.6614 %
||T1||/||T2|| : 0.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.403806 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.209749 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.666078 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.532500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.083279
Printed all double excitations greater than 0.181837
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.476515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3138382335 8.5399727528
2 0.3361891727 9.1481727447
3 0.3984271116 10.8417532141
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.934579992892438
@@ 3 2 -108.912229053772720
@@ 3 3 -108.849991114814230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9463 %
Double Excitation Contribution (+/-): 9.6416 % / 84.4122 %
||T1||/||T2|| : 0.2514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.105534 |
| 3 1 | 2 3 | 16 | | -0.050407 |
| 7 5 | 1 2 | 46 | | -0.209860 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.583219 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.299569 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.667685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.048770
Printed all double excitations greater than 0.193963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.6397 %
Double Excitation Contribution (+/-): 14.8807 % / 30.4796 %
||T1||/||T2|| : 1.0975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.729266 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.439054 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.217684 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.376494 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.203651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.147837
Printed all double excitations greater than 0.134700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1731 %
Double Excitation Contribution (+/-): 9.5684 % / 10.2585 %
||T1||/||T2|| : 2.0109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.882508 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.128767 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.151814 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.301616 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.155974 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.124607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.179079
Printed all double excitations greater than 0.089055
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= 0.398427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317270 8.633354
2 0.339280 9.232288
3 0.400065 10.886332
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= 0.400065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317201 8.631469
2 0.339225 9.230788
3 0.400044 10.885755
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.848374076146953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0912 %
Double Excitation Contribution (+/-): 9.5130 % / 84.3958 %
||T1||/||T2|| : 0.2547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.106524 |
| 3 1 | 2 3 | 16 | | -0.050642 |
| 7 5 | 1 2 | 46 | | -0.212633 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.581974 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.297518 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.668603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.049361
Printed all double excitations greater than 0.193813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.9723 %
Double Excitation Contribution (+/-): 14.0039 % / 29.0238 %
||T1||/||T2|| : 1.1507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.744623 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.427617 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.221897 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.365071 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.188278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.150960
Printed all double excitations greater than 0.131191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6475 %
Double Excitation Contribution (+/-): 10.0993 % / 10.2532 %
||T1||/||T2|| : 1.9782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.879675 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.139192 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.139809 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.310016 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.168272 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | 0.110729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.178491
Printed all double excitations greater than 0.090227
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= 0.339225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319721 8.700061
2 0.341428 9.290719
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= 0.341428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319634 8.697677
2 0.341361 9.288915
Converged root to diff. 0.000066 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.907056880454661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2029 %
Double Excitation Contribution (+/-): 9.4255 % / 84.3716 %
||T1||/||T2|| : 0.2572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.107215 |
| 3 1 | 2 3 | 16 | | -0.050819 |
| 7 5 | 1 2 | 46 | | -0.214782 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.581050 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.296115 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.669168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.049811
Printed all double excitations greater than 0.193698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.6921 %
Double Excitation Contribution (+/-): 13.3446 % / 27.9633 %
||T1||/||T2|| : 1.1920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.755744 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.418840 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.225008 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.356249 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.176658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.153222
Printed all double excitations greater than 0.128542
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320506 8.721405
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320471 8.720461
Converged root to diff. 0.000035 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.927947160806809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2079 %
Double Excitation Contribution (+/-): 9.4241 % / 84.3680 %
||T1||/||T2|| : 0.2573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.107482 |
| 3 1 | 2 3 | 16 | | -0.050858 |
| 7 5 | 1 2 | 46 | | -0.214734 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.580997 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.296092 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.669165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.049831
Printed all double excitations greater than 0.193693
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.534169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3409882457 9.2787621648
2 0.4011276727 10.9152392195
3 0.4169172114 11.3448944231
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.907429980738755
@@ 4 2 -108.847290553725415
@@ 4 3 -108.831501015041525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0187 %
Double Excitation Contribution : 99.9813 %
||T1||/||T2|| : 0.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.009672 |
| 3 2 | 5 1 | 14 | | -0.009673 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.491220 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.491208 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.491227 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.491201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.002736
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1169 %
Double Excitation Contribution : 99.8831 %
||T1||/||T2|| : 0.0342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.019820 |
| 2 3 | 2 1 | 18 | | -0.009492 |
| 3 2 | 1 1 | 10 | | 0.019820 |
| 3 2 | 2 1 | 11 | | -0.009492 |
| 4 1 | 1 3 | 7 | | 0.008380 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.279798 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.273424 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.603035 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.273426 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.603034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.006838
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9637 %
Double Excitation Contribution : 98.0363 %
||T1||/||T2|| : 0.1415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.090429 |
| 2 3 | 2 1 | 18 | | -0.037153 |
| 3 2 | 1 1 | 10 | | 0.090430 |
| 3 2 | 2 1 | 11 | | -0.037153 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.294310 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.621702 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.621698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.028026
Printed all double excitations greater than 0.198027
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= 0.416917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344450 9.372953
2 0.405997 11.047733
3 0.420618 11.445588
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= 0.420618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344344 9.370083
2 0.405852 11.043785
3 0.420506 11.442564
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= 0.420506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344347 9.370169
2 0.405856 11.043903
3 0.420510 11.442655
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.827908374416012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||T1||/||T2|| : 0.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.009688 |
| 3 2 | 5 1 | 14 | | -0.009688 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.491195 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.491178 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.491197 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.491175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.002740
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1125 %
Double Excitation Contribution : 99.8875 %
||T1||/||T2|| : 0.0336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.019573 |
| 2 3 | 2 1 | 18 | | -0.009164 |
| 3 2 | 1 1 | 10 | | 0.019573 |
| 3 2 | 2 1 | 11 | | -0.009164 |
| 4 1 | 1 3 | 7 | | 0.007847 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.260237 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.284308 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.602576 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.284307 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.602576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.006707
Printed all double excitations greater than 0.199888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1054 %
Double Excitation Contribution : 97.8946 %
||T1||/||T2|| : 0.1467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.093867 |
| 2 3 | 2 1 | 18 | | -0.038035 |
| 3 2 | 1 1 | 10 | | 0.093867 |
| 3 2 | 2 1 | 11 | | -0.038035 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.289807 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.617885 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.617884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.029020
Printed all double excitations greater than 0.197883
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= 0.405856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344762 9.381452
2 0.406428 11.059459
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= 0.406428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344746 9.381013
2 0.406406 11.058858
Converged root to diff. 0.000022 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.842012661174778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||T1||/||T2|| : 0.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.009685 |
| 3 2 | 5 1 | 14 | | -0.009685 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.491191 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.491176 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.491194 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.491173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.002739
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1131 %
Double Excitation Contribution : 99.8869 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.019656 |
| 2 3 | 2 1 | 18 | | -0.009179 |
| 3 2 | 1 1 | 10 | | 0.019656 |
| 3 2 | 2 1 | 11 | | -0.009179 |
| 4 1 | 1 3 | 7 | | 0.007812 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.258487 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.284774 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.602736 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.284773 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.602736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.006726
Printed all double excitations greater than 0.199887
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346447 9.427304
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346401 9.426047
Converged root to diff. 0.000046 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.902017362641928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||T1||/||T2|| : 0.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | 0.009694 |
| 3 2 | 5 1 | 14 | | -0.009694 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.491175 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.491163 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.491178 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.491162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.002742
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.511430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2732606175 7.4357996529
2 0.3255388646 8.8583631212
3 0.4233825066 11.5208240556
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.975157608914230
@@ 4 2 -108.922879361792994
@@ 4 3 -108.825035719812078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2220 %
Double Excitation Contribution (+/-): 0.0643 % / 99.7137 %
||T1||/||T2|| : 0.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.030400 |
| 2 3 | 5 1 | 21 | | -0.009518 |
| 3 2 | 1 1 | 10 | | -0.030400 |
| 3 2 | 5 1 | 14 | | -0.009518 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487129 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.488372 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487129 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.488372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.009422
Printed all double excitations greater than 0.199778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6503 %
Double Excitation Contribution (+/-): 0.1920 % / 99.1578 %
||T1||/||T2|| : 0.0809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.054239 |
| 3 2 | 1 1 | 10 | | 0.054239 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.469735 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.497160 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.469735 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.497160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.016128
Printed all double excitations greater than 0.199349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5155 %
Double Excitation Contribution (+/-): 4.1088 % / 93.3757 %
||T1||/||T2|| : 0.1606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.100504 |
| 2 3 | 2 1 | 18 | | -0.046696 |
| 3 2 | 1 1 | 10 | | -0.100504 |
| 3 2 | 2 1 | 11 | | 0.046696 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.702492 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.352128 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.244581 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.352128 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.244581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.031721
Printed all double excitations greater than 0.197468
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= 0.423383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276052 7.511756
2 0.328817 8.947567
3 0.427262 11.626383
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= 0.427262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275932 7.508497
2 0.328678 8.943776
3 0.427098 11.621917
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= 0.427098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275937 7.508635
2 0.328684 8.943936
3 0.427104 11.622096
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.821314061020942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2223 %
Double Excitation Contribution (+/-): 0.0643 % / 99.7134 %
||T1||/||T2|| : 0.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.030426 |
| 2 3 | 5 1 | 21 | | -0.009525 |
| 3 2 | 1 1 | 10 | | -0.030426 |
| 3 2 | 5 1 | 14 | | -0.009525 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487224 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.488237 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487224 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.488237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.009431
Printed all double excitations greater than 0.199778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6588 %
Double Excitation Contribution (+/-): 0.1885 % / 99.1527 %
||T1||/||T2|| : 0.0814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.054582 |
| 3 2 | 1 1 | 10 | | 0.054582 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.471372 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.496135 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.471372 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.496135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.016233
Printed all double excitations greater than 0.199340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7586 %
Double Excitation Contribution (+/-): 4.2778 % / 92.9636 %
||T1||/||T2|| : 0.1684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.105604 |
| 2 3 | 2 1 | 18 | | -0.048232 |
| 3 2 | 1 1 | 10 | | -0.105604 |
| 3 2 | 2 1 | 11 | | 0.048232 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.688265 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.355244 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.255197 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.355244 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.255197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.033218
Printed all double excitations greater than 0.197222
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.328684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278869 7.588402
2 0.332087 9.036539
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.332087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278770 7.585722
2 0.331973 9.033458
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278773 7.585812
2 0.331977 9.033559
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.916441018165614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2231 %
Double Excitation Contribution (+/-): 0.0642 % / 99.7127 %
||T1||/||T2|| : 0.0473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.030478 |
| 2 3 | 5 1 | 21 | | -0.009535 |
| 3 2 | 1 1 | 10 | | -0.030478 |
| 3 2 | 5 1 | 14 | | -0.009535 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487365 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.488055 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487365 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.488055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.009446
Printed all double excitations greater than 0.199777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6682 %
Double Excitation Contribution (+/-): 0.1852 % / 99.1466 %
||T1||/||T2|| : 0.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.054959 |
| 3 2 | 1 1 | 10 | | 0.054959 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.473038 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.495044 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.473038 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.495044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.016349
Printed all double excitations greater than 0.199331
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280283 7.626892
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280241 7.625742
Converged root to diff. 0.000042 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.968177342582180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2235 %
Double Excitation Contribution (+/-): 0.0642 % / 99.7123 %
||T1||/||T2|| : 0.0473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.030501 |
| 2 3 | 5 1 | 21 | | -0.009547 |
| 3 2 | 1 1 | 10 | | -0.030501 |
| 3 2 | 5 1 | 14 | | -0.009547 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.487424 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.487978 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.487424 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.487978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.009454
Printed all double excitations greater than 0.199776
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.598137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1844092057 5.0180297479
2 0.2673344981 7.2745417396
3 0.5359984393 14.5852594690
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.064009020748912
@@ 5 2 -108.981083728366997
@@ 5 3 -108.712419787094348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9863 %
Double Excitation Contribution : 4.0137 %
||T1||/||T2|| : 4.8903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.689557 |
| 7 3 | 1 1 | 51 | | -0.689557 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.051670 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.066780 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.051670 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.066780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5152 %
Double Excitation Contribution : 3.4848 %
||T1||/||T2|| : 5.2627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.351462 |
| 5 1 | 2 3 | 30 | | 0.200493 |
| 6 2 | 1 1 | 43 | | 0.626524 |
| 7 3 | 1 1 | 51 | | 0.626524 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.038958 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.038958 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.060486 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.060486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196484
Printed all double excitations greater than 0.037335
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9868 %
Double Excitation Contribution : 8.0132 %
||T1||/||T2|| : 3.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.876020 |
| 6 2 | 1 1 | 43 | | 0.208805 |
| 7 3 | 1 1 | 51 | | 0.208805 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.072660 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.073671 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.088378 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.088378 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.073798 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.073798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.191820
Printed all double excitations greater than 0.056615
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= 0.535998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186853 5.084531
2 0.274578 7.471651
3 0.538573 14.655315
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= 0.538573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186758 5.081946
2 0.274297 7.464012
3 0.538468 14.652468
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= 0.538468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186762 5.082048
2 0.274308 7.464294
