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BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:17:43 2019
Host name : nazare089.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.65000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.313465 0.000000 1.000000 0.000000
IC 3.313465 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 152522.82 MHz ( 5.087614 cm-1)
@ Nuclear repulsion energy : 37.692307692308 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 0.39 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.939387 -1.439101 -0.315847
Huckel EHT eigenvalues for symmetry : 2
-0.744600
Huckel EHT eigenvalues for symmetry : 3
-0.744600
Huckel EHT eigenvalues for symmetry : 5
-15.733567 -0.770915 -0.078782
Huckel EHT eigenvalues for symmetry : 6
-0.272800
Huckel EHT eigenvalues for symmetry : 7
-0.272800
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:17:43 2019
Host name : nazare089.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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -106.678288126 5.37D+00 -1.07D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.959561
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -107.563769982 1.57D+00 -8.85D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914280
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -107.634504069 2.21D-01 -7.07D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.933532
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -107.638436833 5.21D-02 -3.93D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.933948
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -107.638704124 5.02D-03 -2.67D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934081
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -107.638706589 6.15D-04 -2.47D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934093
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -107.638706625 6.55D-05 -3.55D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934092
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -107.638706625 6.11D-06 -4.61D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934092
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -107.638706625 6.29D-07 -2.25D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -107.638706625320 6.29D-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 -15.62562279 -1.65320955 -0.66020929 0.43547473 0.50511175
1.06412642 1.50312840 1.99011527 3.54424098 4.01548866
4.33685584 4.99866777 6.03816622 8.60579114 12.01600700
12.91862500
2 B3u -0.89036483 0.44588149 1.60198163 2.28633055 3.83966785
4.47717065 5.26089356 6.56247944
3 B2u -0.89036483 0.44588149 1.60198163 2.28633055 3.83966785
4.47717065 5.26089356 6.56247944
4 B1g 1.06412642 4.01548866 4.99866777
5 B1u -15.51731148 -0.61892816 0.43022103 0.83033876 1.65873346
1.67618191 2.08490963 3.74202759 4.67332230 4.75199271
5.81448606 6.72866698 6.79424308 11.99564152 12.65305397
54.56802508
6 B2g 0.37025519 0.88667069 2.00237161 3.83274470 4.88392053
4.93333758 7.02652379 9.94490936
7 B3g 0.37025519 0.88667069 2.00237161 3.83274470 4.88392053
4.93333758 7.02652379 9.94490936
8 Au 1.65873346 4.67332230 6.79424308
E(LUMO) : 0.37025519 au (symmetry 7)
- E(HOMO) : -0.61892816 au (symmetry 5)
------------------------------------------
gap : 0.98918336 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.167 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -107.638706625320
@ Nuclear repulsion: 37.692307692308
@ Electronic energy: -145.331014317627
@ Final gradient norm: 0.000000629478
Date and time (Linux) : Wed Oct 9 09:17:43 2019
Host name : nazare089.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 0.7035 -0.0584 0.0159 -0.1001 -0.0508 0.0000 0.0841
2 N :s 0.0156 0.7443 0.1238 -0.1050 -0.2642 0.0000 0.7320
3 N :s -0.0003 -0.0729 0.0263 0.5038 -0.4553 -0.0000 -1.4393
4 N :s -0.0080 -0.2058 0.2491 -1.9493 0.4369 -0.0000 1.1539
5 N :pz -0.0223 -0.6541 0.8709 0.2464 0.1981 -0.0000 -0.3812
6 N :pz 0.0181 0.3354 -0.2711 0.0595 0.2141 0.0000 0.3261
7 N :pz 0.0078 0.2107 -0.1593 -0.0974 -2.1295 0.0000 -1.6313
8 N :dxx -0.0021 -0.0101 0.0116 0.0668 -0.0214 -0.0022 -0.1292
9 N :dyy -0.0021 -0.0101 0.0116 0.0668 -0.0214 0.0022 -0.1292
10 N :dzz 0.0020 0.0188 -0.0146 0.0617 -0.0080 -0.0000 -0.0047
11 N :dxx 0.0002 -0.0153 0.0030 0.3699 -0.2142 -0.2722 -0.8054
12 N :dyy 0.0002 -0.0153 0.0030 0.3699 -0.2142 0.2722 -0.8054
13 N :dzz -0.0017 -0.0402 0.0206 0.5040 0.0832 -0.0000 0.3694
14 N :fxxz -0.0001 -0.0115 0.0070 -0.0119 -0.0204 0.0006 -0.0113
15 N :fyyz -0.0001 -0.0115 0.0070 -0.0119 -0.0204 -0.0006 -0.0113
16 N :fzzz -0.0012 -0.0159 0.0120 -0.0165 -0.0672 -0.0000 -0.1429
Orbital 8 9 10 11 12 13
1 N :s -0.5762 0.0268 0.0000 0.2042 0.0000 1.4086
2 N :s -2.5988 -0.2309 0.0000 0.7843 0.0000 4.3456
3 N :s -0.0166 -1.7548 -0.0000 -1.7601 -0.0000 -1.9632
4 N :s -0.3236 0.8655 -0.0000 -0.1564 0.0000 -0.4316
5 N :pz -1.1484 1.8993 -0.0000 -0.2725 -0.0000 0.9083
6 N :pz 1.2662 -3.8649 0.0000 1.5075 -0.0000 -5.1356
7 N :pz -0.3915 -1.5500 0.0000 -0.6841 0.0000 -0.2107
8 N :dxx 0.0577 -0.1101 0.2373 0.0437 0.3238 -0.2590
9 N :dyy 0.0577 -0.1101 -0.2373 0.0437 -0.3238 -0.2590
10 N :dzz 0.1701 -0.2045 -0.0000 0.0195 -0.0000 -0.6931
11 N :dxx 0.3799 -0.6218 -0.1548 -0.2560 -0.0996 -0.7543
12 N :dyy 0.3799 -0.6218 0.1548 -0.2560 0.0996 -0.7543
13 N :dzz 1.1071 1.1072 -0.0000 0.4356 -0.0000 -0.0794
14 N :fxxz -0.1039 0.0673 -0.1909 -0.0362 0.2713 0.6471
15 N :fyyz -0.1039 0.0673 0.1909 -0.0362 -0.2713 0.6471
16 N :fzzz -0.2203 0.0531 -0.0000 -0.5831 -0.0000 0.6053
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7703 -0.0883 -0.2343 -2.4544 -0.0000 -0.3717 -0.2281
2 N :px -0.1100 -0.8390 1.0761 4.0468 0.0000 1.2718 3.7925
3 N :px -0.1695 0.7801 -0.1913 0.2656 -0.0000 -0.0515 -0.3418
4 N :dxz -0.0413 0.0310 -0.0167 0.0723 -0.0000 -0.7283 0.0799
5 N :dxz -0.0286 -0.0030 0.9587 -0.1560 0.0000 0.7093 -0.1170
6 N :fxxx -0.0007 0.0635 -0.0353 -0.2897 -0.1221 -0.0650 -0.6085
7 N :fxyy -0.0007 0.0635 -0.0353 -0.2897 0.3663 -0.0650 -0.6085
8 N :fxzz 0.0061 0.0751 -0.1027 -0.4018 -0.0000 -0.3604 -0.5880
Orbital 8
1 N :px -2.5468
2 N :px 2.4378
3 N :px 0.7426
4 N :dxz -0.0290
5 N :dxz -0.6053
6 N :fxxx -0.3576
7 N :fxyy -0.3576
8 N :fxzz 0.5819
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7703 -0.0883 -0.2343 -2.4544 -0.0000 -0.3717 -0.2281
2 N :py -0.1100 -0.8390 1.0761 4.0468 0.0000 1.2718 3.7925
3 N :py -0.1695 0.7801 -0.1913 0.2656 0.0000 -0.0515 -0.3418
4 N :dyz -0.0413 0.0310 -0.0167 0.0723 -0.0000 -0.7283 0.0799
5 N :dyz -0.0286 -0.0030 0.9587 -0.1560 0.0000 0.7093 -0.1170
6 N :fxxy -0.0007 0.0635 -0.0353 -0.2897 0.3663 -0.0650 -0.6085
7 N :fyyy -0.0007 0.0635 -0.0353 -0.2897 -0.1221 -0.0650 -0.6085
8 N :fyzz 0.0061 0.0751 -0.1027 -0.4018 -0.0000 -0.3604 -0.5880
Orbital 8
1 N :py -2.5468
2 N :py 2.4378
3 N :py 0.7426
4 N :dyz -0.0290
5 N :dyz -0.6053
6 N :fxxy -0.3576
7 N :fyyy -0.3576
8 N :fyzz 0.5819
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.0044 -0.4746 0.6477
2 N :dxy 0.5443 0.3096 -0.1991
3 N :fxyz -0.0013 0.3818 0.5426
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7067 -0.0006 0.0122 -0.1034 -0.0000 0.0015 -0.2444
2 N :s -0.0062 0.5607 0.2975 -0.1851 -0.0000 -0.3475 -1.4019
3 N :s 0.0106 -0.0106 -0.0171 0.9329 -0.0000 0.0375 2.1272
4 N :s -0.0065 -0.0547 22.2397 -46.3301 0.0000 16.8188 -32.0546
5 N :pz -0.0160 0.4017 0.1041 0.1892 0.0000 -0.2207 -0.5154
6 N :pz 0.0114 -0.0252 0.0571 1.2677 0.0000 0.8692 -0.0553
7 N :pz 0.0065 0.0338 -6.7563 11.1682 -0.0000 -4.5421 7.2397
8 N :dxx -0.0003 0.0017 0.0112 0.0979 0.0011 0.0185 0.1986
9 N :dyy -0.0003 0.0017 0.0112 0.0979 -0.0011 0.0185 0.1986
10 N :dzz 0.0018 -0.0002 -0.0230 0.0914 -0.0000 -0.0499 0.2500
11 N :dxx 0.0012 0.0076 -0.1308 1.0521 0.6882 -0.4163 2.0193
12 N :dyy 0.0012 0.0076 -0.1308 1.0521 -0.6882 -0.4163 2.0193
13 N :dzz 0.0015 0.0013 0.0547 0.7272 -0.0000 0.5029 1.5220
14 N :fxxz -0.0005 0.0019 -0.0266 -0.0051 -0.0705 -0.1029 0.0667
15 N :fyyz -0.0005 0.0019 -0.0266 -0.0051 0.0705 -0.1029 0.0667
16 N :fzzz -0.0007 0.0014 -0.0318 -0.0052 0.0000 -0.1080 0.0280
Orbital 8 9 10 11 12
1 N :s -0.1875 -0.0000 0.3354 0.0574 0.2441
2 N :s -1.1383 -0.0000 0.5691 -0.1091 0.3635
3 N :s 1.6795 -0.0000 -4.9686 1.3097 -4.8281
4 N :s -16.8727 0.0000 13.4082 8.1949 16.0519
5 N :pz 1.9758 0.0000 -0.9175 0.0064 0.5329
6 N :pz -4.4306 0.0000 4.8660 -2.1809 9.5164
7 N :pz 3.4735 -0.0000 -2.1381 -1.9858 -3.7449
8 N :dxx -0.0857 -0.1755 -0.4287 -0.0781 -0.1486
9 N :dyy -0.0857 0.1755 -0.4287 -0.0781 -0.1486
10 N :dzz 0.6757 -0.0000 -0.6662 0.0937 -1.2358
11 N :dxx 1.2735 0.5606 -1.7638 -0.3364 -1.9625
12 N :dyy 1.2735 -0.5606 -1.7638 -0.3364 -1.9625
13 N :dzz 0.6797 -0.0000 -2.3184 0.4220 -2.0421
14 N :fxxz 0.4705 -0.4684 -0.2948 0.8523 -1.2863
15 N :fyyz 0.4705 0.4684 -0.2948 0.8523 -1.2863
16 N :fzzz 0.3537 -0.0000 -0.0166 -0.0662 -0.9572
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.4123 -0.5418 -0.6503 -2.9958 -0.0000 0.8966 -1.9342
2 N :px 0.2151 0.4854 -5.0143 10.0145 0.0000 2.3585 14.7865
3 N :px 1.7538 2.3899 -1.7189 1.4620 0.0000 0.7069 0.5784
4 N :dxz 0.0054 -0.0641 0.2100 -0.5681 -0.0000 -0.0403 -1.2591
5 N :dxz -0.2691 -0.9847 3.4547 -3.2258 -0.0000 -1.9513 -3.5734
6 N :fxxx 0.0079 0.0140 0.0740 -0.2985 -0.1859 -0.0762 -1.0960
7 N :fxyy 0.0079 0.0140 0.0740 -0.2985 0.5577 -0.0762 -1.0960
8 N :fxzz 0.0288 0.0884 -0.1693 0.1093 0.0000 0.6907 -0.2756
Orbital 8
1 N :px 4.9979
2 N :px -7.5508
3 N :px -0.8599
4 N :dxz -1.7514
5 N :dxz 0.0739
6 N :fxxx 0.6963
7 N :fxyy 0.6963
8 N :fxzz 1.2832
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.4123 -0.5418 -0.6503 -2.9958 0.0000 0.8966 -1.9342
2 N :py 0.2151 0.4854 -5.0143 10.0145 -0.0000 2.3585 14.7865
3 N :py 1.7538 2.3899 -1.7189 1.4620 -0.0000 0.7069 0.5784
4 N :dyz 0.0054 -0.0641 0.2100 -0.5681 0.0000 -0.0403 -1.2591
5 N :dyz -0.2691 -0.9847 3.4547 -3.2258 0.0000 -1.9513 -3.5734
6 N :fxxy 0.0079 0.0140 0.0740 -0.2985 0.5577 -0.0762 -1.0960
7 N :fyyy 0.0079 0.0140 0.0740 -0.2985 -0.1859 -0.0762 -1.0960
8 N :fyzz 0.0288 0.0884 -0.1693 0.1093 -0.0000 0.6907 -0.2756
Orbital 8
1 N :py 4.9979
2 N :py -7.5508
3 N :py -0.8599
4 N :dyz -1.7514
5 N :dyz 0.0739
6 N :fxxy 0.6963
7 N :fyyy 0.6963
8 N :fyzz 1.2832
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.0022 -0.3510 1.1018
2 N :dxy 1.3764 1.1213 0.5240
3 N :fxyz -0.1410 -0.9369 -1.3001
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 09:17:43 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6256
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5173
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -107.9410739070533651
Iter. 1: Coupled cluster CC2 energy : -107.9410620050558123
Iter. 2: Coupled cluster CC2 energy : -107.9421346412554925
Iter. 3: Coupled cluster CC2 energy : -107.9421955990767259
Iter. 4: Coupled cluster CC2 energy : -107.9421767059080395
Iter. 5: Coupled cluster CC2 energy : -107.9421769621499294
Iter. 6: Coupled cluster CC2 energy : -107.9421774927523217
Iter. 7: Coupled cluster CC2 energy : -107.9421774888983947
CC2 energy converged to within 0.10D-07 is -107.942177488898
Final 2-norm of the CC vector function: 2.07430156D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.6387066253
Total MP2 energy: -107.9410739071
Total CC2 energy: -107.9421774889
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7290939649 19.8396560030
2 0.7503374296 20.4177200840
3 0.8173506675 22.2412430471
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.213083524037685
@@ 1 2 -107.191840059298201
@@ 1 3 -107.124826821417571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4040 %
Double Excitation Contribution : 3.5960 %
||T1||/||T2|| : 5.1777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.621949 |
| 1 1 | 2 2 | 15 | | 0.278576 |
| 5 5 | 1 1 | 41 | | 0.701067 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.039685 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.039744 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.038345 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.039744 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.038345 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.042900 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | 0.039378 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.042900 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | 0.039378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9891 %
Double Excitation Contribution : 3.0109 %
||T1||/||T2|| : 5.6756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.750994 |
| 5 5 | 1 1 | 41 | | 0.605558 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.042133 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.065416 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.035272 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.041243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.034704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8779 %
Double Excitation Contribution : 4.1221 %
||T1||/||T2|| : 4.8228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.921813 |
| 5 5 | 1 1 | 41 | | -0.267638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.066624 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.043841 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.043062 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.052489 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.047920 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.052489 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.047920 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.043016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195835
Printed all double excitations greater than 0.040606
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6444038648 17.5351211507
2 0.7146524523 19.4466824550
3 0.8039453256 21.8764651384
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.297773624124460
@@ 1 2 -107.227525036639420
@@ 1 3 -107.138232163308203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4652 %
Double Excitation Contribution (+/-): 0.1783 % / 0.3565 %
||T1||/||T2|| : 13.6372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.700812 |
| 1 1 | 2 2 | 15 | | 0.210716 |
| 5 5 | 1 1 | 41 | | 0.654528 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003047 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.004079 |
| 1 1 1 1 | 1 1 2 1 | 14 1 | (-) 92 | -0.004386 |
| 1 1 1 1 | 2 1 2 1 | 15 1 | (-) 106 | -0.003904 |
| 1 1 1 1 | 4 1 2 1 | 17 1 | (-) 137 | 0.003734 |
| 1 1 1 1 | 5 1 2 1 | 18 1 | (+) 154 | 0.003733 |
| 1 1 1 1 | 6 1 2 1 | 19 1 | (-) 172 | -0.003086 |
| 1 1 1 1 | 1 2 2 1 | 14 2 | (-) 93 | 0.003489 |
| 1 1 1 1 | 1 4 2 1 | 14 4 | (-) 95 | -0.005044 |
| 1 1 1 1 | 5 1 2 2 | 18 14 | (-) 167 | -0.009484 |
| 1 1 1 1 | 5 2 2 2 | 18 15 | (-) 168 | -0.003939 |
| 2 1 2 1 | 1 1 1 1 | 27 1 | (+) 352 | 0.004149 |
| 2 1 2 1 | 1 1 1 1 | 27 1 | (-) 352 | 0.004982 |
| 2 1 2 1 | 3 1 1 1 | 29 1 | (-) 407 | 0.003781 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.012372 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.011154 |
| 2 1 2 1 | 3 1 1 2 | 29 14 | (+) 420 | -0.005961 |
| 2 1 2 1 | 3 1 1 2 | 29 14 | (-) 420 | -0.006010 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.006219 |
| 2 1 2 1 | 1 3 1 2 | 27 16 | (+) 367 | 0.003765 |
| 3 1 3 1 | 1 1 1 1 | 34 1 | (+) 562 | 0.004149 |
| 3 1 3 1 | 1 1 1 1 | 34 1 | (-) 562 | 0.004982 |
| 3 1 3 1 | 3 1 1 1 | 36 1 | (-) 631 | 0.003781 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.012372 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.011154 |
| 3 1 3 1 | 3 1 1 2 | 36 14 | (+) 644 | -0.005961 |
| 3 1 3 1 | 3 1 1 2 | 36 14 | (-) 644 | -0.006010 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.006219 |
| 3 1 3 1 | 1 3 1 2 | 34 16 | (+) 577 | -0.003765 |
| 5 1 5 1 | 1 1 1 1 | 41 1 | (+) 821 | -0.003803 |
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | -0.003981 |
| 5 1 5 1 | 4 1 1 1 | 44 1 | (+) 947 | 0.003930 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.010620 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.003431 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | (+) 875 | 0.004142 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | 0.008960 |
| 5 1 5 1 | 5 1 1 2 | 45 14 | (-) 1004 | -0.007949 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | 0.008096 |
| 5 1 5 1 | 2 2 1 2 | 42 15 | (-) 876 | 0.003029 |
| 5 1 5 1 | 1 4 1 2 | 41 17 | (+) 837 | -0.004083 |
| 5 1 5 1 | 1 5 1 2 | 41 18 | (-) 838 | 0.008533 |
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | -0.010131 |
| 5 2 5 2 | 1 1 1 1 | 41 27 | (-) 847 | 0.008145 |
| 5 2 5 2 | 1 3 1 1 | 41 29 | (+) 849 | -0.003183 |
| 5 2 5 2 | 1 3 1 1 | 41 29 | (-) 849 | 0.003414 |
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | -0.010131 |
| 5 3 5 3 | 1 1 1 1 | 41 34 | (-) 854 | 0.008145 |
| 5 3 5 3 | 1 3 1 1 | 41 36 | (+) 856 | -0.003183 |
| 5 3 5 3 | 1 3 1 1 | 41 36 | (-) 856 | 0.003414 |
| 5 5 5 5 | 2 1 1 1 | 42 41 | (-) 902 | 0.008748 |
| 5 5 5 5 | 5 1 1 1 | 45 41 | (-) 1031 | -0.006940 |
| 1 2 2 1 | 3 1 1 2 | 17 8 | (-) 1629 | -0.004000 |
| 4 2 3 1 | 1 1 1 2 | 28 8 | (+) 1871 | 0.003765 |
| 4 2 3 1 | 1 1 1 2 | 28 8 | (-) 1871 | 0.004000 |
| 6 2 5 1 | 1 1 1 2 | 31 8 | (+) 1958 | 0.005641 |
| 6 2 5 1 | 1 1 1 2 | 31 8 | (-) 1958 | 0.005818 |
| 6 2 5 1 | 2 1 1 2 | 32 8 | (-) 1989 | -0.004288 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.006247 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.006737 |
| 6 1 5 2 | 2 1 1 1 | 32 15 | (+) 1996 | 0.006997 |
| 6 1 5 2 | 2 1 1 1 | 32 15 | (-) 1996 | -0.004696 |
| 6 1 5 2 | 3 1 1 1 | 33 15 | (+) 2028 | 0.003212 |
| 6 6 5 5 | 2 1 1 1 | 32 31 | (-) 2012 | -0.003697 |
| 4 3 2 1 | 1 1 1 2 | 15 8 | (+) 2339 | 0.003765 |
| 4 3 2 1 | 1 1 1 2 | 15 8 | (-) 2339 | 0.004000 |
| 1 3 3 1 | 3 1 1 2 | 20 8 | (-) 2424 | 0.004000 |
| 7 3 5 1 | 1 1 1 2 | 31 8 | (+) 2699 | 0.005641 |
| 7 3 5 1 | 1 1 1 2 | 31 8 | (-) 2699 | 0.005818 |
| 7 3 5 1 | 2 1 1 2 | 32 8 | (-) 2730 | -0.004288 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.006247 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.006737 |
| 7 1 5 3 | 2 1 1 1 | 32 18 | (+) 2740 | 0.006997 |
| 7 1 5 3 | 2 1 1 1 | 32 18 | (-) 2740 | -0.004696 |
| 7 1 5 3 | 3 1 1 1 | 33 18 | (+) 2772 | 0.003212 |
| 7 7 5 5 | 2 1 1 1 | 32 31 | (-) 2753 | -0.003697 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 3378 | 0.005596 |
| 5 5 1 1 | 5 1 2 2 | 19 15 | (-) 3429 | -0.005328 |
| 5 5 1 1 | 6 1 2 2 | 20 15 | (-) 3448 | 0.003862 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.003788 |
| 6 5 2 1 | 2 1 1 1 | 30 1 | (-) 3679 | -0.004340 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.003912 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.008132 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | (+) 3693 | -0.006091 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | (-) 3693 | -0.009237 |
| 6 5 2 1 | 3 1 1 2 | 31 15 | (+) 3723 | -0.003115 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.003788 |
| 7 5 3 1 | 2 1 1 1 | 38 1 | (-) 3947 | -0.004340 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.003912 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.008132 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | (+) 3961 | -0.006091 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | (-) 3961 | -0.009237 |
| 7 5 3 1 | 3 1 1 2 | 39 15 | (+) 3999 | -0.003115 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.003974 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | (-) 4293 | -0.003357 |
| 1 5 5 1 | 4 1 1 2 | 48 15 | (-) 4386 | 0.003943 |
| 1 5 5 1 | 5 1 1 2 | 49 15 | (-) 4434 | -0.004383 |
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | -0.006587 |
| 1 5 5 1 | 1 4 1 2 | 45 18 | (-) 4251 | -0.003625 |
| 1 5 5 1 | 1 5 1 2 | 45 19 | (-) 4252 | 0.006571 |
| 1 5 5 1 | 1 6 1 2 | 45 20 | (-) 4253 | -0.004791 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.010553 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.011303 |
| 1 6 5 2 | 1 3 1 1 | 45 31 | (-) 4264 | 0.003268 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.010553 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.011303 |
| 1 7 5 3 | 1 3 1 1 | 45 39 | (-) 4272 | 0.003268 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.003816 |
| 1 1 5 5 | 4 1 1 1 | 48 45 | (-) 4416 | 0.005680 |
| 1 1 5 5 | 5 1 1 1 | 49 45 | (-) 4464 | -0.004852 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.005264 |
| 5 6 2 1 | 1 2 1 2 | 17 10 | (-) 5042 | 0.004754 |
| 2 5 5 2 | 2 1 1 1 | 35 17 | (-) 5508 | 0.003212 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.005264 |
| 5 7 3 1 | 1 2 1 2 | 20 10 | (-) 5916 | 0.004754 |
| 3 5 5 3 | 2 1 1 1 | 35 20 | (-) 6331 | 0.003212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.002925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7684 %
Double Excitation Contribution (+/-): 0.3608 % / 0.8709 %
||T1||/||T2|| : 8.9550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.671634 |
| 1 1 | 2 2 | 15 | | -0.402429 |
| 5 5 | 1 1 | 41 | | -0.603430 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.028734 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.024188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5180 %
Double Excitation Contribution (+/-): 0.4376 % / 1.0443 %
||T1||/||T2|| : 8.1534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.881593 |
| 5 5 | 1 1 | 41 | | -0.418355 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.030989 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.025715 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.025715 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.025678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024347
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6398075433 17.4100488820
2 0.7236419841 19.6913000598
3 0.9507387852 25.8709183662
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.302369945567008
@@ 2 2 -107.218535504800016
@@ 2 3 -106.991438703742148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8498 %
Double Excitation Contribution : 3.1502 %
||T1||/||T2|| : 5.5447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.970438 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.039488 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.062015 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047772 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.047648 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.046000 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.049036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4896 %
Double Excitation Contribution : 3.5104 %
||T1||/||T2|| : 5.2428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.976817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.074256 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.039663 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047446 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.046415 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.045221 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.046959 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196458
Printed all double excitations greater than 0.037472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8987 %
Double Excitation Contribution : 3.1013 %
||T1||/||T2|| : 5.5897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.975433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.045415 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.065959 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.052197 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.042438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035221
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5496166664 14.9558302763
2 0.7073880545 19.2490081371
3 0.9365597185 25.4850863362
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.392560822545647
@@ 2 2 -107.234789434379294
@@ 2 3 -107.005617770378322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2959 %
Double Excitation Contribution (+/-): 0.1764 % / 0.5277 %
||T1||/||T2|| : 11.8753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.956998 |
| 6 5 | 2 1 | 32 | | -0.253517 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019655 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.021171 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021045 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9588 %
Double Excitation Contribution (+/-): 0.2862 % / 0.7551 %
||T1||/||T2|| : 9.7489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.981886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.021496 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.023178 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.023518 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.022254 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.023457 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9595 %
Double Excitation Contribution (+/-): 0.3245 % / 0.7160 %
||T1||/||T2|| : 9.7521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.969650 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.026939 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (+) 790 | -0.020950 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.025647 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.021299 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.020752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020401
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6398075433 17.4100488820
2 0.7236419841 19.6913000598
3 0.9507387852 25.8709183662
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.302369945567008
@@ 3 2 -107.218535504800016
@@ 3 3 -106.991438703742176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8498 %
Double Excitation Contribution : 3.1502 %
||T1||/||T2|| : 5.5447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.970438 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.039488 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.047648 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.046000 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.062015 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047772 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.049036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4896 %
Double Excitation Contribution : 3.5104 %
||T1||/||T2|| : 5.2428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.976817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.074256 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.039663 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047446 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.046959 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.045378 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.046415 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.045221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196458
Printed all double excitations greater than 0.037472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8987 %
Double Excitation Contribution : 3.1013 %
||T1||/||T2|| : 5.5897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.975433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.065959 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.042438 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.045415 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.052197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.035221
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5496166664 14.9558302763
2 0.7073880545 19.2490081371
3 0.9365597185 25.4850863362
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.392560822545647
@@ 3 2 -107.234789434379294
@@ 3 3 -107.005617770378336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2959 %
Double Excitation Contribution (+/-): 0.1764 % / 0.5277 %
||T1||/||T2|| : 11.8753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.956998 |
| 7 5 | 2 1 | 32 | | -0.253517 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.021171 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021045 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019655 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9588 %
Double Excitation Contribution (+/-): 0.2862 % / 0.7551 %
||T1||/||T2|| : 9.7489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.981886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.021496 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.023178 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.023457 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.022519 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.023518 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.022254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9595 %
Double Excitation Contribution (+/-): 0.3245 % / 0.7160 %
||T1||/||T2|| : 9.7521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.969650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.026939 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.021299 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.020752 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.025647 |
| 4 1 1 2 | 3 9 1 1 | 3 23 | (+) 2561 | 0.020950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020401
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9576251255 26.0583052181
2 0.9615686207 26.1656131812
3 1.2387776629 33.7088549362
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.984552363435441
@@ 4 2 -106.980608868232366
@@ 4 3 -106.703399825987503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1552 %
Double Excitation Contribution : 2.8448 %
||T1||/||T2|| : 5.8440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.695654 |
| 3 2 | 1 1 | 7 | | 0.695654 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044385 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041051 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.034620 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.034620 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041051 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197135
Printed all double excitations greater than 0.033733
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2465 %
Double Excitation Contribution : 2.7535 %
||T1||/||T2|| : 5.9428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.696049 |
| 3 2 | 1 1 | 7 | | 0.696049 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.038618 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.038618 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.034643 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.034643 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.038618 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.038618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9170 %
Double Excitation Contribution : 3.0830 %
||T1||/||T2|| : 5.6068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.981519 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.043049 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.035952 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.043930 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.043068 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.043930 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.043068 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | 0.043833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196893
Printed all double excitations greater than 0.035117
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9438241275 25.6827609598
2 0.9629871990 26.2042146620
3 1.2207033950 33.2170290867
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.998353361407226
@@ 4 2 -106.979190289871767
@@ 4 3 -106.721474093937971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1467 %
Double Excitation Contribution (+/-): 0.2365 % / 0.6168 %
||T1||/||T2|| : 10.7793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.701696 |
| 3 2 | 1 1 | 7 | | 0.701696 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007253 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.004550 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.004098 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.004180 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005314 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008162 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005446 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004853 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005354 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.007868 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.004199 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007056 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.008564 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.005896 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005314 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008162 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004853 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.005446 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.004550 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.004098 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007253 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.004180 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | 0.004056 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.005798 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008213 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.005798 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.004056 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.008027 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.009269 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.004987 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005354 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.007868 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.008564 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.004199 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007056 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.005896 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.008027 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.009269 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.004987 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.006035 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (-) 1770 | 0.004629 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | 0.003734 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004433 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.007189 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.005101 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017979 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005527 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005944 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005245 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007278 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016304 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.010755 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.017161 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010616 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.010914 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (+) 1785 | -0.004019 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005764 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006753 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.007560 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009760 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007764 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.012218 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.015615 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007163 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.009375 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005797 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.010755 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.017161 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.010616 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.010914 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (+) 2163 | -0.004019 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005764 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005245 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007278 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006753 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.007560 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.012218 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.015615 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.007163 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.009375 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.005797 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005527 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005944 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.006035 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (-) 2148 | 0.004629 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | -0.003734 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004433 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.007189 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.005101 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016304 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007764 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017979 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.009760 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.007498 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.005563 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.007498 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.005563 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004044 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004044 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.004664 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.004078 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.003723 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.004664 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.004078 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.003723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.003695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0667 %
Double Excitation Contribution (+/-): 0.2456 % / 0.6878 %
||T1||/||T2|| : 10.3026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.702554 |
| 3 2 | 1 1 | 7 | | 0.702554 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.021199 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.021199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1453 %
Double Excitation Contribution (+/-): 0.2135 % / 0.6412 %
||T1||/||T2|| : 10.7705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.990274 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.021533 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.021323 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.021533 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.021323 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.021662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018490
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7014710007 19.0879969129
2 0.7315548464 19.9066199960
3 0.8025539898 21.8386049654
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.240706488173331
@@ 5 2 -107.210622642499743
@@ 5 3 -107.139623499108808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7876 %
Double Excitation Contribution : 3.2124 %
||T1||/||T2|| : 5.4890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.913838 |
| 5 1 | 1 2 | 15 | | 0.279857 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.036619 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.041037 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.041037 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.037824 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.085847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1977 %
Double Excitation Contribution : 3.8023 %
||T1||/||T2|| : 5.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.267449 |
| 1 5 | 2 1 | 46 | | 0.452387 |
| 5 1 | 1 2 | 15 | | 0.825090 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.043878 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.051076 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.073408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196161
Printed all double excitations greater than 0.038999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9428 %
Double Excitation Contribution : 4.0572 %
||T1||/||T2|| : 4.8629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.869407 |
| 5 1 | 1 2 | 15 | | -0.414055 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.045845 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.052661 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.052661 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.045845 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.071264 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.051157 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.043866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195901
Printed all double excitations greater than 0.040285
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6401757425 17.4200680898
2 0.7151618215 19.4605430978
3 0.7777648522 21.1640582190
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.302001746445654
@@ 5 2 -107.227015667374459
@@ 5 3 -107.164412636671500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4631 %
Double Excitation Contribution (+/-): 0.1479 % / 0.3890 %
||T1||/||T2|| : 13.6108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.812093 |
| 5 1 | 1 2 | 15 | | 0.513627 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.003785 |
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003228 |
| 5 1 1 1 | 5 4 1 1 | 5 4 | (-) 176 | -0.002979 |
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003245 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003602 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (+) 800 | -0.003221 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.006748 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006682 |
| 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | 0.003739 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004085 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006662 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.004333 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005209 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003228 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.005419 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004662 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.006746 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009661 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004363 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.003808 |
| 1 1 5 1 | 12 5 1 1 | 56 5 | (-) 284 | -0.003174 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009661 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004363 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.006795 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.007367 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.003619 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003903 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003713 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.005266 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005595 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003120 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004574 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009373 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.013725 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009766 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.014555 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004035 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004231 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004574 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009373 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.013725 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.005266 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009766 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.014555 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004035 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004231 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005595 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003903 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003713 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | -0.003120 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.010806 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004238 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.010806 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004238 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.005641 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.011197 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.008551 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.003207 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005728 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | 0.003812 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.008227 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004070 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007197 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.003864 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (+) 2660 | -0.003039 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006571 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.005131 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.005353 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003222 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.006663 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004862 |
| 6 1 1 2 | 1 2 2 1 | 9 16 | (+) 3687 | -0.002993 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010110 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004246 |