3 0.538472 14.652572
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.709946104762309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9673 %
Double Excitation Contribution : 4.0327 %
||T1||/||T2|| : 4.8783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.689424 |
| 7 3 | 1 1 | 51 | | -0.689424 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.051420 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.066560 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.051420 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.066560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195926
Printed all double excitations greater than 0.040163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4692 %
Double Excitation Contribution : 3.5308 %
||T1||/||T2|| : 5.2270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.364363 |
| 5 1 | 2 3 | 30 | | 0.203902 |
| 6 2 | 1 1 | 43 | | 0.622085 |
| 7 3 | 1 1 | 51 | | 0.622085 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.039406 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.039406 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.060330 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.060330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0209 %
Double Excitation Contribution : 7.9791 %
||T1||/||T2|| : 3.3960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.872298 |
| 6 2 | 1 1 | 43 | | 0.214679 |
| 7 3 | 1 1 | 51 | | 0.214679 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.072137 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | 2417 | -0.073441 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.088205 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.088205 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.073746 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.073746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.191855
Printed all double excitations greater than 0.056495
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= 0.274308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195043 5.307379
2 0.296466 8.067259
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= 0.296466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194453 5.291329
2 0.295008 8.027584
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= 0.295008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194490 5.292351
2 0.295106 8.030255
Converged root to diff. -0.000098 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.953311776262666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9081 %
Double Excitation Contribution : 4.0919 %
||T1||/||T2|| : 4.8414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.688994 |
| 7 3 | 1 1 | 51 | | -0.688994 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.042117 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.042117 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.050527 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.065770 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.050527 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.065770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195865
Printed all double excitations greater than 0.040457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3152 %
Double Excitation Contribution : 3.6848 %
||T1||/||T2|| : 5.1126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | -0.405587 |
| 5 1 | 2 3 | 30 | | 0.214176 |
| 6 2 | 1 1 | 43 | | 0.606799 |
| 7 3 | 1 1 | 51 | | 0.606799 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | -0.040811 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | -0.040811 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.059556 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.059556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196281
Printed all double excitations greater than 0.038392
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197039 5.361700
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196981 5.360114
Converged root to diff. 0.000058 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.051437658026927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8904 %
Double Excitation Contribution : 4.1096 %
||T1||/||T2|| : 4.8304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.688857 |
| 7 3 | 1 1 | 51 | | -0.688857 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.043252 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.043252 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.050198 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.065471 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.050198 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.065471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195847
Printed all double excitations greater than 0.040544
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.397580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0815861144 2.2200711059
2 0.1316096971 3.5812820341
3 0.3908107979 10.6345027751
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.166832112011591
@@ 5 2 -109.116808529321105
@@ 5 3 -108.857607428538486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3572 %
Double Excitation Contribution (+/-): 0.1567 % / 0.4862 %
||T1||/||T2|| : 12.4321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.695334 |
| 7 3 | 1 1 | 51 | | 0.695334 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005463 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.004964 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005574 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006806 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005007 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.004964 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005574 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006806 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005007 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005463 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008875 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003804 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003964 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004671 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004349 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003625 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003653 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010801 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003827 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004724 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004996 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003804 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003964 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003625 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003827 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003653 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004724 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004996 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004026 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005322 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008875 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009560 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004396 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003435 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007654 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010801 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004671 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004349 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004142 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004142 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004124 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012354 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.004436 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003816 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004161 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012354 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004161 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005388 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004654 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004677 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003592 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003787 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003418 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003261 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007657 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003763 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004353 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005388 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003655 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006496 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005041 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005020 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003279 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004179 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015892 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004352 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003341 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012764 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003405 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003279 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008274 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004179 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004348 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004048 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012764 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012354 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004161 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004124 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012354 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004436 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003816 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004161 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004654 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004677 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003592 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003787 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003418 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003261 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007657 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005388 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003763 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004353 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005388 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003279 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012764 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003655 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006496 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005041 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005020 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003279 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008274 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012764 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003405 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004179 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004179 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015892 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004352 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003341 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004348 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004048 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005322 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007654 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009560 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004396 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004026 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3333 %
Double Excitation Contribution (+/-): 0.1036 % / 0.5631 %
||T1||/||T2|| : 12.2063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.698597 |
| 7 3 | 1 1 | 51 | | 0.698597 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005072 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004619 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005243 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006871 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004740 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.004619 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005243 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006871 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004740 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005072 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011048 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.011284 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004103 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004503 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003699 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012966 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005266 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004527 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003992 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003599 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009630 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003645 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004353 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005265 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003823 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004682 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004047 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004503 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003699 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003599 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003645 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004353 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005265 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004682 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006112 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011048 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012966 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005266 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003823 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004047 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004012 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.011284 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004103 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009630 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004527 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003992 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003720 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003720 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003978 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012377 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.004439 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003792 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004200 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004051 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003893 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003669 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003986 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007216 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003931 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004101 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004707 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006098 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003865 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.004656 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003301 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.004037 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | 0.004166 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005698 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004575 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015857 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004272 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003594 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012543 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | 0.003398 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003511 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004186 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004126 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003992 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003978 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012377 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004439 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003792 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004200 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004051 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003893 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003669 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003986 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007216 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003931 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004101 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004707 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003511 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004186 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006098 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005698 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003865 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004656 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003301 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.004037 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012543 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003398 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004166 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004575 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015857 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004272 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003594 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004126 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003992 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005706 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006694 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007502 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004841 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005427 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007408 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003592 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005706 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006694 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006112 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007502 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004012 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003592 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004841 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005427 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4527 %
Double Excitation Contribution (+/-): 0.2277 % / 1.3196 %
||T1||/||T2|| : 7.9768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.929901 |
| 5 1 | 2 3 | 30 | | -0.307813 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.039454 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.039454 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.028327 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.028327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024878
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= 0.390811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081639 2.221503
2 0.131756 3.585262
3 0.390875 10.636258
Converged root to diff. -0.000064 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.857542932721799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3571 %
Double Excitation Contribution (+/-): 0.1567 % / 0.4862 %
||T1||/||T2|| : 12.4321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.695333 |