| 8 1 3 2 | 2 6 1 1 | 32 20 | (+) 3870 | 0.003202 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004806 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003173 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003997 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003197 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | -0.003146 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005282 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.007431 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.004423 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.005072 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008308 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004373 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003752 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004226 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004623 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005282 |
| 8 6 3 5 | 3 2 1 1 | 33 32 | (+) 4351 | 0.003135 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.006663 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003222 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004862 |
| 7 1 1 3 | 3 2 1 1 | 3 19 | (+) 5321 | -0.002993 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010110 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004246 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004806 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003197 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | -0.003146 |
| 5 1 3 3 | 7 6 1 1 | 26 23 | (+) 5504 | 0.003202 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003173 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003997 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.007431 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.004423 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.005072 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005282 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008308 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004373 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003752 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004226 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004623 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005282 |
| 3 7 5 5 | 3 2 1 1 | 36 32 | (+) 5874 | 0.003135 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004623 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.002931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9191 %
Double Excitation Contribution (+/-): 0.2899 % / 0.7911 %
||T1||/||T2|| : 9.5663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.536343 |
| 1 5 | 2 1 | 46 | | 0.531153 |
| 5 1 | 1 2 | 15 | | 0.642014 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.024696 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.025607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3871 %
Double Excitation Contribution (+/-): 0.1975 % / 0.4155 %
||T1||/||T2|| : 12.7339
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 | 29 | | -0.659847 |
| 6 2 | 2 1 | 30 | | 0.232300 |
| 7 3 | 1 1 | 37 | | -0.659847 |
| 7 3 | 2 1 | 38 | | 0.232300 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.006746 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011512 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.006243 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.010872 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.005386 |
| 5 2 1 2 | 3 2 2 1 | 17 28 | (-) 1556 | -0.005374 |
| 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | -0.003896 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003384 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003450 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.004833 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (-) 1514 | -0.003442 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004321 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.005512 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.004059 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.007784 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.009938 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004295 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004376 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.007715 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009376 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004598 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006329 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.005207 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.005326 |
| 1 2 5 2 | 5 1 1 1 | 49 27 | (-) 1531 | 0.003354 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.014056 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003575 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.004833 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (-) 1946 | -0.003442 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004321 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.005512 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.004059 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.007784 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.009938 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007715 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009376 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004598 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006329 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.005207 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.005326 |
| 5 3 1 3 | 11 2 2 1 | 25 35 | (-) 1963 | 0.003354 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004295 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004376 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.011558 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.011512 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007080 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004098 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.006243 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003938 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003384 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.014056 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.006746 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003575 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003450 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.010872 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.005386 |
| 1 3 5 3 | 6 2 1 1 | 50 35 | (-) 1988 | -0.005374 |
| 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | -0.003896 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004216 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003191 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005643 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.005643 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003410 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008134 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.004575 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.008134 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.004575 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003191 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004820 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005608 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (+) 3831 | -0.005603 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.004583 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.008021 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.003742 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003403 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003234 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003177 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006645 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003804 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.006645 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003804 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006410 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003490 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004216 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.008134 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.004575 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003191 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005643 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.003410 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.003191 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008134 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.004575 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004820 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.005608 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.005643 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.006645 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003804 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.006410 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.008021 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.003742 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003177 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006645 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.003804 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (+) 5465 | -0.005603 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.004583 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003403 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003234 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003490 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004321 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004321 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.011558 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007080 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004098 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.003132
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6189083501 16.8413529052
2 0.7042942455 19.1648213123
3 0.9979033732 27.1543320938
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.323269138804747
@@ 6 2 -107.237883243358354
@@ 6 3 -106.944274115652306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6083 %
Double Excitation Contribution : 3.3917 %
||T1||/||T2|| : 5.3370
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 | | 0.948748 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.059309 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.043854 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.044500 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.046208 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.049911 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.044377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9487 %
Double Excitation Contribution : 3.0513 %
||T1||/||T2|| : 5.6368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.968211 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.043945 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.046409 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.046309 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.044430 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.059993 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.036708 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.052553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3848 %
Double Excitation Contribution : 3.6152 %
||T1||/||T2|| : 5.1634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.972901 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.062786 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055088 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.072095 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.048775 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.055144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196351
Printed all double excitations greater than 0.038028
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5684954164 15.4695471986
2 0.6973282335 18.9752664827
3 0.9875379572 26.8722747766
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.373682072449299
@@ 6 2 -107.244849255382292
@@ 6 3 -106.954639531650898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1806 %
Double Excitation Contribution (+/-): 0.2207 % / 0.5987 %
||T1||/||T2|| : 11.0019
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 | | 0.952893 |
| 6 1 | 2 2 | 10 | | -0.256051 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.021313 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.021586 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.019800 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.020696 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.018542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1176 %
Double Excitation Contribution (+/-): 0.2203 % / 0.6620 %
||T1||/||T2|| : 10.5987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.984182 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022088 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.023076 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.023156 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.022249 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.027093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8146 %
Double Excitation Contribution (+/-): 0.3569 % / 0.8285 %
||T1||/||T2|| : 9.1302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.964864 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.031701 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027043 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.027469 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (+) 3044 | 0.022207 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.024112 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.027094 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.025348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021775
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6189083501 16.8413529052
2 0.7042942455 19.1648213123
3 0.9979033732 27.1543320938
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.323269138804761
@@ 7 2 -107.237883243358354
@@ 7 3 -106.944274115652362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6083 %
Double Excitation Contribution : 3.3917 %
||T1||/||T2|| : 5.3370
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 | | 0.948748 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.044500 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.046208 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.059309 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.043854 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.049911 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.044377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.196579
Printed all double excitations greater than 0.036833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9487 %
Double Excitation Contribution : 3.0513 %
||T1||/||T2|| : 5.6368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.968211 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.044430 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.046309 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.059993 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.046409 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.043945 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.036708 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.052553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196925
Printed all double excitations greater than 0.034936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3848 %
Double Excitation Contribution : 3.6152 %
||T1||/||T2|| : 5.1634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.972901 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.048775 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.055144 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055088 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.062786 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.072095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196351
Printed all double excitations greater than 0.038028
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5684954164 15.4695471986
2 0.6973282335 18.9752664827
3 0.9875379572 26.8722747766
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.373682072449299
@@ 7 2 -107.244849255382292
@@ 7 3 -106.954639531650926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1806 %
Double Excitation Contribution (+/-): 0.2207 % / 0.5987 %
||T1||/||T2|| : 11.0019
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 | | 0.952893 |
| 7 1 | 2 2 | 10 | | -0.256051 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.021586 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.019800 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.021313 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.020696 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.018542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1176 %
Double Excitation Contribution (+/-): 0.2203 % / 0.6620 %
||T1||/||T2|| : 10.5987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.984182 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.022249 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.023156 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.023076 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022088 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.027093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8146 %
Double Excitation Contribution (+/-): 0.3569 % / 0.8285 %
||T1||/||T2|| : 9.1302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.964864 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 7 13 1 2 | 40 26 | (+) 4126 | 0.022207 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.024112 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.027094 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.025348 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027043 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.031701 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.027469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.021775
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8370497790 22.7772831396
2 0.8424854163 22.9251943532
3 1.2241331788 33.3103582536
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.105127709883931
@@ 8 2 -107.099692072635833
@@ 8 3 -106.718044310058943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7814 %
Double Excitation Contribution : 2.2186 %
||T1||/||T2|| : 6.6387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.674636 |
| 7 2 | 1 1 | 7 | | -0.674636 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.033199 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.033199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4964 %
Double Excitation Contribution : 2.5036 %
||T1||/||T2|| : 6.2404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.678005 |
| 7 2 | 1 1 | 7 | | 0.678005 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.033910 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.033910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197481
Printed all double excitations greater than 0.031645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2362 %
Double Excitation Contribution : 2.7638 %
||T1||/||T2|| : 5.9315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.982338 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.043322 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.042722 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.043322 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.042722 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.046278 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.034660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.033249
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8078685131 21.9832205015
2 0.8373722028 22.7860567366
3 1.2026405352 32.7255136699
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.134308975784279
@@ 8 2 -107.104805286116388
@@ 8 3 -106.739536953696245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3556 %
Double Excitation Contribution (+/-): 0.1807 % / 0.4637 %
||T1||/||T2|| : 12.4175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.669361 |
| 6 3 | 2 1 | 16 | | -0.210455 |
| 7 2 | 1 1 | 7 | | 0.669361 |
| 7 2 | 2 1 | 8 | | -0.210455 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004408 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003361 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004320 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003761 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004545 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003983 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004545 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003761 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004408 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010592 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004320 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006603 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003361 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004315 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008105 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.004664 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003991 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003360 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006017 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004443 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004941 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005997 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005333 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.009105 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.003215 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003258 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.006267 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003221 |
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.003773 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005855 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.004761 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003648 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004315 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005333 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003991 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003360 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006017 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004443 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008105 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004664 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004941 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005997 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.003773 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.009105 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.003215 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003258 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005855 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.004761 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.006267 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003221 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003648 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004842 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.003806 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004047 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004253 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005619 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004303 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015494 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005295 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005635 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.008695 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.009855 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.007749 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.010204 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.013107 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004214 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006039 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003229 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.003701 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003721 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004891 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006466 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005268 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.005873 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.003379 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.010783 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.005473 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.003917 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.005931 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004174 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004079 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005488 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004554 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004174 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004842 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.003806 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004047 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004253 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005619 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004303 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010592 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.013107 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004214 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006603 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006039 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003229 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.008695 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.009855 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.007749 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.010204 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003721 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015494 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005295 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005635 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.010783 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004891 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.006466 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005268 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.005873 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.003379 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.005473 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003917 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.005931 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004079 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005488 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004554 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.003701 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1843 %
Double Excitation Contribution (+/-): 0.2182 % / 0.5975 %
||T1||/||T2|| : 11.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.679353 |
| 7 2 | 1 1 | 7 | | 0.679353 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | 0.004255 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | 0.004336 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.003820 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.004810 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | 0.004674 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | 0.004010 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004121 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004774 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.004047 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004680 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004774 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.004121 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004255 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | -0.004336 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | -0.003820 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010979 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004674 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007264 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | 0.004810 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | -0.004010 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | -0.004447 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | 0.006304 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | -0.004587 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.015305 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | -0.006998 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006858 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006304 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.004587 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005184 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.004415 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | -0.010332 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.010036 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | 0.005184 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.007345 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.009504 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005543 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005927 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.004886 |
| 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | 0.004317 |
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | -0.005543 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003877 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004447 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.015305 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006998 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.006858 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006304 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004587 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.006304 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.004587 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.010036 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007345 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | 0.004415 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.004317 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005543 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.009504 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.005927 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | 0.004886 |
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | 0.005543 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | -0.003877 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005098 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.003988 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004255 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004336 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005880 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004499 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016289 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005484 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005897 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009235 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.010622 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.008106 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.010781 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014308 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005347 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006431 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.004572 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003820 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005027 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.006695 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005528 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006208 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.011517 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.005900 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.004010 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006123 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004461 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004444 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005814 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004937 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.004461 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.005098 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | -0.003988 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004255 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004336 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005880 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004499 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.010979 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.014308 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | -0.005347 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | 0.007264 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | -0.006431 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.009235 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.010622 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.008106 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.010781 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.003820 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.016289 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | -0.005484 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | -0.005897 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.011517 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005027 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.006695 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.005528 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.006208 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.005900 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.004010 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006123 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004444 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005814 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004937 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | 0.004047 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.004572 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.004680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.003613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2299 %
Double Excitation Contribution (+/-): 0.1808 % / 0.5893 %
||T1||/||T2|| : 11.3516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.978681 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.020979 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.020661 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.020979 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.020661 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.019068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199228
Printed all double excitations greater than 0.017551
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -107.9421774888983947
Iter. 1: Coupled cluster CCSD energy : -107.9496718210988462
Iter. 2: Coupled cluster CCSD energy : -107.9536071579679941
Iter. 3: Coupled cluster CCSD energy : -107.9535406406362483
Iter. 4: Coupled cluster CCSD energy : -107.9535569446706802
Iter. 5: Coupled cluster CCSD energy : -107.9535613831503156
Iter. 6: Coupled cluster CCSD energy : -107.9535611999866660
Iter. 7: Coupled cluster CCSD energy : -107.9535613774232985
Iter. 8: Coupled cluster CCSD energy : -107.9535613680077546
CCSD energy converged to within 0.10D-07 is -107.953561368008
Final 2-norm of the CC vector function: 1.12855938D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.6387066253
Total RSTAR energy: -107.9421774889
Total CCSD energy: -107.9535613680
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7290136759 19.8374712293
2 0.7466662257 20.3178215428
3 0.8187254701 22.2786533292
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.224547692103599
@@ 1 2 -107.206895142357467
@@ 1 3 -107.134835897913817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5935 %
Double Excitation Contribution : 4.4065 %
||T1||/||T2|| : 4.6577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.587076 |
| 1 1 | 2 2 | 15 | | 0.310661 |
| 5 5 | 1 1 | 41 | | 0.710917 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.042383 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.046213 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.043620 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.043620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195544
Printed all double excitations greater than 0.041983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9415 %
Double Excitation Contribution : 4.0585 %
||T1||/||T2|| : 4.8621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.771371 |
| 5 5 | 1 1 | 41 | | 0.566935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.049478 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.079259 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.048008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195900
Printed all double excitations greater than 0.040291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1567 %
Double Excitation Contribution : 4.8433 %
||T1||/||T2|| : 4.4325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.905538 |
| 5 5 | 1 1 | 41 | | -0.301969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.076091 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045629 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.044721 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.054958 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.051660 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.054958 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.051660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195097
Printed all double excitations greater than 0.044015
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6426060157 17.4861991889
2 0.7143441904 19.4382942237
3 0.8066334583 21.9496129502
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.310955352306607
@@ 1 2 -107.239217177587406
@@ 1 3 -107.146927909716638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3076 %
Double Excitation Contribution (+/-): 0.2004 % / 0.4920 %
||T1||/||T2|| : 11.9759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.702692 |
| 1 1 | 2 2 | 15 | | 0.212033 |
| 5 5 | 1 1 | 41 | | 0.650831 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.016678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6140 %
Double Excitation Contribution (+/-): 0.3127 % / 1.0734 %
||T1||/||T2|| : 8.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.665387 |
| 1 1 | 2 2 | 15 | | -0.431118 |
| 5 5 | 1 1 | 41 | | -0.588811 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.033080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4173 %
Double Excitation Contribution (+/-): 0.3490 % / 1.2337 %
||T1||/||T2|| : 7.8855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.865314 |
| 5 5 | 1 1 | 41 | | -0.442444 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.038316 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.026828 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | (-) 4308 | 0.025374 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.026828 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | (-) 4316 | 0.025374 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.026196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025161
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6365232644 17.3206791073
2 0.7205702617 19.6077142415
3 0.9466454997 25.7595344040
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.317038103565750
@@ 2 2 -107.232991106304979
@@ 2 3 -107.006915868268237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6035 %
Double Excitation Contribution : 4.3965 %
||T1||/||T2|| : 4.6632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.963608 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.050250 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.078507 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056507 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.052677 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.050431 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195554
Printed all double excitations greater than 0.041936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5356 %
Double Excitation Contribution : 4.4644 %
||T1||/||T2|| : 4.6260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.972113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.086273 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.048278 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.043131 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.050829 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.050443 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.051974 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195485
Printed all double excitations greater than 0.042258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9529 %
Double Excitation Contribution : 4.0471 %
||T1||/||T2|| : 4.8692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.971083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.051469 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.064479 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048196 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.047910 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045249 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.042092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195911
Printed all double excitations greater than 0.040235
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5479126430 14.9094614420
2 0.7040754820 19.1588684546
3 0.9322919568 25.3689546310
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.405648725015055
@@ 2 2 -107.249485885968667
@@ 2 3 -107.021269411256796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1058 %
Double Excitation Contribution (+/-): 0.1576 % / 0.7366 %
||T1||/||T2|| : 10.5277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.954749 |
| 6 5 | 2 1 | 32 | | -0.255440 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.019117 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021606 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.025222 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024484 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.024673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7325 %
Double Excitation Contribution (+/-): 0.2675 % / 1.0000 %
||T1||/||T2|| : 8.8260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.980204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.025976 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.024676 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.026452 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026598 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.025080 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026218 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.025264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7439 %
Double Excitation Contribution (+/-): 0.3052 % / 0.9510 %
||T1||/||T2|| : 8.8663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.970495 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.025744 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.024382 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.024493 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.027297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022415
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6365232644 17.3206791073
2 0.7205702617 19.6077142415
3 0.9466454997 25.7595344040
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.317038103565764
@@ 3 2 -107.232991106304965
@@ 3 3 -107.006915868268209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6035 %
Double Excitation Contribution : 4.3965 %
||T1||/||T2|| : 4.6632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.963608 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.050250 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.052677 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.050431 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.078507 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056507 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195554
Printed all double excitations greater than 0.041936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5356 %
Double Excitation Contribution : 4.4644 %
||T1||/||T2|| : 4.6260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.972113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.086273 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.048278 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.043131 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.051974 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.050596 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.050829 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.050443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195485
Printed all double excitations greater than 0.042258
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9529 %
Double Excitation Contribution : 4.0471 %
||T1||/||T2|| : 4.8692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.971083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.064479 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.047910 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.051469 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048196 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045249 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.042092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195911
Printed all double excitations greater than 0.040235
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5479126430 14.9094614420
2 0.7040754820 19.1588684546
3 0.9322919568 25.3689546310
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.405648725015055
@@ 3 2 -107.249485885968667
@@ 3 3 -107.021269411256782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1058 %
Double Excitation Contribution (+/-): 0.1576 % / 0.7366 %
||T1||/||T2|| : 10.5277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.954749 |
| 7 5 | 2 1 | 32 | | -0.255440 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.019117 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.025222 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024484 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021606 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.024673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7325 %
Double Excitation Contribution (+/-): 0.2675 % / 1.0000 %
||T1||/||T2|| : 8.8260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.980204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.025976 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.024676 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.026452 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.026218 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.025264 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026598 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.025080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7439 %
Double Excitation Contribution (+/-): 0.3052 % / 0.9510 %
||T1||/||T2|| : 8.8663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.970495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.025744 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.024493 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.024382 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.027297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022415
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9516756232 25.8964110272
2 0.9546795399 25.9781517579
3 1.2083710640 32.8814492897
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.001885744770448
@@ 4 2 -106.998881828096884
@@ 4 3 -106.745190304043632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2144 %
Double Excitation Contribution : 3.7856 %
||T1||/||T2|| : 5.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.692229 |
| 3 2 | 1 1 | 7 | | 0.692229 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044376 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041245 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.039224 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.039224 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041245 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1689 %
Double Excitation Contribution : 3.8311 %
||T1||/||T2|| : 5.0102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.692107 |
| 3 2 | 1 1 | 7 | | 0.692107 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.010175 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.010175 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | -0.017363 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | 0.016246 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | -0.012312 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | 0.012246 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.017363 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | -0.012246 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.012312 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.019812 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | -0.019402 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.030850 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | -0.022447 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.017363 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.012312 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | 0.012246 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.016246 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | -0.017363 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | -0.012312 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | 0.012246 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | 0.012223 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.012223 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.012223 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.012223 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.025203 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.011808 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.019812 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.030850 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | 0.019402 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | 0.022447 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | 0.025203 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | -0.011808 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010720 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | -0.010801 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | 0.008879 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | -0.010720 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | 1772 | 0.008916 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.037970 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | -0.012603 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010720 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | 0.010801 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.011063 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | 1797 | -0.012719 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.037970 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.038613 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.022900 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | -0.010801 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | 1785 | -0.010686 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | -0.016645 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | -0.014831 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.036743 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.020316 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.009658 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.014526 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.038613 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.022900 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | -0.010801 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | 2163 | 0.010686 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.011063 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | 2182 | 0.012719 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.008879 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.016645 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.036743 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.020316 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | 0.009658 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.014526 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | 0.012603 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | -0.010720 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | 2150 | -0.008916 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.037970 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | 0.014831 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.037970 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.009658 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.009658 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.008606 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.008509 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | 0.009699 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.029050 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | 0.023006 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.008606 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010818 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.008509 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | -0.009699 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.029050 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | -0.023006 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | 0.010818 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.014067 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.014067 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.009760 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.007866 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.009394 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.009760 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.009394 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.009760 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.007866 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.009760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.007829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.9628 %
Double Excitation Contribution : 44.0372 %
||T1||/||T2|| : 1.1273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.746178 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.408724 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.402173 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.147913 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.147913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.149617
Printed all double excitations greater than 0.132721
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9377329127 25.5170105728
2 0.9562685957 26.0213921658
3 1.2130943353 33.0099760396
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.015828455343382
@@ 4 2 -106.997292772298707
@@ 4 3 -106.740467032750701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8958 %
Double Excitation Contribution (+/-): 0.2362 % / 0.8680 %
||T1||/||T2|| : 9.4638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.700810 |
| 3 2 | 1 1 | 7 | | 0.700810 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004812 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004812 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007125 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.004945 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.004778 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.004984 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004946 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008858 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006139 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006173 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005315 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009307 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.004893 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009431 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.013866 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.010474 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004946 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008858 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006173 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006139 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.004945 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.004778 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007125 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.004984 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006190 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.007575 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006190 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.009296 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.012717 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.005535 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.005953 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005315 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009307 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.013866 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.004893 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009431 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.010474 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.009296 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.012717 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.005953 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005535 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004828 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.004571 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005534 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006341 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004575 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.017578 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005327 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006516 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006022 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006762 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.015810 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011447 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.020214 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010558 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.011567 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005498 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005368 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006768 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008547 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008102 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007306 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.013280 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.018847 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007169 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010586 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.004851 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007278 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.011447 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.020214 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.010558 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.011567 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005498 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005368 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006022 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.006762 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004828 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.006768 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008547 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.013280 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.018847 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.007169 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.010586 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004851 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007278 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005327 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006516 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.004571 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005534 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006341 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004575 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.015810 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007306 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.017578 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008102 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004396 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004237 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004700 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.014206 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.011164 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004396 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004237 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004700 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.014206 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011164 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006777 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006777 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.004750 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005008 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.004986 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.004750 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005008 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.004986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.004203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7975 %
Double Excitation Contribution (+/-): 0.2436 % / 0.9589 %
||T1||/||T2|| : 9.0643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.701526 |
| 3 2 | 1 1 | 7 | | 0.701526 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008202 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005083 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005175 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005175 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007359 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.005180 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005017 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005135 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007359 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005135 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006069 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010244 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005067 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009862 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.015193 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011200 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007359 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005135 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005180 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005017 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007359 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005135 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.004759 |
| 4 1 2 2 | 3 6 1 1 | 17 20 | (-) 739 | -0.004575 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.004643 |
| 1 1 3 2 | 11 1 1 1 | 28 15 | (-) 560 | 0.004575 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.010101 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.013523 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005984 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006082 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006069 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.010244 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.015193 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005067 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.009862 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.011200 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.010101 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.013523 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006082 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005984 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005484 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005555 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005185 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.004657 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005484 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006444 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004550 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020708 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005257 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006444 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005484 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005555 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006128 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.006916 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.017308 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.011081 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.020277 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010315 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.011457 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005555 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005429 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006677 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008463 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009204 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007156 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.013016 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.018833 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007028 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.010550 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.004931 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007365 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.011081 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.020277 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010315 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011457 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.005555 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | -0.005429 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006128 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.006916 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005185 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006677 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.008463 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.013016 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.018833 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007028 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.010550 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.004931 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007365 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005257 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.006444 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004657 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005484 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006444 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | 0.004550 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.017308 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007156 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020708 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009204 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.004931 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.004931 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004530 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | 0.004541 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.014160 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.011427 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.004530 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004541 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.014160 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.011427 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007029 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007029 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005511 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005255 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006451 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.005511 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.005255 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.006451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.004386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7445 %
Double Excitation Contribution (+/-): 0.2168 % / 1.0387 %
||T1||/||T2|| : 8.8684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.988366 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.022989 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.026900 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.025194 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.026900 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.025194 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.026382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198741
Printed all double excitations greater than 0.022410
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6982458120 19.0002350643
2 0.7301716508 19.8689813298
3 0.8049237908 21.9030905306
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.255315555972842
@@ 5 2 -107.223389717183125
@@ 5 3 -107.148637577229593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5423 %
Double Excitation Contribution : 4.4577 %
||T1||/||T2|| : 4.6296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.893587 |
| 5 1 | 1 2 | 15 | | 0.314472 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.046476 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.042522 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.042522 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.051901 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.097435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195492
Printed all double excitations greater than 0.042226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1889 %
Double Excitation Contribution : 4.8111 %
||T1||/||T2|| : 4.4481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.296154 |
| 1 5 | 2 1 | 46 | | 0.487074 |
| 5 1 | 1 2 | 15 | | 0.789014 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.050086 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.057448 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.079209 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.049342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195130
Printed all double excitations greater than 0.043868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1076 %
Double Excitation Contribution : 4.8924 %
||T1||/||T2|| : 4.4091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.842301 |
| 5 1 | 1 2 | 15 | | -0.450119 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.048145 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.053032 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.053032 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.048145 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.083870 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.050839 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.048794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044237
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6383548172 17.3705181939
2 0.7138532026 19.4249337661
3 0.7733835527 21.0448369945
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.315206550779308
@@ 5 2 -107.239708165385863
@@ 5 3 -107.180177815297938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3070 %
Double Excitation Contribution (+/-): 0.1376 % / 0.5554 %
||T1||/||T2|| : 11.9708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.809421 |
| 5 1 | 1 2 | 15 | | 0.516240 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003479 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.007879 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.005892 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004594 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006783 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003566 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005266 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008090 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004463 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007860 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010168 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004326 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004202 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010168 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004326 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.008882 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.008560 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | 0.003357 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004861 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006316 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006719 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005400 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008614 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015511 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008808 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.016453 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.003457 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004498 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005400 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008614 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015511 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006316 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008808 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.016453 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.003457 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004498 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006719 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004861 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012579 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003495 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004470 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012579 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003495 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004470 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.006733 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.012316 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009505 |
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.003397 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004327 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006300 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.008815 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.004948 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006893 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004392 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.007437 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003660 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007515 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.005284 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.007164 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.003472 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.003868 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004233 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.011233 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009040 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010251 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.003964 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007845 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006951 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.005892 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.010271 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.006438 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007003 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.008879 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005055 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005131 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004074 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004815 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005892 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.003868 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.011233 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004233 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003472 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009040 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010251 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.003964 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007845 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006951 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.010271 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.006438 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007003 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.005892 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.008879 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005055 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005131 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004074 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004815 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005892 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.004815 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.004815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.003330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7413 %
Double Excitation Contribution (+/-): 0.2312 % / 1.0276 %
||T1||/||T2|| : 8.8569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.533110 |
| 1 5 | 2 1 | 46 | | 0.553386 |
| 5 1 | 1 2 | 15 | | 0.624311 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.026034 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198737
Printed all double excitations greater than 0.022439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2734 %
Double Excitation Contribution (+/-): 0.1878 % / 0.5388 %
||T1||/||T2|| : 11.6888
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 | 29 | | -0.657728 |
| 6 2 | 2 1 | 30 | | 0.236188 |
| 7 3 | 1 1 | 37 | | -0.657728 |
| 7 3 | 2 1 | 38 | | 0.236188 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.006243 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010543 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005482 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.011828 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.005278 |
| 5 2 1 2 | 3 2 2 1 | 17 28 | (-) 1556 | -0.006543 |
| 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | -0.003914 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003925 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004209 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.004801 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003676 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.007013 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.010455 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004514 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004448 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.007588 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.009828 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004687 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.006693 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.004858 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.005622 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013791 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003445 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003925 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004209 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.004801 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.003676 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.007013 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.010455 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.007588 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.009828 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004687 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.006693 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.004858 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.005622 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004514 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004448 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.010821 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.010543 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007310 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003511 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005482 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004472 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.013791 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.006243 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003445 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.011828 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.005278 |
| 1 3 5 3 | 6 2 1 1 | 50 35 | (-) 1988 | -0.006543 |
| 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | -0.003914 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004031 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004445 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.007887 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.007887 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005460 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.004623 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004172 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009209 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.005306 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009209 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.005306 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004445 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005437 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.007348 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003430 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003560 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004506 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.004623 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (+) 3831 | -0.005796 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.005993 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.007554 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006657 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006215 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003543 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008339 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.005148 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003856 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008339 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005148 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006229 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005018 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004031 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009209 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.005306 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004445 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003560 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007887 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.005460 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.004623 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004172 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004445 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009209 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.005306 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.005437 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.007348 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.003430 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.007887 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.004623 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004506 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008339 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005148 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.006229 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.007554 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006657 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003543 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008339 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.005148 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (+) 5465 | -0.005796 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.005993 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003856 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006215 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005018 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004209 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004209 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.010821 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007310 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003511 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.003410
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6160619700 16.7638989624
2 0.7017583740 19.0958167370
3 0.9950166433 27.0757801759
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.337499398024320
@@ 6 2 -107.251802994023549
@@ 6 3 -106.958544724715566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5191 %
Double Excitation Contribution : 4.4809 %
||T1||/||T2|| : 4.6170
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 | | 0.940203 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.074302 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.047440 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.048606 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.054470 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.059272 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.048276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9038 %
Double Excitation Contribution : 4.0962 %
||T1||/||T2|| : 4.8387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.960370 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.048297 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.050216 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.049645 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.048687 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.060722 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.046971 |
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | 0.043416 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.061386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3796 %
Double Excitation Contribution : 4.6204 %
||T1||/||T2|| : 4.5435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.965454 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048204 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.056302 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.047205 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.079297 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.045569 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.050143 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.055663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195325
Printed all double excitations greater than 0.042990
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5667394467 15.4217648313
2 0.6941549616 18.8889173613
3 0.9851732380 26.8079274916
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.386821921300935
@@ 6 2 -107.259406406409624
@@ 6 3 -106.968388130043053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0137 %
Double Excitation Contribution (+/-): 0.1970 % / 0.7893 %
||T1||/||T2|| : 10.0194
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 | | 0.950480 |
| 6 1 | 2 2 | 10 | | -0.259319 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025013 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.026106 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021614 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023923 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.021933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8652 %
Double Excitation Contribution (+/-): 0.1782 % / 0.9567 %
||T1||/||T2|| : 9.3338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.982218 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.024693 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.025466 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025916 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.024763 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.037330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6285 %
Double Excitation Contribution (+/-): 0.3019 % / 1.0695 %
||T1||/||T2|| : 8.4803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.964253 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.028679 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.023712 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.029532 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.028806 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.026103 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.028710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023422
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6160619700 16.7638989624
2 0.7017583740 19.0958167370
3 0.9950166433 27.0757801759
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.337499398024320
@@ 7 2 -107.251802994023549
@@ 7 3 -106.958544724715566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5191 %
Double Excitation Contribution : 4.4809 %
||T1||/||T2|| : 4.6170
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 | | 0.940203 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.048606 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.054470 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.074302 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.047440 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.059272 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.048276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.195468