| 7 3 | 1 1 | 51 | | 0.695333 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005463 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.004964 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005574 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006805 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005008 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.004964 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005574 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006805 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005008 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005463 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008875 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003806 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003964 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004671 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004349 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003625 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003653 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010801 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003827 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004724 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004996 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003806 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003964 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003625 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003827 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003653 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004724 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004996 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004026 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005323 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008875 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009560 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004396 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003435 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007654 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010801 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004671 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004349 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004142 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004142 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004124 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012354 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.004436 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003816 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004161 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012354 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004161 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005388 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004655 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004677 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003592 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003787 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003418 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003261 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007658 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003763 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004353 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005388 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003655 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006496 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005042 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005019 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003279 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004179 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015893 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004352 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003341 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012764 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003405 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003279 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008274 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004179 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004348 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004047 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012764 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012354 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004161 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004124 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012354 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004436 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003816 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004161 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004655 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004677 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003592 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003787 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003418 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003261 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007658 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005388 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003763 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004353 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005388 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003279 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012764 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003655 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006496 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005042 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005019 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003279 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008274 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012764 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003405 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004179 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004179 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015893 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004352 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003341 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004348 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004047 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005323 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007654 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009560 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004396 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004026 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3333 %
Double Excitation Contribution (+/-): 0.1036 % / 0.5631 %
||T1||/||T2|| : 12.2061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.698593 |
| 7 3 | 1 1 | 51 | | 0.698593 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005072 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004623 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005246 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006872 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004743 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.004623 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005246 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006872 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004743 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005072 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011072 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.011300 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004111 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004505 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003700 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012966 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005265 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004523 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003992 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003599 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009621 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003643 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004353 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005264 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003822 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004682 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004046 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004505 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003700 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003599 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003643 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004353 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005264 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004682 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006107 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011072 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012966 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005265 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003822 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004046 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004011 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.011300 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004111 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009621 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004523 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003992 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003721 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003721 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003978 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012374 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.004439 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003792 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004201 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004051 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003893 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003667 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003985 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007216 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003929 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004100 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004706 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006100 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003867 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.004657 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003301 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.004037 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | 0.004166 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005697 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004568 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015849 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004271 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003591 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012540 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | 0.003398 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003511 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004185 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004128 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003991 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003978 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012374 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004439 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003792 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004201 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004051 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003893 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003667 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003985 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007216 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003929 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004100 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004706 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003511 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004185 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006100 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005697 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003867 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004657 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003301 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.004037 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012540 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003398 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004166 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004568 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015849 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004271 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003591 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004128 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003991 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005706 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006693 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007497 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004841 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005426 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007407 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003590 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005706 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006693 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006107 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007497 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004011 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003590 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004841 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005426 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4532 %
Double Excitation Contribution (+/-): 0.2275 % / 1.3193 %
||T1||/||T2|| : 7.9782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.929893 |
| 5 1 | 2 3 | 30 | | -0.307837 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.039450 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.039450 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | -0.028326 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | -0.028326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024874
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= 0.131756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083579 2.274304
2 0.136506 3.714505
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= 0.136506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083551 2.273547
2 0.136434 3.712550
Converged root to diff. 0.000072 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.111984511901596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3621 %
Double Excitation Contribution (+/-): 0.1560 % / 0.4819 %
||T1||/||T2|| : 12.4804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.695121 |
| 7 3 | 1 1 | 51 | | 0.695121 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005514 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.005009 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005593 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006836 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005030 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.005009 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005593 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006836 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005030 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005514 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008734 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003558 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003860 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004655 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004351 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003614 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003544 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010685 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003799 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004685 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004955 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003558 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003860 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003614 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003799 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003544 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004685 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004955 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003992 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005445 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008734 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009442 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004358 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003421 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007737 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010685 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004655 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004351 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004176 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004176 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004092 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012312 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.004423 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003807 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004155 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012312 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004155 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005381 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004658 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004643 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003551 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003777 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003425 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003257 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007651 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003744 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004304 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005381 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003687 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006507 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005036 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005018 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003277 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004176 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015687 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004313 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003216 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012726 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003403 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003277 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008248 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004176 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004349 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004047 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012726 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012312 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004155 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004092 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012312 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004423 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003807 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004155 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004658 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004643 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003551 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003777 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003425 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003257 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007651 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005381 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003744 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004304 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005381 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003277 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012726 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003687 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006507 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005036 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005018 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003277 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008248 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012726 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003403 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004176 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004176 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015687 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004313 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003216 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004349 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004047 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005445 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007737 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009442 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004358 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003992 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3313 %
Double Excitation Contribution (+/-): 0.1020 % / 0.5667 %
||T1||/||T2|| : 12.1876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.698402 |
| 7 3 | 1 1 | 51 | | 0.698402 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005127 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.004714 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | 0.005300 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | 0.006919 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | -0.004780 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.004714 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005300 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006919 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004780 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | 0.005127 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.011813 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.011796 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004348 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004235 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.003577 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.012923 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.005240 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004498 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.003995 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003591 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.009496 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.003618 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004322 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005229 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.003799 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | -0.004654 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.004028 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004235 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003577 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003591 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003618 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004322 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005229 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | 0.004654 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.005857 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011813 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.012923 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.005240 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.003799 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.004028 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003918 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.011796 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.004348 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009496 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004498 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.003995 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003753 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003753 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003961 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.012339 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.004434 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | -0.003793 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004198 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004051 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.003880 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003629 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | 0.003982 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.007218 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003929 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004076 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.004696 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | -0.006152 