Printed all double excitations greater than 0.042336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9038 %
Double Excitation Contribution : 4.0962 %
||T1||/||T2|| : 4.8387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.960370 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.048687 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.049645 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.060722 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.050216 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.048297 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.046971 |
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | 0.043416 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.061386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3796 %
Double Excitation Contribution : 4.6204 %
||T1||/||T2|| : 4.5435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.965454 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.048204 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.045569 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.050143 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.055663 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.047205 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.056302 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.079297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195325
Printed all double excitations greater than 0.042990
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5667394467 15.4217648313
2 0.6941549616 18.8889173613
3 0.9851732380 26.8079274916
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.386821921300935
@@ 7 2 -107.259406406409610
@@ 7 3 -106.968388130043053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0137 %
Double Excitation Contribution (+/-): 0.1970 % / 0.7893 %
||T1||/||T2|| : 10.0194
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 | | 0.950480 |
| 7 1 | 2 2 | 10 | | -0.259319 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.026106 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021614 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025013 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023923 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.021933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8652 %
Double Excitation Contribution (+/-): 0.1782 % / 0.9567 %
||T1||/||T2|| : 9.3338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.982218 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.024763 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025916 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.025466 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.024693 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.037330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6285 %
Double Excitation Contribution (+/-): 0.3019 % / 1.0695 %
||T1||/||T2|| : 8.4803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.964253 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.028806 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.026103 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.028710 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.023712 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.028679 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.029532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023422
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8336551709 22.6849111534
2 0.8363508204 22.7582635096
3 1.2158091970 33.0838511864
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.119906197129595
@@ 8 2 -107.117210547558443
@@ 8 3 -106.737752170978581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2504 %
Double Excitation Contribution : 2.7496 %
||T1||/||T2|| : 5.9472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.671771 |
| 7 2 | 1 1 | 7 | | -0.671771 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.010626 |
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | -0.007168 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.011849 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.008557 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.006822 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.012264 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.008557 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.011415 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007833 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.010456 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.010456 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007833 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.010626 |
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | 0.007168 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.011849 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.006822 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.012264 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.008557 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.008557 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.011415 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | -0.008264 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006808 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | 0.006665 |
| 6 3 1 1 | 2 1 2 1 | 10 1 | 1321 | 0.006793 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.007077 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.018478 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | -0.011009 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.007684 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007603 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.015892 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | -0.013079 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | -0.007774 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | 0.013118 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.018478 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.011009 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.007684 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.010651 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.016059 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | 0.007323 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.015892 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | -0.007774 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.008147 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.016823 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.009506 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | 2048 | -0.008295 |
| 5 1 2 3 | 6 2 1 1 | 22 19 | 2053 | -0.008295 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | 2026 | -0.016823 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | 2027 | 0.009506 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011518 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | 0.008264 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006808 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | -0.006665 |
| 7 2 1 1 | 2 1 2 1 | 10 1 | 2841 | -0.006793 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.007077 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.007684 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.015892 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.015892 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | 0.013079 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | 0.007774 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | -0.013118 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.018478 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.011009 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.018478 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | 0.011009 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.010651 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.016059 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.007684 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | -0.007323 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007603 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | -0.007774 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | 3684 | -0.008295 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.008147 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | 3660 | -0.016823 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | 3661 | 0.009506 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | 3695 | 0.008295 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.016823 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.009506 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011518 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.010626 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | -0.007619 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | -0.007168 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.032093 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.015020 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | 0.010665 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.008557 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007175 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.021213 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.022719 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.024353 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.009389 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | 0.011116 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.008557 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.006977 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011849 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.014386 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.012728 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | 4694 | -0.006928 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.024864 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.011462 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011415 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014670 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | 0.008759 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.011724 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008859 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.006961 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | -0.008759 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.010626 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | 0.007619 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | -0.007168 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.024353 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.009389 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | -0.011116 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.008557 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.021213 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.022719 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011849 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.032093 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.015020 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | -0.010665 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.008557 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007175 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.024864 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.014386 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.012728 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | 5126 | 0.006928 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.011462 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.011415 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014670 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.011724 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008859 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.006961 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.006977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.006633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3069 %
Double Excitation Contribution : 3.6931 %
||T1||/||T2|| : 5.1066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.672618 |
| 7 2 | 1 1 | 7 | | 0.672618 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.055666 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.055666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.196272
Printed all double excitations greater than 0.038435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9718 %
Double Excitation Contribution : 5.0282 %
||T1||/||T2|| : 4.3460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.970311 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.050026 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.047851 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.050026 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.047851 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.054062 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.049276 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.049276 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.049205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194907
Printed all double excitations greater than 0.044847
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8045468455 21.8928333276
2 0.8303586784 22.5952090293
3 1.1840198024 32.2188177541
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.149014522516808
@@ 8 2 -107.123202689635050
@@ 8 3 -106.769541565651537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2543 %
Double Excitation Contribution (+/-): 0.1597 % / 0.5860 %
||T1||/||T2|| : 11.5367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.667906 |
| 6 3 | 2 1 | 16 | | -0.214108 |
| 7 2 | 1 1 | 7 | | 0.667906 |
| 7 2 | 2 1 | 8 | | -0.214108 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004177 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004332 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003966 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004841 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003798 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004841 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003966 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004177 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008634 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004332 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005635 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004137 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003543 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009288 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005520 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004214 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.006523 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005235 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006084 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005169 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005544 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007952 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003696 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007663 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.003818 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.008490 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005261 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004868 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003622 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008014 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004534 |
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004276 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.005979 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005924 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | (-) 2065 | 0.003505 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005266 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004137 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003543 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007663 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006523 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.003818 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005235 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006084 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005169 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009288 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005520 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005544 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007952 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004214 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003696 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004276 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.008490 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005261 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003622 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005979 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005924 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | (-) 3699 | 0.003505 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008014 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004534 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004868 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005266 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.003912 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.003953 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005465 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.004899 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.003807 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003543 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.015381 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006119 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005142 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.008014 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.010080 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.007199 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.011011 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.011935 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004654 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005470 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004350 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005924 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.004645 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007041 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004962 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006154 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.011929 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.005523 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005777 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007217 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004209 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004023 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005809 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004222 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003548 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004209 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.003912 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.003953 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005465 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.004899 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.003807 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003543 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008634 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.011935 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004654 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005635 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005470 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004350 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.008014 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.010080 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.007199 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.011011 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005924 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.015381 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006119 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005142 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.011929 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.004645 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007041 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004962 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006154 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.005523 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005777 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007217 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004023 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005809 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004222 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003548 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.003454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8679 %
Double Excitation Contribution (+/-): 0.1941 % / 0.9380 %
||T1||/||T2|| : 9.3452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.676636 |
| 7 2 | 1 1 | 7 | | 0.676636 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.028934 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.028934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7162 %
Double Excitation Contribution (+/-): 0.2232 % / 7.0606 %
||T1||/||T2|| : 3.5678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.951888 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.154106 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.059019 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.154106 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.059019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.192579
Printed all double excitations greater than 0.053977
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -107.9535613680077546
Iter. 1: Coupled cluster CC3 energy : -107.9620359200095265
Iter. 2: Coupled cluster CC3 energy : -107.9621967841692225
Iter. 3: Coupled cluster CC3 energy : -107.9623308610305941
Iter. 4: Coupled cluster CC3 energy : -107.9623365532837482
Iter. 5: Coupled cluster CC3 energy : -107.9623345889627331
Iter. 6: Coupled cluster CC3 energy : -107.9623349619004671
Iter. 7: Coupled cluster CC3 energy : -107.9623349748896288
Iter. 8: Coupled cluster CC3 energy : -107.9623349740173666
CC3 energy converged to within 0.10D-07 is -107.962334974017
Final 2-norm of the CC vector function: 3.27820578D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.6387066253
Total RSTAR energy: -107.9535613680
Total CC3 energy: -107.9623349740
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.818725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7279089828 19.8074109995
2 0.7450815537 20.2747004259
3 0.8169818408 22.2312067637
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.234425991266093
@@ 1 2 -107.217253420300835
@@ 1 3 -107.145353133176769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5165 %
Double Excitation Contribution : 5.4835 %
||T1||/||T2|| : 4.1517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.602040 |
| 1 1 | 2 2 | 15 | | 0.305066 |
| 5 5 | 1 1 | 41 | | 0.693604 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051274 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.052303 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.052303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194439
Printed all double excitations greater than 0.046834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1587 %
Double Excitation Contribution : 4.8413 %
||T1||/||T2|| : 4.4335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.741730 |
| 5 5 | 1 1 | 41 | | 0.595744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.055343 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.090120 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.044467 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.051732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195099
Printed all double excitations greater than 0.044006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9095 %
Double Excitation Contribution : 6.0905 %
||T1||/||T2|| : 3.9267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.900843 |
| 5 5 | 1 1 | 41 | | -0.298723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.088453 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.052811 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.049563 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063783 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.056590 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063783 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.056590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.193814
Printed all double excitations greater than 0.049358
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= 0.816982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.727907 19.807355
2 0.745080 20.274656
3 0.816981 22.231171
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.145354459735699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5165 %
Double Excitation Contribution : 5.4835 %
||T1||/||T2|| : 4.1517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.602064 |
| 1 1 | 2 2 | 15 | | 0.305063 |
| 5 5 | 1 1 | 41 | | 0.693586 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051273 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.052304 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.052304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194439
Printed all double excitations greater than 0.046834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1587 %
Double Excitation Contribution : 4.8413 %
||T1||/||T2|| : 4.4335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.741724 |
| 5 5 | 1 1 | 41 | | 0.595752 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.055342 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.090120 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.044468 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.051732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195099
Printed all double excitations greater than 0.044006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9095 %
Double Excitation Contribution : 6.0905 %
||T1||/||T2|| : 3.9267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.900844 |
| 5 5 | 1 1 | 41 | | -0.298719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.088453 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.052812 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.049563 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.063783 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.056590 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.063783 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.056590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.193814
Printed all double excitations greater than 0.049358
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= 0.745080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.727914 19.807549
2 0.745073 20.274461
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.217262210886986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5415 %
Double Excitation Contribution : 5.4585 %
||T1||/||T2|| : 4.1617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.601895 |
| 1 1 | 2 2 | 15 | | 0.305100 |
| 5 5 | 1 1 | 41 | | 0.693889 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051125 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.052117 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.052117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194465
Printed all double excitations greater than 0.046727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1777 %
Double Excitation Contribution : 4.8223 %
||T1||/||T2|| : 4.4426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.742494 |
| 5 5 | 1 1 | 41 | | 0.595052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.055189 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.089827 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.044305 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.051640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.043919
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.727914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.727917 19.807637
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.234417673728572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5470 %
Double Excitation Contribution : 5.4530 %
||T1||/||T2|| : 4.1639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.601926 |
| 1 1 | 2 2 | 15 | | 0.305110 |
| 5 5 | 1 1 | 41 | | 0.693896 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051089 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.052080 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.052080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046703
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.806633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6424973491 17.4832422211
2 0.7136969829 19.4206828108
3 0.8051313433 21.9087383214
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.319837624886304
@@ 1 2 -107.248637991129712
@@ 1 3 -107.157203630739673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1726 %
Double Excitation Contribution (+/-): 0.2512 % / 0.5762 %
||T1||/||T2|| : 10.9484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.706955 |
| 1 1 | 2 2 | 15 | | 0.210080 |
| 5 5 | 1 1 | 41 | | 0.645767 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.019811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2512 %
Double Excitation Contribution (+/-): 0.3995 % / 1.3493 %
||T1||/||T2|| : 7.4955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.653981 |
| 1 1 | 2 2 | 15 | | -0.429529 |
| 5 5 | 1 1 | 41 | | -0.599923 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.039192 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.027333 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.027333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9727 %
Double Excitation Contribution (+/-): 0.4476 % / 1.5797 %
||T1||/||T2|| : 6.9518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.865687 |
| 5 5 | 1 1 | 41 | | -0.438929 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.044206 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.031278 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.031278 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.029691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028477
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= 0.805131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642496 17.483202
2 0.713693 19.420587
3 0.805127 21.908632
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.157207535485313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1726 %
Double Excitation Contribution (+/-): 0.2512 % / 0.5762 %
||T1||/||T2|| : 10.9484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.706958 |
| 1 1 | 2 2 | 15 | | 0.210078 |
| 5 5 | 1 1 | 41 | | 0.645764 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.019811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2512 %
Double Excitation Contribution (+/-): 0.3995 % / 1.3493 %
||T1||/||T2|| : 7.4955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.653980 |
| 1 1 | 2 2 | 15 | | -0.429524 |
| 5 5 | 1 1 | 41 | | -0.599928 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.039192 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.027333 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.027333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198244
Printed all double excitations greater than 0.026448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9727 %
Double Excitation Contribution (+/-): 0.4476 % / 1.5797 %
||T1||/||T2|| : 6.9518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.865691 |
| 5 5 | 1 1 | 41 | | -0.438923 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.044206 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.031278 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.031278 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.029691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028476
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= 0.713693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642477 17.482681
2 0.713684 19.420321
Converged root to diff. 0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.248651292860927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1758 %
Double Excitation Contribution (+/-): 0.2498 % / 0.5744 %
||T1||/||T2|| : 10.9696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.706897 |
| 1 1 | 2 2 | 15 | | 0.210108 |
| 5 5 | 1 1 | 41 | | 0.645861 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.019734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018157
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2619 %
Double Excitation Contribution (+/-): 0.3969 % / 1.3413 %
||T1||/||T2|| : 7.5188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.654247 |
| 1 1 | 2 2 | 15 | | -0.429468 |
| 5 5 | 1 1 | 41 | | -0.599766 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.038984 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.027232 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.027232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026368
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.642477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642468 17.482439
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.319867152797897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1786 %
Double Excitation Contribution (+/-): 0.2486 % / 0.5728 %
||T1||/||T2|| : 10.9882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.706935 |
| 1 1 | 2 2 | 15 | | 0.210101 |
| 5 5 | 1 1 | 41 | | 0.645848 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.019654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018126
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.946645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6362549871 17.3133789095
2 0.7196149244 19.5817181902
3 0.9433483976 25.6698156901
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.326079986917435
@@ 2 2 -107.242720049650899
@@ 2 3 -107.018986576448185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6924 %
Double Excitation Contribution : 5.3076 %
||T1||/||T2|| : 4.2238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.958819 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.058364 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.090543 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061770 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.061572 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.055472 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.061238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194620
Printed all double excitations greater than 0.046077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4529 %
Double Excitation Contribution : 5.5471 %
||T1||/||T2|| : 4.1264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.966589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.100931 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.055464 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047917 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.058517 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055026 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.060400 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194374
Printed all double excitations greater than 0.047104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9221 %
Double Excitation Contribution : 5.0779 %
||T1||/||T2|| : 4.3235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.966404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.059527 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.073478 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056353 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.056402 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053387 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.050717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045069
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= 0.943348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.636254 17.313358
2 0.719615 19.581718
3 0.943348 25.669802
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.018987079403630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6924 %
Double Excitation Contribution : 5.3076 %
||T1||/||T2|| : 4.2238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.958819 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.058363 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.090543 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061770 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.061572 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.055472 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.061238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194620
Printed all double excitations greater than 0.046077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4540 %
Double Excitation Contribution : 5.5460 %
||T1||/||T2|| : 4.1269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.966596 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.100917 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.055459 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047917 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.058513 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.055021 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.060393 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194375
Printed all double excitations greater than 0.047100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9220 %
Double Excitation Contribution : 5.0780 %
||T1||/||T2|| : 4.3235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.966403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.059527 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.073478 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.056353 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.056402 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053388 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.050717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045069
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= 0.719615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.636277 17.313975
2 0.719611 19.581614
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.242723890913396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7527 %
Double Excitation Contribution : 5.2473 %
||T1||/||T2|| : 4.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.959159 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057719 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.089777 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061533 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.060976 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.055227 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5320 %
Double Excitation Contribution : 5.4680 %
||T1||/||T2|| : 4.1579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.966999 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.099754 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.054865 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047530 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.058018 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.054799 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.059840 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194455
Printed all double excitations greater than 0.046768
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.636277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.636286 17.314225
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.326048903608097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7726 %
Double Excitation Contribution : 5.2274 %
||T1||/||T2|| : 4.2579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.959271 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057505 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.089525 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.061451 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.060786 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.055145 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194702
Printed all double excitations greater than 0.045727
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.932292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5484473228 14.9240108196
2 0.7036992067 19.1486294813
3 0.9296545188 25.2971862924
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.413887651218730
@@ 2 2 -107.258635767335349
@@ 2 3 -107.032680455260774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9412 %
Double Excitation Contribution (+/-): 0.1855 % / 0.8733 %
||T1||/||T2|| : 9.6669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.953699 |
| 6 5 | 2 1 | 32 | | -0.256949 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022142 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023325 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.029174 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026820 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.028162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4242 %
Double Excitation Contribution (+/-): 0.3386 % / 1.2372 %
||T1||/||T2|| : 7.9032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.978804 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030295 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028303 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029374 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030560 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027282 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030318 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3949 %
Double Excitation Contribution (+/-): 0.3976 % / 1.2075 %
||T1||/||T2|| : 7.8295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.969841 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029643 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028553 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.025767 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.028544 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025339
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= 0.929655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548445 14.923941
2 0.703694 19.148486
3 0.929650 25.297073
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.032684610801269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9412 %
Double Excitation Contribution (+/-): 0.1855 % / 0.8733 %
||T1||/||T2|| : 9.6669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.953699 |
| 6 5 | 2 1 | 32 | | -0.256949 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022142 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023325 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.029174 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026820 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.028162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4242 %
Double Excitation Contribution (+/-): 0.3386 % / 1.2372 %
||T1||/||T2|| : 7.9032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.978803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030295 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028303 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029374 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030560 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027282 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030318 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3949 %
Double Excitation Contribution (+/-): 0.3976 % / 1.2075 %
||T1||/||T2|| : 7.8295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.969842 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029643 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028553 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.025767 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.028544 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025339
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= 0.703694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548451 14.924106
2 0.703672 19.147902
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.258662502139771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9515 %
Double Excitation Contribution (+/-): 0.1839 % / 0.8647 %
||T1||/||T2|| : 9.7146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.953793 |
| 6 5 | 2 1 | 32 | | -0.256724 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021886 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023241 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.028936 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026717 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.027918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4460 %
Double Excitation Contribution (+/-): 0.3335 % / 1.2205 %
||T1||/||T2|| : 7.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.978884 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029940 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028004 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029142 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.030304 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.027176 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030049 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024932
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548463 14.924449
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.413871535185891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9579 %
Double Excitation Contribution (+/-): 0.1829 % / 0.8592 %
||T1||/||T2|| : 9.7448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.953858 |
| 6 5 | 2 1 | 32 | | -0.256593 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021740 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.023190 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.028784 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.026648 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.027760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020417
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.946645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6362549871 17.3133789095
2 0.7196149244 19.5817181902
3 0.9433483976 25.6698156901
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.326079986917449
@@ 3 2 -107.242720049650899
@@ 3 3 -107.018986576448157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6924 %
Double Excitation Contribution : 5.3076 %
||T1||/||T2|| : 4.2238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.958819 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.058364 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.061572 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.055472 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.090543 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061770 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.061238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194620
Printed all double excitations greater than 0.046077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4529 %
Double Excitation Contribution : 5.5471 %
||T1||/||T2|| : 4.1264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.966589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.100931 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.055464 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047917 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.060400 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055494 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.058517 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194374
Printed all double excitations greater than 0.047104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9221 %
Double Excitation Contribution : 5.0779 %
||T1||/||T2|| : 4.3235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.966404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.073478 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.056402 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.059527 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056353 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053387 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.050717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045069
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= 0.943348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.636254 17.313358
2 0.719615 19.581718
3 0.943348 25.669802
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.018987079403615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6924 %
Double Excitation Contribution : 5.3076 %
||T1||/||T2|| : 4.2238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.958819 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.058363 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.061572 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.055472 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.090543 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061770 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.061238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194620
Printed all double excitations greater than 0.046077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4540 %
Double Excitation Contribution : 5.5460 %
||T1||/||T2|| : 4.1269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.966596 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.100917 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.055459 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047917 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.060393 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055488 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.058513 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.055021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194375
Printed all double excitations greater than 0.047100
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9220 %
Double Excitation Contribution : 5.0780 %
||T1||/||T2|| : 4.3235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.966403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.073478 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.056402 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.059527 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.056353 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053388 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.050717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045069
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= 0.719615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.636277 17.313975
2 0.719611 19.581614
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.242723890913396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7527 %
Double Excitation Contribution : 5.2473 %
||T1||/||T2|| : 4.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.959159 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057719 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.060976 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.055227 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.089777 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061533 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5320 %
Double Excitation Contribution : 5.4680 %
||T1||/||T2|| : 4.1579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.966999 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.099754 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.054865 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.047530 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.059840 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.055249 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.058018 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.054799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194455
Printed all double excitations greater than 0.046768
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.636277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.636286 17.314225
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.326048903608097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7726 %
Double Excitation Contribution : 5.2274 %
||T1||/||T2|| : 4.2579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.959271 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.057505 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.060786 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.055145 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.089525 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.061451 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194702
Printed all double excitations greater than 0.045727
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.932292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5484473228 14.9240108196
2 0.7036992067 19.1486294813
3 0.9296545188 25.2971862924
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.413887651218730
@@ 3 2 -107.258635767335349
@@ 3 3 -107.032680455260760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9412 %
Double Excitation Contribution (+/-): 0.1855 % / 0.8733 %
||T1||/||T2|| : 9.6669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.953699 |
| 7 5 | 2 1 | 32 | | -0.256949 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022142 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.029174 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026820 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023325 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.028162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4242 %
Double Excitation Contribution (+/-): 0.3386 % / 1.2372 %
||T1||/||T2|| : 7.9032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.978804 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030295 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028303 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029374 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.030318 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027610 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030560 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3949 %
Double Excitation Contribution (+/-): 0.3976 % / 1.2075 %
||T1||/||T2|| : 7.8295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.969841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029643 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.025767 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.028544 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028553 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025339
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= 0.929655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548445 14.923941
2 0.703694 19.148486
3 0.929650 25.297073
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.032684610801255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9412 %
Double Excitation Contribution (+/-): 0.1855 % / 0.8733 %
||T1||/||T2|| : 9.6669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.953699 |
| 7 5 | 2 1 | 32 | | -0.256949 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022142 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.029174 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026820 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023325 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.028162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4242 %
Double Excitation Contribution (+/-): 0.3386 % / 1.2372 %
||T1||/||T2|| : 7.9032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.978803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030295 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028303 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029374 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.030318 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027610 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030560 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3949 %
Double Excitation Contribution (+/-): 0.3976 % / 1.2075 %
||T1||/||T2|| : 7.8295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.969842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029643 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.025767 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.028544 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028553 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.032934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025339
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= 0.703694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548451 14.924106
2 0.703672 19.147902
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.258662502139757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9515 %
Double Excitation Contribution (+/-): 0.1839 % / 0.8647 %
||T1||/||T2|| : 9.7146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.953793 |
| 7 5 | 2 1 | 32 | | -0.256724 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021886 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.028936 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026717 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023241 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.027918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4460 %
Double Excitation Contribution (+/-): 0.3335 % / 1.2205 %
||T1||/||T2|| : 7.9594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.978884 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.029940 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028004 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029142 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.030049 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.027495 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.030304 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.027176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024932
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548463 14.924449
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.413871535185891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9579 %
Double Excitation Contribution (+/-): 0.1829 % / 0.8592 %
||T1||/||T2|| : 9.7448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.953858 |
| 7 5 | 2 1 | 32 | | -0.256593 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021740 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.028784 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.026648 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.023190 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.027760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020417
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.208371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9487910333 25.8179173425
2 0.9518858470 25.9021315067
3 1.1352047107 30.8904915407
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.013543940703087
@@ 4 2 -107.010449127019015
@@ 4 3 -106.827130263284943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2498 %
Double Excitation Contribution : 4.7502 %
||T1||/||T2|| : 4.4779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.688768 |
| 3 2 | 1 1 | 7 | | 0.688768 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049966 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047411 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.046131 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.046131 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047411 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195192
Printed all double excitations greater than 0.043590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1451 %
Double Excitation Contribution : 4.8549 %
||T1||/||T2|| : 4.4269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.688416 |
| 3 2 | 1 1 | 7 | | 0.688416 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045439 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.045439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195085
Printed all double excitations greater than 0.044068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5494 %
Double Excitation Contribution : 93.4506 %
||T1||/||T2|| : 0.2647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.247746 |
| 8 5 | 1 1 | 21 | | -0.061202 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.640916 |
| 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.193974 |
| 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.193974 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.593295 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.194622 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.194622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.051184
Printed all double excitations greater than 0.193340
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.135205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.948828 25.818936
2 0.951923 25.903153
3 1.136963 30.938348
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.136963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.948829 25.818961
2 0.951924 25.903159
3 1.136922 30.937224
Converged root to diff. 0.000041 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.825412861660567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2751 %
Double Excitation Contribution : 4.7249 %
||T1||/||T2|| : 4.4905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.688859 |
| 3 2 | 1 1 | 7 | | 0.688859 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049818 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.047264 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045934 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.045934 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.047264 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1728 %
Double Excitation Contribution : 4.8272 %
||T1||/||T2|| : 4.4403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.688516 |
| 3 2 | 1 1 | 7 | | 0.688516 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045241 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.045241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195113
Printed all double excitations greater than 0.043942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7824 %
Double Excitation Contribution : 93.2176 %
||T1||/||T2|| : 0.2697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.252383 |
| 8 5 | 1 1 | 21 | | -0.061214 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.639985 |
| 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.194258 |
| 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.194258 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.591867 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.194877 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.194877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.052086
Printed all double excitations greater than 0.193099
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= 0.951924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.948929 25.821674
2 0.952018 25.905718
Converged root to diff. -0.000094 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.010317317408862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3351 %
Double Excitation Contribution : 4.6649 %
||T1||/||T2|| : 4.5207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.689075 |
| 3 2 | 1 1 | 7 | | 0.689075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049473 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046918 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045464 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.045464 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046918 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2361 %
Double Excitation Contribution : 4.7639 %
||T1||/||T2|| : 4.4712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.688745 |
| 3 2 | 1 1 | 7 | | 0.688745 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.044794 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.044794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043653
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.948929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.948929 25.821671
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.013405985945070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3351 %
Double Excitation Contribution : 4.6649 %
||T1||/||T2|| : 4.5207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.689075 |
| 3 2 | 1 1 | 7 | | 0.689075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049473 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046918 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045464 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.045464 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046918 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043197
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.213094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9354218393 25.4541230686
2 0.9535182227 25.9465507077
3 1.2120434657 32.9813804256
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.026913134679404
@@ 4 2 -107.008816751367107
@@ 4 3 -106.750291508270365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5840 %
Double Excitation Contribution (+/-): 0.3081 % / 1.1079 %
||T1||/||T2|| : 8.3440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.699757 |
| 3 2 | 1 1 | 7 | | 0.699757 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004990 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004990 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007711 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006216 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005742 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005019 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005362 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009547 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006221 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006570 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006025 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010045 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005180 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009942 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016786 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011932 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005362 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009547 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006570 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006221 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006216 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005742 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007711 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.005019 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006905 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008510 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006905 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011658 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015418 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006448 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.007287 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006025 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010045 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.016786 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.005180 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009942 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011932 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.011658 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.015418 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007287 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006448 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004937 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005366 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005932 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006722 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004803 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020576 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005587 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006748 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006277 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007060 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018438 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013655 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023791 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.013015 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013884 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005959 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005845 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007075 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008923 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008580 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007660 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.016045 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.022039 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008160 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011659 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005159 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007718 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.013655 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023791 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.013015 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.013884 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005959 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005845 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006277 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007060 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004937 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.007075 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008923 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.016045 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.022039 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.008160 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011659 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005159 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007718 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005587 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006748 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005366 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005932 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006722 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004803 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018438 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007660 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020576 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008580 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004775 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004894 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017608 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012988 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004775 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004894 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017608 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012988 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006995 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006995 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005353 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005042 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005588 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005342 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005353 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005588 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005342 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.004760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4496 %
Double Excitation Contribution (+/-): 0.3199 % / 1.2306 %
||T1||/||T2|| : 7.9686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.700291 |
| 3 2 | 1 1 | 7 | | 0.700291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008718 |
| 3 2 1 1 | 1 1 2 1 | 8 1 | (-) 8 | -0.005135 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005978 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (-) 267 | -0.005135 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005391 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005391 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007922 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006546 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.006009 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005156 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007922 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005156 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006795 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011013 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005422 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.010394 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.018530 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.012821 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007922 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005156 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006546 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.006009 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007922 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005156 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.005552 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.005052 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012601 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.016512 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.006963 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.007499 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006795 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011013 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.018530 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005422 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.010394 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.012821 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012601 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016512 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007499 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006963 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005922 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.006067 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005260 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005466 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005922 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006827 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023646 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005526 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006675 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005922 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.006067 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006400 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007243 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020159 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013413 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023958 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012864 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013882 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.006067 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005936 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007002 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008852 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009775 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007513 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015899 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.022131 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008063 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011640 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005251 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007823 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.013413 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.023958 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012864 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.013882 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.006067 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | -0.005936 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006400 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.007243 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005260 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.007002 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.008852 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.015899 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.022131 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.008063 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.011640 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.005251 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007823 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005526 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.006675 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005466 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005922 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006827 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020159 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007513 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023646 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009775 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005251 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005251 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005019 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.018016 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.013513 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005019 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018016 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.013513 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007306 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007306 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006209 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005016 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005876 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006915 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.006209 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.005876 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.006915 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.004981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2493 %
Double Excitation Contribution (+/-): 0.2900 % / 1.4607 %
||T1||/||T2|| : 7.4913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.986020 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.031898 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.031898 |
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.026531 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.030523 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.027220 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.030523 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.027220 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.029109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198242
Printed all double excitations greater than 0.026463
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.212043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.935420 25.454078
2 0.953517 25.946505
3 1.212042 32.981348
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.750292717861043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5840 %
Double Excitation Contribution (+/-): 0.3081 % / 1.1079 %
||T1||/||T2|| : 8.3440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.699757 |
| 3 2 | 1 1 | 7 | | 0.699757 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004990 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004990 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007711 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006216 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005742 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005019 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005362 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009547 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006221 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006570 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006025 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010045 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005180 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009942 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016786 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011932 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005362 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009547 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006570 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006221 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006216 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005742 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007711 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.005019 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006905 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008510 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006905 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011658 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015418 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006448 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.007287 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006025 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010045 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.016786 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.005180 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009942 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011932 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.011658 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.015418 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007287 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006448 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004937 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005366 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005932 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006722 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004803 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020576 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005587 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006748 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006277 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007060 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018438 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013655 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023791 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.013015 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013884 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005959 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005845 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007075 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008923 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008580 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007660 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.016045 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.022039 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008160 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011659 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005159 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007718 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.013655 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023791 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.013015 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.013884 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005959 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005845 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006277 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007060 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004937 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.007075 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008923 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.016045 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.022039 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.008160 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011659 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005159 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007718 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005587 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006748 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005366 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005932 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006722 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004803 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018438 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007660 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020576 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008580 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004775 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004894 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017608 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012988 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004775 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004894 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017608 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012988 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006995 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006995 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005353 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005042 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005588 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005342 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005353 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005588 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005342 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.005042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.004760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4496 %
Double Excitation Contribution (+/-): 0.3199 % / 1.2306 %
||T1||/||T2|| : 7.9686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.700291 |
| 3 2 | 1 1 | 7 | | 0.700291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008718 |
| 3 2 1 1 | 1 1 2 1 | 8 1 | (-) 8 | -0.005135 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005978 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (-) 267 | -0.005135 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005391 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005391 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007922 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006546 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.006009 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005156 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007922 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005156 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006795 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011013 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005422 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.010394 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.018530 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.012821 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007922 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005156 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006546 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.006009 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007922 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005156 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.005552 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.005052 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012601 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.016512 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.006963 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.007499 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006795 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.011013 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.018530 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005422 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.010394 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.012821 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012601 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016512 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007499 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006963 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005922 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.006067 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005260 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005466 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005922 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006827 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023646 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005526 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006675 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005922 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.006067 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006400 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007243 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.020159 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013413 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023958 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012864 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013882 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.006067 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005936 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007002 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008852 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009775 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007513 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015899 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.022131 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008063 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011640 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005251 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007823 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.013413 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.023958 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012864 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.013882 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.006067 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | -0.005936 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006400 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.007243 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005260 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.007002 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.008852 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.015899 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.022131 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.008063 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.011640 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.005251 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007823 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005526 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.006675 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005466 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005922 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006827 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.020159 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007513 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023646 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009775 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005251 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005251 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.005019 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.018016 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.013513 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.005019 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.018016 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.013513 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007306 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007306 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006209 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005016 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005876 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006915 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.006209 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.005876 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.006915 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.004981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2493 %