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | -0.003891 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | 0.004676 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003302 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.004032 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | 0.004165 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.005713 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004209 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.015733 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004251 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003390 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.012501 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | 0.003404 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003517 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.004183 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | 0.004132 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003992 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003961 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012339 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004434 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003793 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004198 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004051 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003880 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003629 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003982 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007218 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003929 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004076 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.004696 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | -0.003517 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.004183 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006152 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.005713 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.003891 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004676 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003302 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.004032 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012501 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003404 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004165 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004209 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015733 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004251 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003390 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004132 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003992 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.005696 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006680 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.007435 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | -0.004833 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.005414 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.007390 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003557 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.005696 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006680 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005857 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.007435 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003918 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003557 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | 0.004833 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.005414 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.007390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003271
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083888 2.282696
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083886 2.282645
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.164532553462976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3629 %
Double Excitation Contribution (+/-): 0.1559 % / 0.4812 %
||T1||/||T2|| : 12.4889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.695087 |
| 7 3 | 1 1 | 51 | | 0.695087 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.005523 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.005014 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005598 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.006838 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.005034 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.005014 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005598 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.006838 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.005034 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.005523 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008711 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003526 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003845 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.004651 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | -0.004351 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | 0.003613 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003528 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010666 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.003795 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.004677 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.004946 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003526 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003845 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003613 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.003795 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003528 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004677 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004946 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003984 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005460 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008711 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009416 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004350 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003418 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.007750 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010666 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004651 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.004351 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.004183 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.004183 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | -0.004086 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012304 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | 0.004421 |
| 6 2 1 1 | 2 2 2 2 | 10 9 | (-) 7254 | 0.003806 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.004154 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012304 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004154 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005380 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | -0.004660 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004636 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003546 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003775 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003427 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003256 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007650 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003740 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004296 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005380 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003689 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006508 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005035 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.005017 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003276 |
| 5 1 2 2 | 11 12 1 1 | 35 33 | (-) 8599 | -0.004175 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.015655 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004306 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003198 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012719 |
| 2 1 5 2 | 4 7 1 1 | 45 28 | (-) 8334 | -0.003403 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003276 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008242 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004175 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004350 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004047 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012719 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012304 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004154 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.004086 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012304 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.004421 |
| 7 3 1 1 | 5 2 2 2 | 13 9 | (-) 10172 | 0.003806 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004154 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004660 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004636 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003546 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003775 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003427 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003256 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.007650 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005380 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003740 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004296 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005380 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003276 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012719 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.003689 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006508 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005035 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.005017 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | 0.003276 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008242 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012719 |
| 5 1 3 3 | 12 7 1 1 | 39 31 | (-) 11408 | -0.003403 |
| 5 1 3 3 | 2 12 1 1 | 29 36 | (-) 11673 | 0.004175 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004175 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.015655 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004306 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003198 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004350 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004047 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.005460 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.007750 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009416 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004350 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003984 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003193
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.644267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1969928418 5.3604479056
2 0.4251910945 11.5700382349
3 0.5722260203 15.5710620941
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.051425384612486
@@ 6 2 -108.823227131948499
@@ 6 3 -108.676192206110386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7518 %
Double Excitation Contribution : 6.2482 %
||T1||/||T2|| : 3.8736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.961421 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069696 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.135487 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.079893 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.058144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193651
Printed all double excitations greater than 0.049993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7997 %
Double Excitation Contribution : 5.2003 %
||T1||/||T2|| : 4.2696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.931778 |
| 5 2 | 2 1 | 26 | | -0.238373 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.047075 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.105055 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.046460 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.052236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9418 %
Double Excitation Contribution : 66.0582 %
||T1||/||T2|| : 0.7168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.127540 |
| 6 1 | 1 2 | 9 | | -0.541837 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.603181 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.230373 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.424694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.116519
Printed all double excitations greater than 0.162552
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.572226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198580 5.403628
2 0.427207 11.624882
3 0.575736 15.666575
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198507 5.401654
2 0.427114 11.622359
3 0.575576 15.662218
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198510 5.401741
2 0.427118 11.622471
3 0.575584 15.662440
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.672834145250448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7448 %
Double Excitation Contribution : 6.2552 %
||T1||/||T2|| : 3.8713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.961327 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069412 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.135876 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.080171 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.058157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193644
Printed all double excitations greater than 0.050021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8461 %
Double Excitation Contribution : 5.1539 %
||T1||/||T2|| : 4.2898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.931719 |
| 5 2 | 2 1 | 26 | | -0.239302 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.046868 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.103543 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.045980 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.052150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5340 %
Double Excitation Contribution : 65.4660 %
||T1||/||T2|| : 0.7263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.125449 |
| 6 1 | 1 2 | 9 | | -0.547102 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.599736 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.227434 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.423898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.117531
Printed all double excitations greater than 0.161822
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= 0.427118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201311 5.477952
2 0.430704 11.720052
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= 0.430704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201253 5.476365
2 0.430628 11.717989
Converged root to diff. 0.000076 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.817790040087758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7440 %
Double Excitation Contribution : 6.2560 %
||T1||/||T2|| : 3.8710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.961219 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068847 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.136389 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.080508 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.058128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.193643
Printed all double excitations greater than 0.050024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9295 %
Double Excitation Contribution : 5.0705 %
||T1||/||T2|| : 4.3269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.931613 |
| 5 2 | 2 1 | 26 | | -0.240989 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.046474 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.100816 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.045101 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.051891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194864
Printed all double excitations greater than 0.045036
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204690 5.569899
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204647 5.568728
Converged root to diff. 0.000043 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.043771244825663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7629 %
Double Excitation Contribution : 6.2371 %
||T1||/||T2|| : 3.8773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.961187 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068090 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.136661 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.080647 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.058005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.193663
Printed all double excitations greater than 0.049948
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.646964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1555957371 4.2339753846
2 0.3821573019 10.3990291717
3 0.5541034664 15.0779223155
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.092822489306087
@@ 6 2 -108.866260924499244
@@ 6 3 -108.694314760068011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6237 %
Double Excitation Contribution (+/-): 0.2362 % / 1.1401 %
||T1||/||T2|| : 8.4652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.983894 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.023713 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024421 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.025718 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.048890 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024910 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.023744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8871 %
Double Excitation Contribution (+/-): 0.1323 % / 0.9807 %
||T1||/||T2|| : 9.4262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.940787 |
| 5 2 | 2 1 | 26 | | -0.271815 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.022147 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.037817 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.021943 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5189 %
Double Excitation Contribution (+/-): 13.1754 % / 71.3057 %
||T1||/||T2|| : 0.4286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.125821 |
| 6 1 | 1 2 | 9 | | 0.354776 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.558237 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.343651 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.580261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.078788
Printed all double excitations greater than 0.183827
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157539 4.286848
2 0.384374 10.459350
3 0.559254 15.218063
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157445 4.284296
2 0.384267 10.456426
3 0.558984 15.210738
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157450 4.284429
2 0.384272 10.456579
3 0.558998 15.211105
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.689420400240536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6242 %
Double Excitation Contribution (+/-): 0.2346 % / 1.1412 %
||T1||/||T2|| : 8.4667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.983786 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.023528 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024391 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.026235 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.048995 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8978 %
Double Excitation Contribution (+/-): 0.1319 % / 0.9703 %
||T1||/||T2|| : 9.4725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.940355 |
| 5 2 | 2 1 | 26 | | -0.273064 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.021977 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.037173 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.021676 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8914 %
Double Excitation Contribution (+/-): 12.6837 % / 70.4249 %
||T1||/||T2|| : 0.4508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.126813 |
| 6 1 | 1 2 | 9 | | 0.373493 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.549501 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.337111 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.582045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.082198
Printed all double excitations greater than 0.182328
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= 0.384272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160460 4.366349
2 0.387768 10.551705
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= 0.387768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160411 4.365016
2 0.387710 10.550126
Converged root to diff. 0.000058 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.860708235000800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6268 %
Double Excitation Contribution (+/-): 0.2316 % / 1.1416 %
||T1||/||T2|| : 8.4750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.983627 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024333 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.026989 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.049097 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9146 %
Double Excitation Contribution (+/-): 0.1312 % / 0.9542 %
||T1||/||T2|| : 9.5463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.939675 |
| 5 2 | 2 1 | 26 | | -0.274983 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.021702 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.036178 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.021267 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020836
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163466 4.448146
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163434 4.447265
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.084984230893951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6337 %
Double Excitation Contribution (+/-): 0.2280 % / 1.1384 %
||T1||/||T2|| : 8.4964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.983483 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024258 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.027629 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.049058 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023378
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.644267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1969928418 5.3604479056
2 0.4251910945 11.5700382349
3 0.5722260203 15.5710620941
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.051425384612486
@@ 7 2 -108.823227131948499
@@ 7 3 -108.676192206110386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7518 %
Double Excitation Contribution : 6.2482 %
||T1||/||T2|| : 3.8736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.961421 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069696 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.079893 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.135487 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.058144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193651