Double Excitation Contribution (+/-): 0.2900 % / 1.4607 %
||T1||/||T2|| : 7.4913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.986020 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.031898 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.031898 |
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.026531 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.030523 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.027220 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.030523 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.027220 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.029109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198242
Printed all double excitations greater than 0.026463
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= 0.953517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.935512 25.456583
2 0.953655 25.950264
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= 0.953655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.935512 25.456587
2 0.953655 25.950269
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.008680109394760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6124 %
Double Excitation Contribution (+/-): 0.3012 % / 1.0864 %
||T1||/||T2|| : 8.4302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.699855 |
| 3 2 | 1 1 | 7 | | 0.699855 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004979 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004979 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007678 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006096 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005660 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005017 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005339 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009509 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006219 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006545 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005974 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010000 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005164 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009913 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016487 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011812 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005339 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009509 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006545 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006219 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006096 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005660 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007678 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.005017 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006865 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008454 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006865 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011427 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015195 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006394 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.007164 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005974 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010000 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.016487 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.005164 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009913 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011812 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.011427 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.015195 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007164 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006394 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004931 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005311 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005912 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006706 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004794 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020334 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005581 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006744 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006263 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007054 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018219 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013419 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023439 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012784 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013670 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005928 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005819 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007066 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008907 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008564 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007652 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015751 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.021719 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008081 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011578 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005138 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007691 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.013419 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023439 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012784 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.013670 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005928 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005819 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006263 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007054 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004931 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.007066 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008907 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.015751 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.021719 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.008081 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011578 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005138 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007691 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005581 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006744 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005311 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005912 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006706 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004794 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018219 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007652 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020334 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008564 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004756 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004883 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017295 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012854 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004756 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004883 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017295 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012854 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006979 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006979 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005318 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.004993 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005554 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005326 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005318 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005554 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005326 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.004993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.004712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4818 %
Double Excitation Contribution (+/-): 0.3126 % / 1.2056 %
||T1||/||T2|| : 8.0541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.700405 |
| 3 2 | 1 1 | 7 | | 0.700405 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008694 |
| 3 2 1 1 | 1 1 2 1 | 8 1 | (-) 8 | -0.005074 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005908 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (-) 267 | -0.005074 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005374 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.005374 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007892 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006422 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005922 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005155 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007892 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005155 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006743 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010965 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005403 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.010366 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.018180 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.012682 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007892 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005155 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006422 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005922 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.007892 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005155 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.005494 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.005029 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012373 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.016258 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.006904 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.007371 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006743 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.010965 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.018180 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005403 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.010366 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.012682 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012373 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.016258 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007371 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006904 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005899 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.006029 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005257 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005413 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005899 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006812 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.023380 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005520 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006672 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005899 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.006029 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006384 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007233 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.019918 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013161 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023598 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012622 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013659 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.006029 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005909 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.006994 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008837 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009756 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007502 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015596 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.021807 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.007976 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011558 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005229 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007795 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.013161 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.023598 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012622 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.013659 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | 0.006029 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | -0.005909 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006384 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.007233 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005257 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.006994 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.008837 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.015596 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.021807 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.007976 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.011558 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.005229 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007795 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.005520 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.006672 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005413 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.005899 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.006812 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.019918 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007502 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.023380 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009756 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.005229 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.005229 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004990 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.017657 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.013348 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.004990 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017657 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.013348 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007286 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007286 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.006168 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.004964 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005837 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006891 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.006168 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.005837 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.006891 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.198476
Printed all double excitations greater than 0.004929
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.935512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.935517 25.456717
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.026817826644120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6139 %
Double Excitation Contribution (+/-): 0.3008 % / 1.0853 %
||T1||/||T2|| : 8.4348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.699860 |
| 3 2 | 1 1 | 7 | | 0.699860 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004979 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.004979 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007674 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006091 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005656 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005017 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005336 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009505 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.006219 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006543 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005970 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009997 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005164 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.009913 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.016472 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011806 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005336 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009505 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006543 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.006219 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.006091 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | 0.005656 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007674 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | -0.005017 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.006860 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.008448 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.006860 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.011416 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.015184 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | 0.006391 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | -0.007158 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005970 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009997 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.016472 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | -0.005164 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.009913 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.011806 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.011416 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.015184 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.007158 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006391 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.004932 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.005302 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005910 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006702 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.004792 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020319 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.005580 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.006743 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006262 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007054 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018204 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.013409 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023425 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.012774 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.013661 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005926 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | 0.005816 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007065 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.008907 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008559 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007651 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.015741 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.021708 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.008075 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.011572 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.005136 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007690 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.013409 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023425 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.012774 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.013661 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005926 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.005816 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.006262 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.007054 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004932 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.007065 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.008907 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.015741 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.021708 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.008075 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011572 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.005136 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.007690 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005580 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006743 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005302 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005910 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006702 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.004792 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018204 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.007651 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.020319 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008559 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.004753 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004883 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.017275 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.012845 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.004753 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004883 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.017275 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012845 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006980 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006980 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.005314 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.004989 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.005550 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005325 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.005314 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.005550 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005325 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.004989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.004709
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.804924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6972572222 18.9733341658
2 0.7287943105 19.8315019925
3 0.8038511419 21.8739022687
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.265077751839726
@@ 5 2 -107.233540663538193
@@ 5 3 -107.158483832159874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6814 %
Double Excitation Contribution : 5.3186 %
||T1||/||T2|| : 4.2192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.887927 |
| 5 1 | 1 2 | 15 | | 0.317112 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049865 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.046145 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.046145 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.055299 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.109832 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.046374 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.046374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.194609
Printed all double excitations greater than 0.046124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0881 %
Double Excitation Contribution : 5.9119 %
||T1||/||T2|| : 3.9894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.304721 |
| 1 5 | 2 1 | 46 | | 0.472121 |
| 5 1 | 1 2 | 15 | | 0.787842 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.057610 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.063088 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.088517 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.054152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.193998
Printed all double excitations greater than 0.048629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8608 %
Double Excitation Contribution : 6.1392 %
||T1||/||T2|| : 3.9101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.845221 |
| 5 1 | 1 2 | 15 | | -0.432401 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.053136 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.062194 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.062194 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.053136 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.095652 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.057986 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.057260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193764
Printed all double excitations greater than 0.049555
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= 0.803851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697257 18.973333
2 0.728794 19.831488
3 0.803851 21.873887
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.158484410046100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6814 %
Double Excitation Contribution : 5.3186 %
||T1||/||T2|| : 4.2192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.887927 |
| 5 1 | 1 2 | 15 | | 0.317111 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049865 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.046145 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.046145 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.055299 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.109832 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.046375 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.046375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.194609
Printed all double excitations greater than 0.046124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0881 %
Double Excitation Contribution : 5.9119 %
||T1||/||T2|| : 3.9894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.304717 |
| 1 5 | 2 1 | 46 | | 0.472121 |
| 5 1 | 1 2 | 15 | | 0.787843 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.057611 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.063088 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.088517 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.054152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.193998
Printed all double excitations greater than 0.048629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8608 %
Double Excitation Contribution : 6.1392 %
||T1||/||T2|| : 3.9101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.845222 |
| 5 1 | 1 2 | 15 | | -0.432399 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.053136 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.062194 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.062194 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.053136 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.095652 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.057986 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.057260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193764
Printed all double excitations greater than 0.049555
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= 0.728794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697277 18.973882
2 0.728804 19.831778
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.233530508398587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7025 %
Double Excitation Contribution : 5.2975 %
||T1||/||T2|| : 4.2281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.888031 |
| 5 1 | 1 2 | 15 | | 0.317191 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049791 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.046078 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.046078 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.055216 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.109486 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.046247 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.046247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.194630
Printed all double excitations greater than 0.046033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1149 %
Double Excitation Contribution : 5.8851 %
||T1||/||T2|| : 3.9990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.304748 |
| 1 5 | 2 1 | 46 | | 0.472144 |
| 5 1 | 1 2 | 15 | | 0.787987 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.057404 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.062944 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.088263 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.054013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194026
Printed all double excitations greater than 0.048519
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.697277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.697286 18.974116
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.265049015638922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7114 %
Double Excitation Contribution : 5.2886 %
||T1||/||T2|| : 4.2318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.888086 |
| 5 1 | 1 2 | 15 | | 0.317202 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049755 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.046052 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.046052 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.055179 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.109348 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.046187 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.046187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045994
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.773384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6384491677 17.3730856006
2 0.7137128406 19.4211143219
3 0.7728389942 21.0300188023
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.323885806326018
@@ 5 2 -107.248622133391393
@@ 5 3 -107.189495979867175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1794 %
Double Excitation Contribution (+/-): 0.1643 % / 0.6563 %
||T1||/||T2|| : 10.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.808228 |
| 5 1 | 1 2 | 15 | | 0.517244 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003656 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.008126 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006359 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.005106 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006915 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005388 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009881 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005397 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008085 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011636 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004538 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004290 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011636 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004538 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010344 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.003652 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009314 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005291 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006518 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.007121 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005636 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009772 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017559 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009468 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017740 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004615 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005636 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009772 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017559 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006518 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009468 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017740 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004615 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.007121 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005291 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013856 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004568 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013856 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004568 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.008059 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013344 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009771 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004906 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006319 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.009272 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005207 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006950 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004587 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.008766 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003913 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007644 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006200 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008072 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004021 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004630 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.012755 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009929 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.011833 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004153 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008811 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.007544 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006330 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011731 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007056 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007873 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.009892 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005525 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005410 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004193 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.005211 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.006330 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004021 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.012755 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004630 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009929 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.011833 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004153 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008811 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.007544 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011731 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007056 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007873 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006330 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.009892 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005525 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005410 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004193 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.005211 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.006330 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005211 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.003623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4333 %
Double Excitation Contribution (+/-): 0.2939 % / 1.2728 %
||T1||/||T2|| : 7.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.530644 |
| 1 5 | 2 1 | 46 | | 0.545771 |
| 5 1 | 1 2 | 15 | | 0.630659 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.030339 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1485 %
Double Excitation Contribution (+/-): 0.2254 % / 0.6261 %
||T1||/||T2|| : 10.7908
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 | 29 | | -0.657971 |
| 6 2 | 2 1 | 30 | | 0.235751 |
| 7 3 | 1 1 | 37 | | -0.657971 |
| 7 3 | 2 1 | 38 | | 0.235751 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.006522 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.012256 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005771 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.013417 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.005836 |
| 5 2 1 2 | 3 2 2 1 | 17 28 | (-) 1556 | -0.006875 |
| 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | -0.004103 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003809 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.004527 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004530 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.005117 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003886 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.008412 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012084 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004991 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004862 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.009151 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.011733 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.005105 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.007233 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.005095 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.005885 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.015682 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.004527 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004530 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.005117 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.003886 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.008412 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012084 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.009151 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.011733 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.005105 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.007233 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.005095 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.005885 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004991 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004862 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.012799 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.012256 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007712 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003727 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005771 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004634 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.015682 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.006522 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003809 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.013417 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.005836 |
| 1 3 5 3 | 6 2 1 1 | 50 35 | (-) 1988 | -0.006875 |
| 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | -0.004103 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004302 |
| 6 2 1 1 | 8 1 1 1 | 8 1 | (-) 3086 | 0.003776 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004636 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008471 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008471 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005906 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.004847 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004768 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009846 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.005381 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009846 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.005381 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004636 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.006057 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.007814 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003925 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004857 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.004847 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (+) 3831 | -0.006155 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.006385 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.009131 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007379 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006595 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003797 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008842 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.005354 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004041 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008842 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005354 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006565 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005221 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004302 |
| 7 3 1 1 | 8 1 1 1 | 8 1 | (-) 4606 | 0.003776 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009846 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.005381 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004636 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003925 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008471 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.005906 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.004847 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004768 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004636 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009846 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.005381 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.006057 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.007814 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008471 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.004847 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004857 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008842 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005354 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.006565 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.009131 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007379 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003797 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008842 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.005354 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (+) 5465 | -0.006155 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.006385 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004041 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006595 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005221 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004530 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004530 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.012799 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007712 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003727 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.003691