Printed all double excitations greater than 0.049993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7997 %
Double Excitation Contribution : 5.2003 %
||T1||/||T2|| : 4.2696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.931778 |
| 5 3 | 2 1 | 29 | | -0.238373 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.047075 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.105055 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.046460 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.052236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9418 %
Double Excitation Contribution : 66.0582 %
||T1||/||T2|| : 0.7168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.127540 |
| 7 1 | 1 2 | 9 | | -0.541837 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.230373 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.603181 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.424694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.116519
Printed all double excitations greater than 0.162552
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.572226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198580 5.403628
2 0.427207 11.624882
3 0.575736 15.666575
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198507 5.401654
2 0.427114 11.622359
3 0.575576 15.662218
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.575576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198510 5.401741
2 0.427118 11.622471
3 0.575584 15.662440
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.672834145250448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7448 %
Double Excitation Contribution : 6.2552 %
||T1||/||T2|| : 3.8713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.961327 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.069412 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.080171 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.135876 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.058157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193644
Printed all double excitations greater than 0.050021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8461 %
Double Excitation Contribution : 5.1539 %
||T1||/||T2|| : 4.2898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.931719 |
| 5 3 | 2 1 | 29 | | -0.239302 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.046868 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.103543 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.045980 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.052150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5340 %
Double Excitation Contribution : 65.4660 %
||T1||/||T2|| : 0.7263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.125449 |
| 7 1 | 1 2 | 9 | | -0.547102 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.227434 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.599736 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.423898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.117531
Printed all double excitations greater than 0.161822
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= 0.427118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201311 5.477952
2 0.430704 11.720052
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= 0.430704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201253 5.476365
2 0.430628 11.717989
Converged root to diff. 0.000076 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.817790040087758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7440 %
Double Excitation Contribution : 6.2560 %
||T1||/||T2|| : 3.8710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.961219 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068847 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.080508 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.136389 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.058128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.193643
Printed all double excitations greater than 0.050024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9295 %
Double Excitation Contribution : 5.0705 %
||T1||/||T2|| : 4.3269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.931613 |
| 5 3 | 2 1 | 29 | | -0.240989 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.046474 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.100816 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.045101 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | 0.051891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194864
Printed all double excitations greater than 0.045036
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204690 5.569899
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204647 5.568728
Converged root to diff. 0.000043 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.043771244825678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7629 %
Double Excitation Contribution : 6.2371 %
||T1||/||T2|| : 3.8773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.961187 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.068090 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.080647 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.136661 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.058005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.193663
Printed all double excitations greater than 0.049948
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.646964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1555957371 4.2339753846
2 0.3821573019 10.3990291717
3 0.5541034664 15.0779223155
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.092822489306087
@@ 7 2 -108.866260924499244
@@ 7 3 -108.694314760068011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6237 %
Double Excitation Contribution (+/-): 0.2362 % / 1.1401 %
||T1||/||T2|| : 8.4652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.983894 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.023713 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024421 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.048890 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.025718 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024910 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.023744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8871 %
Double Excitation Contribution (+/-): 0.1323 % / 0.9807 %
||T1||/||T2|| : 9.4262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.940787 |
| 5 3 | 2 1 | 29 | | -0.271815 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.022147 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.037817 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.021943 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.026992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5189 %
Double Excitation Contribution (+/-): 13.1754 % / 71.3057 %
||T1||/||T2|| : 0.4286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.125821 |
| 7 1 | 1 2 | 9 | | 0.354776 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.343651 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.558237 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.580261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.078788
Printed all double excitations greater than 0.183827
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.554103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157539 4.286848
2 0.384374 10.459350
3 0.559254 15.218063
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157445 4.284296
2 0.384267 10.456426
3 0.558984 15.210738
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157450 4.284429
2 0.384272 10.456579
3 0.558998 15.211105
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.689420400240536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6242 %
Double Excitation Contribution (+/-): 0.2346 % / 1.1412 %
||T1||/||T2|| : 8.4667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.983786 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.023528 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024391 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.048995 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.026235 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8978 %
Double Excitation Contribution (+/-): 0.1319 % / 0.9703 %
||T1||/||T2|| : 9.4725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.940355 |
| 5 3 | 2 1 | 29 | | -0.273064 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.021977 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.037173 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.021676 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.026775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8914 %
Double Excitation Contribution (+/-): 12.6837 % / 70.4249 %
||T1||/||T2|| : 0.4508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.126813 |
| 7 1 | 1 2 | 9 | | 0.373493 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.337111 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.549501 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.582045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.082198
Printed all double excitations greater than 0.182328
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= 0.384272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160460 4.366349
2 0.387768 10.551705
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= 0.387768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160411 4.365016
2 0.387710 10.550126
Converged root to diff. 0.000058 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.860708235000800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6268 %
Double Excitation Contribution (+/-): 0.2316 % / 1.1416 %
||T1||/||T2|| : 8.4750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.983627 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024333 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.049097 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.026989 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9146 %
Double Excitation Contribution (+/-): 0.1312 % / 0.9542 %
||T1||/||T2|| : 9.5463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.939675 |
| 5 3 | 2 1 | 29 | | -0.274983 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.021702 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.036178 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.021267 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | -0.026355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020836
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163466 4.448146
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163434 4.447265
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.084984230893951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6337 %
Double Excitation Contribution (+/-): 0.2280 % / 1.1384 %
||T1||/||T2|| : 8.4964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.983483 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 13 5 1 3 | 71 19 | (-) 1583 | -0.024258 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.049058 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.027629 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198629
Printed all double excitations greater than 0.023378
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.834786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1512647685 4.1161237324
2 0.1722299376 4.6866150049
3 0.7752339908 21.0951899765
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.097153457964879
@@ 8 2 -109.076188288824795
@@ 8 3 -108.473184235633070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5944 %
Double Excitation Contribution : 2.4056 %
||T1||/||T2|| : 6.3694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.694835 |
| 7 2 | 1 1 | 10 | | 0.694835 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008784 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008784 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011654 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.008296 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011654 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.008296 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013139 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013021 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.021600 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.010780 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009370 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.006210 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008810 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.006210 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008810 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.018680 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.016820 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006382 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009370 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014588 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014320 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013021 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.018680 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.016820 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006382 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009370 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.021600 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.010780 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009370 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014588 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013139 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014320 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006502 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006502 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023929 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008154 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023929 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008154 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008221 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007217 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007685 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.006729 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006314 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006523 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014142 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.009703 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.009703 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011057 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011057 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006790 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.006460 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.008302 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025079 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006790 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.006460 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008302 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008050 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008249 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025079 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023929 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008154 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023929 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008154 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.009703 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008221 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007217 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007685 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.006729 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006314 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006523 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014142 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.009703 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006790 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006790 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.006460 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011057 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.006460 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011057 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025079 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025079 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008302 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.008302 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008050 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008249 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013021 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006875 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009370 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010458 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.006220 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017626 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006438 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008941 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.013615 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.008201 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014588 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007058 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018807 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006308 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.012916 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009370 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007205 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.007806 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006875 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013021 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009370 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.012916 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009370 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008941 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007058 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018807 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006308 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017626 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.013615 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.008201 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014588 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006438 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007205 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010458 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.006220 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.007806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.006204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0897 %
Double Excitation Contribution : 3.9103 %
||T1||/||T2|| : 4.9572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.690244 |
| 7 2 | 1 1 | 10 | | 0.690244 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.052805 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.067726 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.052805 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.067726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196051
Printed all double excitations greater than 0.039549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1959 %
Double Excitation Contribution : 98.8041 %
||T1||/||T2|| : 0.1100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.042739 |
| 6 3 | 2 1 | 19 | | -0.036120 |
| 7 2 | 1 1 | 10 | | 0.042740 |
| 7 2 | 2 1 | 11 | | -0.036122 |
| 8 1 | 1 3 | 7 | | 0.071485 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.671077 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.671053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.021872
Printed all double excitations greater than 0.198800
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.775234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155088 4.220150
2 0.175837 4.784765
3 0.782076 21.281383
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.782076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154674 4.208892
2 0.175445 4.774105
3 0.781328 21.261003
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.781328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154717 4.210070
2 0.175486 4.775223
3 0.781410 21.263247
Converged root to diff. -0.000082 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.467008236540678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5646 %
Double Excitation Contribution : 2.4354 %
||T1||/||T2|| : 6.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.694644 |
| 7 2 | 1 1 | 10 | | 0.694644 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.008825 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.008825 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.011712 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.008342 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.011712 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.008342 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013190 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013028 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.022456 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011350 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009339 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.006342 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.008899 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.006342 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.008899 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.019372 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.017328 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.006601 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009339 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014593 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014404 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013028 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.019372 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.017328 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.006601 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009339 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.022456 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011350 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009339 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014593 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013190 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014404 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006529 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006529 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023940 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008158 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023940 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008158 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008229 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007219 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007649 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.006726 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006328 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006530 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014157 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.009720 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.009720 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011112 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011112 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006796 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.006457 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.008308 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025089 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006796 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.006457 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008308 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008059 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008259 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025089 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023940 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008158 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023940 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008158 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.009720 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008229 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007219 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007649 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.006726 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006328 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006530 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014157 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.009720 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006796 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006796 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.006457 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011112 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.006457 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011112 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025089 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025089 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008308 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.008308 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008059 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008259 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013028 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.007454 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009339 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010438 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017638 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006426 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008940 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.013245 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.008052 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014593 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007056 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018851 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | -0.006296 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.013432 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009339 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007189 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.007815 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.007454 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013028 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009339 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.013432 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009339 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008940 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007056 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018851 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | 0.006296 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017638 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.013245 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.008052 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014593 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006426 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007189 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010438 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.007815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197550
Printed all double excitations greater than 0.006242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0618 %
Double Excitation Contribution : 3.9382 %
||T1||/||T2|| : 4.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.690063 |
| 7 2 | 1 1 | 10 | | 0.690063 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.052530 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.067504 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.052530 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.067504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196022
Printed all double excitations greater than 0.039690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3373 %
Double Excitation Contribution : 98.6627 %
||T1||/||T2|| : 0.1164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.040269 |
| 6 3 | 2 1 | 19 | | -0.046678 |
| 7 2 | 1 1 | 10 | | 0.040270 |
| 7 2 | 2 1 | 11 | | -0.046683 |
| 8 1 | 1 3 | 7 | | 0.071956 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.667976 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.667940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.023129
Printed all double excitations greater than 0.198658
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177444 4.828509
2 0.197488 5.373921
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176917 4.814155
2 0.196967 5.359747
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176929 4.814484
2 0.196979 5.360072
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.051439197508031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3608 %
Double Excitation Contribution : 2.6392 %
||T1||/||T2|| : 6.0737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.693311 |
| 7 2 | 1 1 | 10 | | 0.693311 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.009146 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.009146 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.012128 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.008672 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.012128 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.008672 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013438 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013029 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027531 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014686 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006618 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009175 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.007224 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009476 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.007224 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009476 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023428 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020276 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007904 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009175 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014577 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014870 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013029 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023428 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020276 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007904 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009175 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027531 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014686 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006618 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009175 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014577 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013438 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014870 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006748 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006748 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023947 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008172 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023947 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008172 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008276 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007181 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007381 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.006668 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006569 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014224 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.009791 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.009791 |
| 6 4 1 2 | 7 3 2 1 | 15 24 | 3716 | -0.006528 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011408 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011408 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006826 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.008331 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025089 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006826 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008331 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008107 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008312 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025089 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023947 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008172 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023947 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008172 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.009791 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008276 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007181 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007381 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.006668 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006569 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014224 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.009791 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006826 |
| 7 1 1 2 | 1 6 2 1 | 9 27 | 6790 | 0.006528 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006826 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011408 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011408 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025089 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025089 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008331 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.008331 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008107 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008312 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013029 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.011520 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010928 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009175 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010260 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017556 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008894 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.007417 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.010718 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006990 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014577 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007026 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018987 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016518 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009175 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007067 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.007864 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.011520 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010928 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013029 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009175 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.007417 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016518 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009175 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008894 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007026 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018987 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017556 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.010718 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006990 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014577 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007067 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010260 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.007864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.006498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8905 %
Double Excitation Contribution : 4.1095 %
||T1||/||T2|| : 4.8305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.688858 |
| 7 2 | 1 1 | 10 | | 0.688858 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.050210 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.065482 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.050210 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.065482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195847
Printed all double excitations greater than 0.040544
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177410 4.827577
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177399 4.827281
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.071018922238494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3566 %
Double Excitation Contribution : 2.6434 %
||T1||/||T2|| : 6.0688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.693282 |
| 7 2 | 1 1 | 10 | | 0.693282 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | 0.009152 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | -0.009152 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.012137 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.008679 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.012137 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.008679 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.013439 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.013028 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.027624 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.014754 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006648 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009172 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | 0.007244 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | -0.009489 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | -0.007244 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | 0.009489 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.023504 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.020335 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007931 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009172 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014576 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014874 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.013028 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.023504 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.020335 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007931 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009172 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.027624 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.014754 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006648 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009172 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014576 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.013439 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014874 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006753 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006753 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.023945 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.008171 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.023945 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008171 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.008277 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.007179 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007377 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | -0.006665 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006570 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.014224 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.009792 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.009792 |
| 6 4 1 2 | 7 3 2 1 | 15 24 | 3716 | -0.006537 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | 0.011411 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | 0.011411 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | -0.006826 |
| 5 1 2 3 | 11 9 1 1 | 35 33 | 4231 | -0.008331 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.025088 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.006826 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | 0.008331 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.008109 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.008312 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.025088 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.023945 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008171 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.023945 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.008171 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.009792 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.008277 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.007179 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007377 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | 0.006665 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006570 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.014224 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.009792 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.006826 |
| 7 1 1 2 | 1 6 2 1 | 9 27 | 6790 | 0.006537 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | -0.006826 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | 0.011411 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | -0.011411 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.025088 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.025088 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | -0.008331 |
| 5 4 3 3 | 2 2 1 1 | 29 36 | 7305 | -0.008331 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | 0.008109 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.008312 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.013028 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.011631 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011001 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009172 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010255 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.017549 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.008891 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.007511 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.010668 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.006967 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014576 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007025 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018983 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016583 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009172 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.007065 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.007865 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.011631 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011001 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.013028 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009172 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.007511 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016583 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009172 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.008891 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007025 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018983 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.017549 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.010668 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.006967 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.014576 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.007065 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010255 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.007865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197339
Printed all double excitations greater than 0.006503
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.744205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1215770304 3.3082792861
2 0.1510364133 4.1099098707
3 0.6255455132 17.0219593012
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.126841196012506
@@ 8 2 -109.097381813186189
@@ 8 3 -108.622872713212985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3400 %
Double Excitation Contribution (+/-): 0.1070 % / 0.5530 %
||T1||/||T2|| : 12.2685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.698978 |