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= 0.772839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638449 17.373073
2 0.713712 19.421084
3 0.772839 21.030008
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.189496362231750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1794 %
Double Excitation Contribution (+/-): 0.1643 % / 0.6563 %
||T1||/||T2|| : 10.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.808228 |
| 5 1 | 1 2 | 15 | | 0.517244 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003656 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.008126 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006359 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.005106 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006915 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005388 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009881 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005397 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008085 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011636 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004538 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004290 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011636 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004538 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010344 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.003652 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009314 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005291 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006518 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.007121 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005636 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009772 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017559 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009468 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017740 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004615 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005636 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009772 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017559 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006518 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009468 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017740 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004615 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.007121 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005291 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013856 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004568 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013856 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004568 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.008059 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013344 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009771 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004906 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006319 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.009272 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005207 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006950 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004587 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.008766 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003913 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007644 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006200 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008072 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004021 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004630 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.012755 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009929 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.011833 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004153 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008811 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.007544 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006330 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011731 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007056 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007873 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.009892 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005525 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005410 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004193 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.005211 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.006330 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004021 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.012755 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004630 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009929 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.011833 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004153 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008811 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.007544 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011731 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007056 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007873 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006330 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.009892 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005525 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005410 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004193 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.005211 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.006330 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005211 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.003623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4333 %
Double Excitation Contribution (+/-): 0.2939 % / 1.2728 %
||T1||/||T2|| : 7.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.530644 |
| 1 5 | 2 1 | 46 | | 0.545771 |
| 5 1 | 1 2 | 15 | | 0.630659 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.030339 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1485 %
Double Excitation Contribution (+/-): 0.2254 % / 0.6261 %
||T1||/||T2|| : 10.7908
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 | 29 | | -0.657971 |
| 6 2 | 2 1 | 30 | | 0.235751 |
| 7 3 | 1 1 | 37 | | -0.657971 |
| 7 3 | 2 1 | 38 | | 0.235751 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.006522 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.012256 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005771 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.013417 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.005836 |
| 5 2 1 2 | 3 2 2 1 | 17 28 | (-) 1556 | -0.006875 |
| 5 2 1 2 | 4 2 2 1 | 18 28 | (-) 1557 | -0.004103 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003809 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.004527 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004530 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.005117 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (-) 1516 | 0.003886 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.008412 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012084 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.004991 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004862 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.009151 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.011733 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.005105 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.007233 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (+) 1530 | 0.005095 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | -0.005885 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.015682 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.004527 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.004530 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.005117 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (-) 1948 | 0.003886 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.008412 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012084 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.009151 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.011733 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.005105 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.007233 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (+) 1962 | 0.005095 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.005885 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004991 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004862 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.012799 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | -0.012256 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.007712 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003727 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | -0.005771 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004634 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.015682 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.006522 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003809 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.013417 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.005836 |
| 1 3 5 3 | 6 2 1 1 | 50 35 | (-) 1988 | -0.006875 |
| 1 3 5 3 | 7 2 1 1 | 51 35 | (-) 1989 | -0.004103 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004302 |
| 6 2 1 1 | 8 1 1 1 | 8 1 | (-) 3086 | 0.003776 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.004636 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008471 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | 0.008471 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.005906 |
| 6 2 1 1 | 2 3 2 2 | 10 10 | (-) 3448 | -0.004847 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.004768 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009846 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.005381 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.009846 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.005381 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.004636 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.006057 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.007814 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003925 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004857 |
| 2 2 5 1 | 6 2 1 2 | 39 9 | (-) 3437 | 0.004847 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (+) 3831 | -0.006155 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.006385 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.009131 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007379 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006595 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003797 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008842 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.005354 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.004041 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | -0.008842 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.005354 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.006565 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005221 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.004302 |
| 7 3 1 1 | 8 1 1 1 | 8 1 | (-) 4606 | 0.003776 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.009846 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | -0.005381 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.004636 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003925 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008471 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | -0.005906 |
| 7 3 1 1 | 2 3 1 2 | 2 10 | (-) 4960 | -0.004847 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | 0.004768 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | -0.004636 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009846 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.005381 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.006057 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.007814 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | 0.008471 |
| 3 3 5 1 | 4 2 1 2 | 37 9 | (-) 4955 | -0.004847 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004857 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | -0.008842 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.005354 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.006565 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.009131 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007379 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003797 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008842 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | -0.005354 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (+) 5465 | -0.006155 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.006385 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004041 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006595 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005221 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004530 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004530 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.012799 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007712 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003727 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.004634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.003691
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= 0.713712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638440 17.372834
2 0.713699 19.420736
Converged root to diff. 0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.248636036558665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1813 %
Double Excitation Contribution (+/-): 0.1638 % / 0.6548 %
||T1||/||T2|| : 11.0069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.808184 |
| 5 1 | 1 2 | 15 | | 0.517327 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003654 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.008124 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006347 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.005099 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006911 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005385 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009858 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005382 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008085 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011612 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004536 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004289 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011612 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004536 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010325 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.003644 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009304 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005291 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006515 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.007121 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005632 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009754 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017528 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009460 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017723 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004615 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005632 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009754 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017528 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006515 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009460 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017723 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004615 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.007121 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005291 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013833 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004567 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013833 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004567 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.008032 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013323 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009767 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004901 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006318 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.009263 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005202 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006946 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004584 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.008747 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003911 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007642 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006181 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008059 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004019 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004624 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.012735 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009920 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.011808 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004152 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008802 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.007541 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006324 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011711 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007051 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007858 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.009874 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005518 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005408 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004190 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.005204 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.006324 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004019 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.012735 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004624 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009920 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.011808 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004152 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008802 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.007541 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011711 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007051 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007858 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006324 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.009874 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005518 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005408 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004190 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.005204 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.006324 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005204 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.003619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4388 %
Double Excitation Contribution (+/-): 0.2928 % / 1.2684 %
||T1||/||T2|| : 7.9406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.530787 |
| 1 5 | 2 1 | 46 | | 0.545718 |
| 5 1 | 1 2 | 15 | | 0.630630 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.030249 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024990
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.638440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638434 17.372685
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.323900533720874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1840 %
Double Excitation Contribution (+/-): 0.1632 % / 0.6528 %
||T1||/||T2|| : 11.0251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.808202 |
| 5 1 | 1 2 | 15 | | 0.517343 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | -0.003651 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | 0.008121 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | 0.006334 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.005090 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | -0.006908 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005383 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009815 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005359 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008083 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.011577 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004534 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | -0.004287 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.011577 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004534 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010289 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | 0.003631 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | -0.009288 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005285 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006512 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.007117 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005628 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.009729 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.017486 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009450 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017703 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.004615 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005628 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.009729 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.017486 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006512 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009450 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017703 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.004615 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.007117 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005285 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013802 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004566 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013802 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004566 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.007996 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | -0.013298 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | 0.009762 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004888 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006317 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | 0.009255 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005198 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006944 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004581 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.008715 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | -0.003906 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007641 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006157 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008036 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004017 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004617 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.012708 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009907 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.011769 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004150 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008786 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.007534 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006316 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011683 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007043 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007839 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.009846 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.005507 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005403 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004189 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.005197 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.006316 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004017 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.012708 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004617 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009907 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.011769 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004150 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008786 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.007534 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011683 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007043 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007839 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006316 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.009846 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.005507 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005403 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004189 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.005197 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.006316 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005197 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199182
Printed all double excitations greater than 0.003613
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.995017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6154485053 16.7472057383
2 0.7018595576 19.0985700820
3 0.9911711218 26.9711382119
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.346886468747357
@@ 6 2 -107.260475416464601
@@ 6 3 -106.971163852263913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5546 %
Double Excitation Contribution : 5.4454 %
||T1||/||T2|| : 4.1670
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 | | 0.936091 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.085364 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052072 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.056608 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.059471 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.066239 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.056919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.194478
Printed all double excitations greater than 0.046671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9875 %
Double Excitation Contribution : 5.0125 %
||T1||/||T2|| : 4.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.955709 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.052685 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.058416 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.057220 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.053378 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.069458 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.052251 |
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | 0.045970 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.071178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0998 %
Double Excitation Contribution : 5.9002 %
||T1||/||T2|| : 3.9936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.958686 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058104 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065132 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.056138 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.091979 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056589 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.059092 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.065643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194010
Printed all double excitations greater than 0.048581
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= 0.991171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615447 16.747151
2 0.701858 19.098533
3 0.991171 26.971125
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -106.971164321620520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5546 %
Double Excitation Contribution : 5.4454 %
||T1||/||T2|| : 4.1670
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 | | 0.936091 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.085364 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.052071 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.056608 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.059471 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.066239 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.056919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.194478
Printed all double excitations greater than 0.046671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9875 %
Double Excitation Contribution : 5.0125 %
||T1||/||T2|| : 4.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.955710 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.052685 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.058416 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.057220 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.053378 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.069458 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.052251 |
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | 0.045970 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.071178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0998 %
Double Excitation Contribution : 5.9002 %
||T1||/||T2|| : 3.9936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.958686 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058104 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065132 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.056138 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.091979 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.056589 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.059092 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.065643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194010
Printed all double excitations greater than 0.048581
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= 0.701858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615444 16.747076
2 0.701868 19.098806
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.260466744210149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6379 %
Double Excitation Contribution : 5.3621 %
||T1||/||T2|| : 4.2011
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 | | 0.936490 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.084470 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.051791 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.055941 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.059176 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065580 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.055983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.194564
Printed all double excitations greater than 0.046313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0713 %
Double Excitation Contribution : 4.9287 %
||T1||/||T2|| : 4.3920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.956145 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.052401 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.057705 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.056575 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.053070 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.068596 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.051684 |
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | 0.045769 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.070172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195009
Printed all double excitations greater than 0.044401
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615447 16.747160
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.346888133070820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6595 %
Double Excitation Contribution : 5.3405 %
||T1||/||T2|| : 4.2101
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 | | 0.936599 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.084242 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.051716 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.055776 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.059099 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065398 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.055754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.194586
Printed all double excitations greater than 0.046219
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.985173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5663371924 15.4108189337
2 0.6946367489 18.9020274595
3 0.9819939803 26.7214154908
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.395997781658366
@@ 6 2 -107.267698225160956
@@ 6 3 -106.980340993681878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8096 %
Double Excitation Contribution (+/-): 0.2383 % / 0.9521 %
||T1||/||T2|| : 9.1106
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 | | 0.949509 |
| 6 1 | 2 2 | 10 | | -0.260302 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027434 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.030250 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023374 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026853 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6175 %
Double Excitation Contribution (+/-): 0.2164 % / 1.1661 %
||T1||/||T2|| : 8.4459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.981342 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.026890 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.029537 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.029826 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027104 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.042819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2266 %
Double Excitation Contribution (+/-): 0.3951 % / 1.3783 %
||T1||/||T2|| : 7.4423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.962404 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.033422 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028183 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.034863 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.036438 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.030657 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.033893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026634
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= 0.981994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566333 15.410701
2 0.694632 18.901892
3 0.981988 26.721255
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -106.980346908368034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8096 %
Double Excitation Contribution (+/-): 0.2383 % / 0.9521 %
||T1||/||T2|| : 9.1106
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 | | 0.949509 |
| 6 1 | 2 2 | 10 | | -0.260302 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027434 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.030250 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023374 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026853 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6175 %
Double Excitation Contribution (+/-): 0.2164 % / 1.1661 %
||T1||/||T2|| : 8.4459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.981342 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.026890 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.029537 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.029826 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.027104 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.042819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2266 %
Double Excitation Contribution (+/-): 0.3951 % / 1.3783 %
||T1||/||T2|| : 7.4423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.962405 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.033422 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028183 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.034863 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.036438 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.030657 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.033893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026634
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= 0.694632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566336 15.410776
2 0.694611 18.901332
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.267723788886443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8265 %
Double Excitation Contribution (+/-): 0.2350 % / 0.9385 %
||T1||/||T2|| : 9.1769
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 | | 0.949635 |
| 6 1 | 2 2 | 10 | | -0.260070 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027297 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.029928 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023268 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026569 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6395 %
Double Excitation Contribution (+/-): 0.2132 % / 1.1473 %
||T1||/||T2|| : 8.5148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.981390 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.026753 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.029194 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.029502 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.026955 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.042268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023328
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.566336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566340 15.410908
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.395994525643289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8329 %
Double Excitation Contribution (+/-): 0.2337 % / 0.9334 %
||T1||/||T2|| : 9.2024
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 | | 0.949691 |
| 6 1 | 2 2 | 10 | | -0.259991 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.027243 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.029808 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.023226 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026469 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021606
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.995017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6154485053 16.7472057383
2 0.7018595576 19.0985700820
3 0.9911711218 26.9711382119
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.346886468747371
@@ 7 2 -107.260475416464587
@@ 7 3 -106.971163852263913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5546 %
Double Excitation Contribution : 5.4454 %
||T1||/||T2|| : 4.1670
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 | | 0.936091 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.056608 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.059471 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.085364 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052072 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.066239 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.056919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.194478
Printed all double excitations greater than 0.046671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9875 %
Double Excitation Contribution : 5.0125 %
||T1||/||T2|| : 4.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.955709 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.053378 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.057220 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.069458 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.058416 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.052685 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.052251 |
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | 0.045970 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.071178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0998 %
Double Excitation Contribution : 5.9002 %
||T1||/||T2|| : 3.9936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.958686 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058104 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056589 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.059092 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.065643 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.056138 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065132 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.091979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194010
Printed all double excitations greater than 0.048581
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= 0.991171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615447 16.747151
2 0.701858 19.098533
3 0.991171 26.971125
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -106.971164321620506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5546 %
Double Excitation Contribution : 5.4454 %
||T1||/||T2|| : 4.1670
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 | | 0.936091 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.056608 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.059471 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.085364 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.052071 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.066239 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.056919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.194478
Printed all double excitations greater than 0.046671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9875 %
Double Excitation Contribution : 5.0125 %
||T1||/||T2|| : 4.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.955710 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.053378 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.057220 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.069458 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.058416 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.052685 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.052251 |
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | 0.045970 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.071178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0998 %
Double Excitation Contribution : 5.9002 %
||T1||/||T2|| : 3.9936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.958686 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058104 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.056589 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.059092 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.065643 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.056138 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065132 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.091979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194010
Printed all double excitations greater than 0.048581
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= 0.701858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615444 16.747076
2 0.701868 19.098806
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.260466744210149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6379 %
Double Excitation Contribution : 5.3621 %
||T1||/||T2|| : 4.2011
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 | | 0.936490 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.055941 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.059176 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.084470 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.051791 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065580 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.055983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.194564
Printed all double excitations greater than 0.046313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0713 %
Double Excitation Contribution : 4.9287 %
||T1||/||T2|| : 4.3920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.956145 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.053070 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.056575 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.068596 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.057705 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.052401 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.051684 |
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | 0.045769 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.070172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195009
Printed all double excitations greater than 0.044401
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615447 16.747160
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.346888133070834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6595 %
Double Excitation Contribution : 5.3405 %
||T1||/||T2|| : 4.2101
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 | | 0.936599 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.055776 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.059099 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.084242 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.051716 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065398 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.055754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.194586
Printed all double excitations greater than 0.046219
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.985173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5663371924 15.4108189337
2 0.6946367489 18.9020274595
3 0.9819939803 26.7214154908