| 7 2 | 1 1 | 10 | | 0.698978 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.004967 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.004967 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006769 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004659 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006769 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004659 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007339 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.005883 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005014 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.004417 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005114 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.004417 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005114 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013278 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007385 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003855 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006616 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013278 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004200 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007385 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005883 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005014 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007339 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003855 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003658 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003658 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012418 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004201 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.004000 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.004443 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003785 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004046 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003905 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003737 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003984 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003262 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007203 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004713 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003912 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004128 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.005973 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005644 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005331 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.016006 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004292 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003816 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004610 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003497 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004185 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003278 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003995 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005441 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003382 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003297 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004042 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004165 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004114 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003981 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012592 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.004000 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.004443 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003785 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012418 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004201 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004713 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004046 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003905 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003737 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003984 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003262 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007203 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003912 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004128 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003297 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.005973 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003816 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004610 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003497 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003278 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005644 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004042 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004185 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005441 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003382 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012592 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004165 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005331 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.016006 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004292 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003995 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004114 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003981 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005715 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006705 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003641 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003705 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004864 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004407 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005321 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005494 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004560 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004159 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005084 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003945 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007427 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003611 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009299 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004085 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003687 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.003983 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006616 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003641 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004200 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003705 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005715 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006705 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004864 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004159 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004085 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004560 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003611 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009299 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005494 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005084 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003945 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007427 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003687 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004407 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005321 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.003983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8411 %
Double Excitation Contribution (+/-): 0.1259 % / 1.0330 %
||T1||/||T2|| : 9.2352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.698726 |
| 7 2 | 1 1 | 10 | | -0.698726 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.027518 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.034360 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.027518 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.034360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8048 %
Double Excitation Contribution (+/-): 0.6494 % / 97.5457 %
||T1||/||T2|| : 0.1356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.045705 |
| 8 1 | 1 3 | 7 | | -0.119600 |
| 8 1 | 3 3 | 9 | | -0.027226 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.683237 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.683237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.026869
Printed all double excitations greater than 0.198187
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.625546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125692 3.420265
2 0.155513 4.231717
3 0.631307 17.178730
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.631307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125519 3.415545
2 0.155319 4.226441
3 0.631039 17.171432
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.631039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125527 3.415766
2 0.155328 4.226678
3 0.631051 17.171761
Converged root to diff. -0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.617367607449737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3371 %
Double Excitation Contribution (+/-): 0.1056 % / 0.5573 %
||T1||/||T2|| : 12.2412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.698825 |
| 7 2 | 1 1 | 10 | | 0.698825 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005005 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005005 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006810 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004693 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006810 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004693 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007343 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006245 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005279 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.004503 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005170 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.004503 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005170 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.013563 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007609 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003335 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003886 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006417 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.013563 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004123 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007609 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003335 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006245 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005279 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007343 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003886 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003681 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003681 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012403 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004202 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003993 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.004441 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003788 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004049 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003901 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003710 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003986 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003257 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007210 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004711 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003919 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004118 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006026 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005667 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005032 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015944 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004285 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003838 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004628 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003503 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004185 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | -0.003274 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003838 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005437 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003388 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003298 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004040 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004167 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004123 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003985 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012574 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003993 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.004441 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003788 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012403 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004202 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004711 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004049 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003901 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003710 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003986 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003257 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007210 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003919 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004118 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003298 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006026 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003838 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004628 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003503 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | 0.003274 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005667 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004040 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004185 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005437 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003388 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012574 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004167 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005032 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015944 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004285 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003838 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004123 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003985 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005713 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006702 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004051 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003967 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004853 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004389 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005301 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005484 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004543 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.003743 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004866 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003853 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007422 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003607 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009275 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004351 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003671 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.003988 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006417 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004051 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004123 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003967 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005713 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006702 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004853 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.003743 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004351 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004543 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003607 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009275 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005484 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004866 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003853 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007422 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003671 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004389 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005301 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.003988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.003257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8447 %
Double Excitation Contribution (+/-): 0.1246 % / 1.0307 %
||T1||/||T2|| : 9.2497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.698611 |
| 7 2 | 1 1 | 10 | | -0.698611 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.027071 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.034070 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.027071 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8482 %
Double Excitation Contribution (+/-): 0.6457 % / 97.5061 %
||T1||/||T2|| : 0.1372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.046636 |
| 8 1 | 1 3 | 7 | | -0.120911 |
| 8 1 | 3 3 | 9 | | -0.027326 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.682904 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.682904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.027190
Printed all double excitations greater than 0.198143
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136131 3.704306
2 0.167172 4.548992
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135945 3.699252
2 0.166953 4.543032
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135948 3.699346
2 0.166957 4.543135
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.081461070852470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3315 %
Double Excitation Contribution (+/-): 0.1022 % / 0.5663 %
||T1||/||T2|| : 12.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.698424 |
| 7 2 | 1 1 | 10 | | 0.698424 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005121 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005121 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006913 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004775 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006913 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004775 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007327 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007062 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005866 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.004703 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005293 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.004703 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005293 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014181 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008092 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003546 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003948 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005884 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014181 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003927 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008092 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003546 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007062 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005866 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007327 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003948 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003749 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003749 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012344 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004199 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003963 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.004434 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003793 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004052 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003883 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003633 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003983 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007218 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004697 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003930 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004079 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006145 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005712 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004248 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015748 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004254 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003887 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004674 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003516 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004183 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003412 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005415 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003403 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003302 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004032 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004165 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004130 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003992 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012506 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003963 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.004434 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003793 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012344 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004199 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004697 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004052 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003883 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003633 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003983 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007218 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003930 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004079 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003302 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006145 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003887 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004674 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003516 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005712 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004032 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004183 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005415 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003403 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012506 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004165 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004248 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015748 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004254 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003412 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004130 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003992 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005698 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006682 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.004994 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004561 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004834 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004325 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005233 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005422 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004502 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004263 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003590 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007392 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003592 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009165 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004955 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003620 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.003994 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005884 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.004994 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003927 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004561 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005698 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006682 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004834 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004955 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004502 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003592 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009165 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005422 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004263 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003590 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007392 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003620 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004325 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005233 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.003994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8601 %
Double Excitation Contribution (+/-): 0.1211 % / 1.0188 %
||T1||/||T2|| : 9.3126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.698305 |
| 7 2 | 1 1 | 10 | | -0.698305 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.025730 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.033120 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.025730 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.033120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021353
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136436 3.712617
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136429 3.712415
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.111989468060472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3312 %
Double Excitation Contribution (+/-): 0.1021 % / 0.5667 %
||T1||/||T2|| : 12.1870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.698408 |
| 7 2 | 1 1 | 10 | | 0.698408 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.005126 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.005126 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.006919 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004782 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.006919 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004782 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007323 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007093 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005897 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.004712 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.005302 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.004712 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.005302 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.014203 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.008117 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003555 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003947 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005864 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.014203 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003923 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.008117 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003555 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007093 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005897 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007323 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003947 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003753 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003753 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012342 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004198 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | -0.003961 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | 0.004434 |
| 6 3 1 1 | 5 2 2 2 | 13 9 | (-) 2889 | 0.003793 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | -0.004052 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.003881 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003632 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003983 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007218 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004698 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003929 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | -0.004077 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.006153 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.005711 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004218 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.015738 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004251 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003891 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004679 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003517 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004183 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003398 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005415 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (-) 3966 | -0.003404 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003302 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004032 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004165 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004132 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003993 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012504 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | -0.003961 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | 0.004434 |
| 7 2 1 1 | 2 2 2 2 | 10 9 | (-) 5801 | 0.003793 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012342 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004198 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004698 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | -0.004052 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.003881 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003632 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003983 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007218 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003929 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | -0.004077 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003302 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.006153 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003891 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004679 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003517 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.005711 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004032 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004183 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005415 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (-) 7040 | -0.003404 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012504 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004165 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004218 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.015738 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004251 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003398 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004132 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003993 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005697 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006681 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.005030 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004587 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004833 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004321 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.005229 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005414 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004499 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004240 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.003580 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007391 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | 0.003593 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009154 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004982 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.003619 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | -0.003994 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005864 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.005030 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003923 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004587 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005697 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006681 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004833 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004982 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004499 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | 0.003593 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009154 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005414 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004240 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.003580 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007391 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.003619 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | 0.004321 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | -0.005229 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | -0.003994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003271
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7184201250
Total MP2 energy: -109.2725975416
Total CC2 energy: -109.3045088465
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6313827 | 17.18080 | 138572.473 | 92.47 |
| ^1Ag | 2 | 0.6779192 | 18.44712 | 148786.060 | 87.34 |
| ^1Ag | 3 | 0.7518697 | 20.45942 | 165016.331 | 87.25 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6007095 | 16.34614 | 131840.499 | 97.16 |
| ^3Ag | 2 | 0.6352748 | 17.28671 | 139426.696 | 96.64 |
| ^3Ag | 3 | 0.7358468 | 20.02341 | 161499.698 | 96.42 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4607510 | 12.53767 | 101123.152 | 83.16 |
| ^1B3u | 2 | 0.6606772 | 17.97794 | 145001.886 | 95.71 |
| ^1B3u | 3 | 0.7461671 | 20.30424 | 163764.749 | 91.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3886634 | 10.57607 | 85301.752 | 96.41 |
| ^3B3u | 2 | 0.6369536 | 17.33239 | 139795.160 | 98.72 |
| ^3B3u | 3 | 0.7344613 | 19.98571 | 161195.612 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4607510 | 12.53767 | 101123.152 | 83.16 |
| ^1B2u | 2 | 0.6606772 | 17.97794 | 145001.886 | 95.71 |
| ^1B2u | 3 | 0.7461671 | 20.30424 | 163764.749 | 91.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3886634 | 10.57607 | 85301.752 | 96.41 |
| ^3B2u | 2 | 0.6369536 | 17.33239 | 139795.160 | 98.72 |
| ^3B2u | 3 | 0.7344613 | 19.98571 | 161195.612 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7518697 | 20.45942 | 165016.330 | 81.21 |
| ^1B1g | 2 | 0.7592924 | 20.66140 | 166645.423 | 82.77 |
| ^1B1g | 3 | 1.0029397 | 27.29138 | 220119.823 | 14.36 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7489010 | 20.37863 | 164364.778 | 95.57 |
| ^3B1g | 2 | 0.7586865 | 20.64491 | 166512.432 | 94.52 |
| ^3B1g | 3 | 1.0003828 | 27.22180 | 219558.640 | 36.50 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2716776 | 7.39272 | 59626.346 | 97.15 |
| ^1B1u | 2 | 0.3832811 | 10.42961 | 84120.483 | 96.40 |
| ^1B1u | 3 | 0.5664065 | 15.41271 | 124311.864 | 93.75 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1571401 | 4.27600 | 34488.267 | 99.37 |
| ^3B1u | 2 | 0.2025361 | 5.51129 | 44451.539 | 99.33 |
| ^3B1u | 3 | 0.4274493 | 11.63149 | 93814.287 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2378412 | 6.47199 | 52200.107 | 94.03 |
| ^1B2g | 2 | 0.5054530 | 13.75407 | 110934.102 | 97.33 |
| ^1B2g | 3 | 0.7481814 | 20.35905 | 164206.827 | 85.38 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2016087 | 5.48605 | 44248.005 | 98.37 |
| ^3B2g | 2 | 0.4581461 | 12.46679 | 100551.453 | 99.28 |
| ^3B2g | 3 | 0.7285990 | 19.82619 | 159908.990 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2378412 | 6.47199 | 52200.107 | 94.03 |
| ^1B3g | 2 | 0.5054530 | 13.75407 | 110934.102 | 97.33 |
| ^1B3g | 3 | 0.7481814 | 20.35905 | 164206.827 | 85.38 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2016087 | 5.48605 | 44248.005 | 98.37 |
| ^3B3g | 2 | 0.4581461 | 12.46679 | 100551.453 | 99.28 |
| ^3B3g | 3 | 0.7285990 | 19.82619 | 159908.990 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2437673 | 6.63325 | 53500.735 | 97.64 |
| ^1Au | 2 | 0.2716777 | 7.39273 | 59626.364 | 97.15 |
| ^1Au | 3 | 0.8852903 | 24.08998 | 194298.768 | 92.54 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2025353 | 5.51127 | 44451.356 | 99.33 |
| ^3Au | 2 | 0.2407319 | 6.55065 | 52834.554 | 99.12 |
| ^3Au | 3 | 0.8797786 | 23.93999 | 193089.090 | 98.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6731261951
2 ^1Ag -108.6265896690
3 ^1Ag -108.5526391143
1 ^3Ag -108.7037993282
2 ^3Ag -108.6692340713
3 ^3Ag -108.5686620708
1 ^1B3u -108.8437578594
2 ^1B3u -108.6438316355
3 ^1B3u -108.5583417391
1 ^3B3u -108.9158454632
2 ^3B3u -108.6675552238
3 ^3B3u -108.5700475888
1 ^1B2u -108.8437578594
2 ^1B2u -108.6438316355
3 ^1B2u -108.5583417391
1 ^3B2u -108.9158454632
2 ^3B2u -108.6675552238
3 ^3B2u -108.5700475888
1 ^1B1g -108.5526391169
2 ^1B1g -108.5452164259
3 ^1B1g -108.3015691273
1 ^3B1g -108.5556078070
2 ^3B1g -108.5458223774
3 ^3B1g -108.3041260663
1 ^1B1u -109.0328312222
2 ^1B1u -108.9212277225
3 ^1B1u -108.7381023137
1 ^3B1u -109.1473687366
2 ^3B1u -109.1019727292
3 ^3B1u -108.8770594986
1 ^1B2g -109.0666676572
2 ^1B2g -108.7990558822
3 ^1B2g -108.5563274851
1 ^3B2g -109.1029001006
2 ^3B2g -108.8463627141
3 ^3B2g -108.5759098716
1 ^1B3g -109.0666676572
2 ^1B3g -108.7990558822
3 ^1B3g -108.5563274851
1 ^3B3g -109.1029001006
2 ^3B3g -108.8463627141
3 ^3B3g -108.5759098716
1 ^1Au -109.0607415592
2 ^1Au -109.0328311395
3 ^1Au -108.4192185133
1 ^3Au -109.1019735652
2 ^3Au -109.0637769027
3 ^3Au -108.4247302107
Total SCF energy: -108.7184201250
Total RSTAR energy: -109.3045088465
Total CCSD energy: -109.2044363497
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3506443 | 9.54152 | 76957.522 | 1.03 |
| ^1Ag | 2 | 0.4118275 | 11.20640 | 90385.686 | 0.03 |
| ^1Ag | 3 | 0.4901415 | 13.33743 | 107573.628 | 3.71 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5422475 | 14.75531 | 119009.572 | 13.21 |
| ^3Ag | 2 | 0.6081605 | 16.54889 | 133475.792 | 94.25 |
| ^3Ag | 3 | 0.6156325 | 16.75221 | 135115.709 | 84.19 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4076723 | 11.09333 | 89473.725 | 44.99 |
| ^1B3u | 2 | 0.5229138 | 14.22921 | 114766.312 | 39.12 |
| ^1B3u | 3 | 0.5523419 | 15.02999 | 121225.029 | 19.34 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3737966 | 10.17152 | 82038.878 | 94.45 |
| ^3B3u | 2 | 0.4146864 | 11.28419 | 91013.144 | 3.31 |
| ^3B3u | 3 | 0.4765147 | 12.96662 | 104582.887 | 21.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4076723 | 11.09333 | 89473.725 | 44.99 |
| ^1B2u | 2 | 0.5229138 | 14.22921 | 114766.312 | 39.12 |
| ^1B2u | 3 | 0.5523419 | 15.02999 | 121225.029 | 19.34 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3737966 | 10.17152 | 82038.878 | 94.45 |
| ^3B2u | 2 | 0.4146864 | 11.28419 | 91013.144 | 3.31 |
| ^3B2u | 3 | 0.4765147 | 12.96662 | 104582.887 | 21.13 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4901415 | 13.33743 | 107573.628 | 1.96 |
| ^1B1g | 2 | 0.4927294 | 13.40785 | 108141.598 | 3.57 |
| ^1B1g | 3 | 0.5341689 | 14.53548 | 117236.528 | 5.52 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3488672 | 9.49316 | 76567.490 | 0.26 |
| ^3B1g | 2 | 0.4083088 | 11.11065 | 89613.418 | 0.99 |
| ^3B1g | 3 | 0.5114300 | 13.91672 | 112245.918 | 12.58 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2129695 | 5.79519 | 46741.399 | 95.53 |
| ^1B1u | 2 | 0.3572806 | 9.72210 | 78414.032 | 95.81 |
| ^1B1u | 3 | 0.5981366 | 16.27612 | 131275.809 | 93.58 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0786905 | 2.14128 | 17270.573 | 99.42 |
| ^3B1u | 2 | 0.1404282 | 3.82125 | 30820.427 | 99.33 |
| ^3B1u | 3 | 0.3975801 | 10.81870 | 87258.737 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2122250 | 5.77494 | 46578.008 | 94.48 |
| ^1B2g | 2 | 0.4487632 | 12.21147 | 98492.130 | 95.84 |
| ^1B2g | 3 | 0.6442667 | 17.53139 | 141400.191 | 52.56 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1683424 | 4.58083 | 36946.895 | 98.76 |
| ^3B2g | 2 | 0.3998389 | 10.88017 | 87754.504 | 99.07 |
| ^3B2g | 3 | 0.6469644 | 17.60480 | 141992.278 | 73.86 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2122250 | 5.77494 | 46578.008 | 94.48 |
| ^1B3g | 2 | 0.4487632 | 12.21147 | 98492.130 | 95.84 |
| ^1B3g | 3 | 0.6442667 | 17.53139 | 141400.191 | 52.56 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1683424 | 4.58083 | 36946.895 | 98.76 |
| ^3B3g | 2 | 0.3998389 | 10.88017 | 87754.504 | 99.07 |
| ^3B3g | 3 | 0.6469644 | 17.60480 | 141992.278 | 73.86 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1908433 | 5.19311 | 41885.267 | 96.94 |
| ^1Au | 2 | 0.2129695 | 5.79520 | 46741.412 | 95.53 |
| ^1Au | 3 | 0.8347858 | 22.71568 | 183214.312 | 81.63 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1404278 | 3.82124 | 30820.349 | 99.33 |
| ^3Au | 2 | 0.1782633 | 4.85079 | 39124.271 | 98.91 |
| ^3Au | 3 | 0.7442053 | 20.25086 | 163334.183 | 3.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8537920743
2 ^1Ag -108.7926088579
3 ^1Ag -108.7142948320
1 ^3Ag -108.6621888348
2 ^3Ag -108.5962758890
3 ^3Ag -108.5888038778
1 ^1B3u -108.7967640595
2 ^1B3u -108.6815225500
3 ^1B3u -108.6520944709
1 ^3B3u -108.8306397138
2 ^3B3u -108.7897499471
3 ^3B3u -108.7279216502
1 ^1B2u -108.7967640595
2 ^1B2u -108.6815225500
3 ^1B2u -108.6520944709
1 ^3B2u -108.8306397138
2 ^3B2u -108.7897499471
3 ^3B2u -108.7279216502
1 ^1B1g -108.7142948304
2 ^1B1g -108.7117069706
3 ^1B1g -108.6702674184
1 ^3B1g -108.8555691904
2 ^3B1g -108.7961275690
3 ^3B1g -108.6930063105
1 ^1B1u -108.9914668627
2 ^1B1u -108.8471557271
3 ^1B1u -108.6062997465
1 ^3B1u -109.1257458266
2 ^3B1u -109.0640081494
3 ^3B1u -108.8068562856
1 ^1B2g -108.9922113283
2 ^1B2g -108.7556731799
3 ^1B2g -108.5601696690
1 ^3B2g -109.0360939102
2 ^3B2g -108.8045974058
3 ^3B2g -108.5574719211
1 ^1B3g -108.9922113283
2 ^1B3g -108.7556731799
3 ^1B3g -108.5601696690
1 ^3B3g -109.0360939102
2 ^3B3g -108.8045974058
3 ^3B3g -108.5574719211
1 ^1Au -109.0135930278
2 ^1Au -108.9914668064
3 ^1Au -108.3696505147
1 ^3Au -109.0640085073
2 ^3Au -109.0261730505
3 ^3Au -108.4602310488
Total SCF energy: -108.7184201250
Total RSTAR energy: -109.2044363497
Total CC3 energy: -109.2484182264
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2780334 | 7.56567 | 61021.283 | 0.73 |
| ^1Ag | 2 | 0.3464008 | 9.42605 | 76026.194 | 0.02 |
| ^1Ag | 3 | 0.4064094 | 11.05896 | 89196.555 | 0.22 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4487526 | 12.21118 | 98489.808 | 3.16 |
| ^3Ag | 2 | 0.5361031 | 14.58811 | 117661.020 | 24.97 |
| ^3Ag | 3 | 0.5944399 | 16.17553 | 130464.486 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3379835 | 9.19700 | 74178.807 | 17.34 |
| ^1B3u | 2 | 0.4433490 | 12.06414 | 97303.857 | 6.39 |
| ^1B3u | 3 | 0.4902135 | 13.33939 | 107589.421 | 65.76 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3204711 | 8.72046 | 70335.268 | 6.21 |
| ^3B3u | 2 | 0.3413613 | 9.28891 | 74920.155 | 58.69 |
| ^3B3u | 3 | 0.4000442 | 10.88576 | 87799.542 | 79.65 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3379835 | 9.19700 | 74178.807 | 17.34 |
| ^1B2u | 2 | 0.4433490 | 12.06414 | 97303.857 | 6.39 |
| ^1B2u | 3 | 0.4902135 | 13.33939 | 107589.421 | 65.76 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3204711 | 8.72046 | 70335.268 | 6.21 |
| ^3B2u | 2 | 0.3413613 | 9.28891 | 74920.155 | 58.69 |
| ^3B2u | 3 | 0.4000442 | 10.88576 | 87799.542 | 79.65 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3464009 | 9.42605 | 76026.201 | 0.02 |
| ^1B1g | 2 | 0.4064056 | 11.05886 | 89195.711 | 0.11 |
| ^1B1g | 3 | 0.4205099 | 11.44266 | 92291.244 | 2.11 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2802409 | 7.62574 | 61505.764 | 0.22 |
| ^3B1g | 2 | 0.3319772 | 9.03356 | 72860.575 | 0.67 |
| ^3B1g | 3 | 0.4271042 | 11.62210 | 93738.528 | 2.76 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1969806 | 5.36011 | 43232.237 | 95.89 |
| ^1B1u | 2 | 0.2951065 | 8.03025 | 64768.379 | 96.32 |
| ^1B1u | 3 | 0.5384721 | 14.65257 | 118180.969 | 92.02 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0838857 | 2.28265 | 18410.777 | 99.36 |
| ^3B1u | 2 | 0.1364337 | 3.71255 | 29943.739 | 99.33 |
| ^3B1u | 3 | 0.3908753 | 10.63626 | 85787.210 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2046470 | 5.56873 | 44914.820 | 93.76 |
| ^1B2g | 2 | 0.4306282 | 11.71799 | 94511.962 | 94.93 |
| ^1B2g | 3 | 0.5755841 | 15.66244 | 126326.103 | 34.53 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1634340 | 4.44727 | 35869.616 | 98.63 |
| ^3B2g | 2 | 0.3877100 | 10.55013 | 85092.507 | 98.91 |
| ^3B2g | 3 | 0.5589978 | 15.21110 | 122685.841 | 16.89 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2046470 | 5.56873 | 44914.820 | 93.76 |
| ^1B3g | 2 | 0.4306282 | 11.71799 | 94511.962 | 94.93 |
| ^1B3g | 3 | 0.5755841 | 15.66244 | 126326.103 | 34.53 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1634340 | 4.44727 | 35869.616 | 98.63 |
| ^3B3g | 2 | 0.3877100 | 10.55013 | 85092.507 | 98.91 |
| ^3B3g | 3 | 0.5589978 | 15.21110 | 122685.841 | 16.89 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1773993 | 4.82728 | 38934.647 | 97.36 |
| ^1Au | 2 | 0.1969790 | 5.36007 | 43231.899 | 95.89 |
| ^1Au | 3 | 0.7814100 | 21.26325 | 171499.668 | 1.34 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1364288 | 3.71242 | 29942.651 | 99.33 |
| ^3Au | 2 | 0.1669572 | 4.54314 | 36642.860 | 98.86 |
| ^3Au | 3 | 0.6310506 | 17.17176 | 138499.601 | 1.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9703848031
2 ^1Ag -108.9020173932
3 ^1Ag -108.8420088158
1 ^3Ag -108.7996656389
2 ^3Ag -108.7123151669
3 ^3Ag -108.6539782850
1 ^1B3u -108.9104347081
2 ^1B3u -108.8050692305
3 ^1B3u -108.7582047514
1 ^3B3u -108.9279471608
2 ^3B3u -108.9070568805
3 ^3B3u -108.8483740761
1 ^1B2u -108.9104347081
2 ^1B2u -108.8050692305
3 ^1B2u -108.7582047514
1 ^3B2u -108.9279471608
2 ^3B2u -108.9070568805
3 ^3B2u -108.8483740761
1 ^1B1g -108.9020173626
2 ^1B1g -108.8420126612
3 ^1B1g -108.8279083744
1 ^3B1g -108.9681773426
2 ^3B1g -108.9164410182
3 ^3B1g -108.8213140610
1 ^1B1u -109.0514376580
2 ^1B1u -108.9533117763
3 ^1B1u -108.7099461048
1 ^3B1u -109.1645325535
2 ^3B1u -109.1119845119
3 ^3B1u -108.8575429327
1 ^1B2g -109.0437712448
2 ^1B2g -108.8177900401
3 ^1B2g -108.6728341453
1 ^3B2g -109.0849842309
2 ^3B2g -108.8607082350
3 ^3B2g -108.6894204002
1 ^1B3g -109.0437712448
2 ^1B3g -108.8177900401
3 ^1B3g -108.6728341453
1 ^3B3g -109.0849842309
2 ^3B3g -108.8607082350
3 ^3B3g -108.6894204002
1 ^1Au -109.0710189222
2 ^1Au -109.0514391975
3 ^1Au -108.4670082365
1 ^3Au -109.1119894681
2 ^3Au -109.0814610709
3 ^3Au -108.6173676074
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11972.180 3089.903
Date and time (Linux) : Wed Oct 9 09:26:32 2019
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 19 minutes 33 seconds
Total wall time used in DALTON: 51 minutes 30 seconds
Date and time (Linux) : Wed Oct 9 09:26:32 2019
Host name : nazare073.cluster
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