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.395997781658366
@@ 7 2 -107.267698225160956
@@ 7 3 -106.980340993681892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8096 %
Double Excitation Contribution (+/-): 0.2383 % / 0.9521 %
||T1||/||T2|| : 9.1106
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 | | 0.949509 |
| 7 1 | 2 2 | 10 | | -0.260302 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.030250 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023374 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027434 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026853 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6175 %
Double Excitation Contribution (+/-): 0.2164 % / 1.1661 %
||T1||/||T2|| : 8.4459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.981342 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027104 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.029826 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.029537 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.026890 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.042819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2266 %
Double Excitation Contribution (+/-): 0.3951 % / 1.3783 %
||T1||/||T2|| : 7.4423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.962404 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.036438 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.030657 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.033893 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028183 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.033422 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.034863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026634
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= 0.981994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566333 15.410701
2 0.694632 18.901892
3 0.981988 26.721255
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -106.980346908368006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8096 %
Double Excitation Contribution (+/-): 0.2383 % / 0.9521 %
||T1||/||T2|| : 9.1106
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 | | 0.949509 |
| 7 1 | 2 2 | 10 | | -0.260302 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.030250 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023374 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027434 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026853 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6175 %
Double Excitation Contribution (+/-): 0.2164 % / 1.1661 %
||T1||/||T2|| : 8.4459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.981342 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.027104 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.029826 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.029537 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.026890 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.042819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198613
Printed all double excitations greater than 0.023516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2266 %
Double Excitation Contribution (+/-): 0.3951 % / 1.3783 %
||T1||/||T2|| : 7.4423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.962405 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.036438 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.030657 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.033893 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028183 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.033422 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.034863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026634
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= 0.694632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566336 15.410776
2 0.694611 18.901332
Converged root to diff. 0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.267723788886428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8265 %
Double Excitation Contribution (+/-): 0.2350 % / 0.9385 %
||T1||/||T2|| : 9.1769
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 | | 0.949635 |
| 7 1 | 2 2 | 10 | | -0.260070 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.029928 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023268 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027297 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026569 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6395 %
Double Excitation Contribution (+/-): 0.2132 % / 1.1473 %
||T1||/||T2|| : 8.5148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.981390 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.026955 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.029502 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.029194 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.026753 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.042268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023328
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.566336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566340 15.410908
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.395994525643289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8329 %
Double Excitation Contribution (+/-): 0.2337 % / 0.9334 %
||T1||/||T2|| : 9.2024
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 | | 0.949691 |
| 7 1 | 2 2 | 10 | | -0.259991 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.029808 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.023226 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.027243 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026469 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021606
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.215809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8318698833 22.6363310067
2 0.8335586244 22.6822839891
3 1.2136776979 33.0258501456
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.130465090735385
@@ 8 2 -107.128776349654430
@@ 8 3 -106.748657276080962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7330 %
Double Excitation Contribution : 3.2670 %
||T1||/||T2|| : 5.4415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.670122 |
| 7 2 | 1 1 | 7 | | -0.670122 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.037531 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.037531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.196706
Printed all double excitations greater than 0.036149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3761 %
Double Excitation Contribution : 4.6239 %
||T1||/||T2|| : 4.5417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.669402 |
| 7 2 | 1 1 | 7 | | 0.669402 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068648 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5912 %
Double Excitation Contribution : 8.4088 %
||T1||/||T2|| : 3.3003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.952033 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.059527 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.075459 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.094483 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.075459 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.094483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191407
Printed all double excitations greater than 0.057996
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.213678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.831869 22.636316
2 0.833559 22.682304
3 1.213681 33.025937
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -106.748654071568069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7330 %
Double Excitation Contribution : 3.2670 %
||T1||/||T2|| : 5.4415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.670122 |
| 7 2 | 1 1 | 7 | | -0.670122 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.037531 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.037531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.196706
Printed all double excitations greater than 0.036149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3761 %
Double Excitation Contribution : 4.6239 %
||T1||/||T2|| : 4.5417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.669402 |
| 7 2 | 1 1 | 7 | | 0.669402 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.068648 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.068648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5920 %
Double Excitation Contribution : 8.4080 %
||T1||/||T2|| : 3.3005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.952037 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.059522 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.075450 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.094479 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.075450 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.094479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191407
Printed all double excitations greater than 0.057993
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= 0.833559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.831988 22.639545
2 0.833863 22.690564
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= 0.833863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.831988 22.639545
2 0.833863 22.690561
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.128472181801001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7927 %
Double Excitation Contribution : 3.2073 %
||T1||/||T2|| : 5.4935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.670359 |
| 7 2 | 1 1 | 7 | | -0.670359 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.036886 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.036886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196767
Printed all double excitations greater than 0.035818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4945 %
Double Excitation Contribution : 4.5055 %
||T1||/||T2|| : 4.6038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.669854 |
| 7 2 | 1 1 | 7 | | 0.669854 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.066870 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.066870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.195443
Printed all double excitations greater than 0.042452
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.831988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.831988 22.639542
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.130347091237951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7927 %
Double Excitation Contribution : 3.2073 %
||T1||/||T2|| : 5.4935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.670359 |
| 7 2 | 1 1 | 7 | | -0.670359 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.036886 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.036886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196767
Printed all double excitations greater than 0.035818
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.184020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8038162054 21.8729515982
2 0.8273608508 22.5136339921
3 1.1272709508 30.6746029502
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.158518768660741
@@ 8 2 -107.134974123190574
@@ 8 3 -106.835064023243390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1013 %
Double Excitation Contribution (+/-): 0.2005 % / 0.6982 %
||T1||/||T2|| : 10.5009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.667711 |
| 6 3 | 2 1 | 16 | | -0.213378 |
| 7 2 | 1 1 | 7 | | 0.667711 |
| 7 2 | 2 1 | 8 | | -0.213378 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004529 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004638 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004077 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005064 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004012 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005064 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004077 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004529 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010457 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004638 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005949 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004431 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.003808 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009982 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005591 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004387 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007220 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005993 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006596 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005228 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006153 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008440 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003890 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008276 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004039 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010384 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.006063 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005290 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003955 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008569 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004753 |
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004487 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006357 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.006361 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005514 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004431 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.003808 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008276 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007220 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004039 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005993 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006596 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005228 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009982 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005591 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006153 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.008440 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004387 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003890 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004487 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010384 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.006063 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003955 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006357 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.006361 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008569 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004753 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005290 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005514 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004586 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004250 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005865 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005227 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004056 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017906 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006448 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005399 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009920 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.011993 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009064 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013418 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014293 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004910 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005781 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004394 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006435 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005105 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007665 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005225 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006430 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.014242 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006252 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.006130 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007639 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004415 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004541 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006421 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004622 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004415 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004586 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004250 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005865 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005227 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004056 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010457 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014293 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004910 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005949 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005781 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004394 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.009920 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.011993 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009064 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.013418 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006435 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017906 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006448 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005399 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.014242 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.005105 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007665 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005225 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006430 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006252 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006130 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007639 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004541 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006421 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004622 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.003792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5623 %
Double Excitation Contribution (+/-): 0.2454 % / 1.1923 %
||T1||/||T2|| : 8.2798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.675617 |
| 7 2 | 1 1 | 7 | | 0.675617 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.036092 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.036092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.0765 %
Double Excitation Contribution (+/-): 0.8807 % / 68.0429 %
||T1||/||T2|| : 0.6715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.548380 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.525628 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.170684 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.525628 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.170684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.111493
Printed all double excitations greater than 0.166040
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.127271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803818 21.873003
2 0.827410 22.514968
3 1.128562 30.709747
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.128562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803819 21.873040
2 0.827411 22.514995
3 1.128542 30.709178
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -106.833793428920032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1040 %
Double Excitation Contribution (+/-): 0.1997 % / 0.6963 %
||T1||/||T2|| : 10.5171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.667735 |
| 6 3 | 2 1 | 16 | | -0.213332 |
| 7 2 | 1 1 | 7 | | 0.667735 |
| 7 2 | 2 1 | 8 | | -0.213332 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004523 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004632 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004076 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005061 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004010 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005061 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004076 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004523 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010423 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004632 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005945 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004425 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.003800 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009973 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005590 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004386 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007206 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005985 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006588 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005228 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006144 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008436 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003888 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008268 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004038 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010349 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.006049 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005284 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003949 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008562 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004752 |
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004484 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006352 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.006357 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005512 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004425 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.003800 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008268 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007206 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004038 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005985 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006588 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005228 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009973 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005590 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006144 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.008436 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004386 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003888 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004484 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010349 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.006049 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003949 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006352 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.006357 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008562 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004752 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005284 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005512 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004570 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004245 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005861 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005221 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004051 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017859 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006443 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005397 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009882 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.011958 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009030 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013377 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014250 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004906 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005779 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004393 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006429 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005098 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007657 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005222 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006429 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.014202 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006240 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.006126 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007635 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004413 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004530 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006408 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004612 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004413 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004570 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004245 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005861 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005221 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004051 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010423 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014250 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004906 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005945 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005779 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004393 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.009882 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.011958 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009030 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.013377 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006429 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017859 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006443 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005397 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.014202 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.005098 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007657 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005222 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006429 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006240 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006126 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007635 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004530 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006408 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004612 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.003786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5685 %
Double Excitation Contribution (+/-): 0.2443 % / 1.1873 %
||T1||/||T2|| : 8.2979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.675646 |
| 7 2 | 1 1 | 7 | | 0.675646 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.035947 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.035947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9021 %
Double Excitation Contribution (+/-): 0.8715 % / 67.2264 %
||T1||/||T2|| : 0.6845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.555882 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.522138 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.170033 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.522138 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.170033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.112964
Printed all double excitations greater than 0.165043
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= 0.827411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803845 21.873730
2 0.827674 22.522162
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= 0.827674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803845 21.873736
2 0.827674 22.522166
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.134660579885363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1181 %
Double Excitation Contribution (+/-): 0.1956 % / 0.6862 %
||T1||/||T2|| : 10.6018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.667802 |
| 6 3 | 2 1 | 16 | | -0.213264 |
| 7 2 | 1 1 | 7 | | 0.667802 |
| 7 2 | 2 1 | 8 | | -0.213264 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004503 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004616 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004071 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005051 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004000 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005051 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004071 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004503 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010248 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004616 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005940 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004411 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009933 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005588 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004377 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007140 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005907 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006559 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005226 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006092 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008405 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003872 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008222 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004024 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010124 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005973 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005254 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003925 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008526 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004739 |
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004473 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006331 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.006328 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005494 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004411 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008222 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007140 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004024 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005907 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006559 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005226 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009933 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005588 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006092 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.008405 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004377 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003872 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004473 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010124 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005973 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003925 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006331 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.006328 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008526 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004739 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005254 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005494 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004522 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004229 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005839 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005208 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004042 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017628 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006425 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005393 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009653 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.011739 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.008834 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013136 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014037 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004893 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005774 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004391 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006389 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005072 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007620 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005217 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006423 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.013945 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006179 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.006103 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007610 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004411 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004489 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006363 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004583 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003764 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004411 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004522 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004229 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005839 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005208 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004042 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010248 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014037 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004893 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005940 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005774 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004391 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.009653 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.011739 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.008834 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.013136 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006389 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017628 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006425 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005393 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.013945 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.005072 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007620 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005217 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006423 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006179 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006103 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007610 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004489 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006363 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004583 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003764 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.003756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5987 %
Double Excitation Contribution (+/-): 0.2393 % / 1.1621 %
||T1||/||T2|| : 8.3882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.675779 |
| 7 2 | 1 1 | 7 | | 0.675779 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.035189 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.035189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023675
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.803845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803850 21.873862
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.158485308353207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1191 %
Double Excitation Contribution (+/-): 0.1954 % / 0.6856 %
||T1||/||T2|| : 10.6073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.667806 |
| 6 3 | 2 1 | 16 | | -0.213259 |
| 7 2 | 1 1 | 7 | | 0.667806 |
| 7 2 | 2 1 | 8 | | -0.213259 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004500 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004614 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.004071 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.005050 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004000 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.005050 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.004071 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004500 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010237 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004614 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.005938 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004410 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009929 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005588 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004377 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007137 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005904 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.006556 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005225 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006090 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008403 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003872 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008220 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | (-) 1668 | 0.004024 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010115 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005972 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005254 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | -0.003922 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008523 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004739 |
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | -0.004472 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006328 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.006327 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005494 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004410 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008220 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007137 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | (-) 3201 | 0.004024 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005904 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006556 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005225 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009929 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005588 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006090 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.008403 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004377 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003872 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | 0.004472 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010115 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005972 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | -0.003922 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006328 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.006327 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008523 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004739 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005254 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005494 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004515 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004227 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005837 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.005205 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.004040 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017612 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006423 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.005392 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.009643 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.011727 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.008825 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013124 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014021 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004891 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005772 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004391 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006388 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005069 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007617 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005216 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006422 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.013933 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.006174 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.006102 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007609 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.004409 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004483 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006357 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004578 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | -0.003761 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.004409 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004515 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004227 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005837 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.005205 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.004040 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010237 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014021 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004891 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.005938 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005772 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004391 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.009643 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.011727 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.008825 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.013124 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006388 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017612 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006423 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.005392 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.013933 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.005069 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.007617 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005216 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006422 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.006174 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.006102 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007609 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004483 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006357 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004578 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | -0.003761 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.003754
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -107.6387066253
Total MP2 energy: -107.9410739071
Total CC2 energy: -107.9421774889
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7290940 | 19.83966 | 160017.628 | 96.40 |
| ^1Ag | 2 | 0.7503374 | 20.41772 | 164680.029 | 96.99 |
| ^1Ag | 3 | 0.8173507 | 22.24124 | 179387.735 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6444039 | 17.53512 | 141430.299 | 99.47 |
| ^3Ag | 2 | 0.7146525 | 19.44668 | 156848.082 | 98.77 |
| ^3Ag | 3 | 0.8039453 | 21.87647 | 176445.602 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6398075 | 17.41005 | 140421.523 | 96.85 |
| ^1B3u | 2 | 0.7236420 | 19.69130 | 158821.056 | 96.49 |
| ^1B3u | 3 | 0.9507388 | 25.87092 | 208663.042 | 96.90 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5496167 | 14.95583 | 120626.914 | 99.30 |
| ^3B3u | 2 | 0.7073881 | 19.24901 | 155253.731 | 98.96 |
| ^3B3u | 3 | 0.9365597 | 25.48509 | 205551.097 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6398075 | 17.41005 | 140421.523 | 96.85 |
| ^1B2u | 2 | 0.7236420 | 19.69130 | 158821.056 | 96.49 |
| ^1B2u | 3 | 0.9507388 | 25.87092 | 208663.042 | 96.90 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5496167 | 14.95583 | 120626.914 | 99.30 |
| ^3B2u | 2 | 0.7073881 | 19.24901 | 155253.731 | 98.96 |
| ^3B2u | 3 | 0.9365597 | 25.48509 | 205551.097 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9576251 | 26.05831 | 210174.419 | 97.16 |
| ^1B1g | 2 | 0.9615686 | 26.16561 | 211039.917 | 97.25 |
| ^1B1g | 3 | 1.2387777 | 33.70885 | 271880.268 | 96.92 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9438241 | 25.68276 | 207145.451 | 99.15 |
| ^3B1g | 2 | 0.9629872 | 26.20421 | 211351.259 | 99.07 |
| ^3B1g | 3 | 1.2207034 | 33.21703 | 267913.425 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7014710 | 19.08800 | 153955.088 | 96.79 |
| ^1B1u | 2 | 0.7315548 | 19.90662 | 160557.729 | 96.20 |
| ^1B1u | 3 | 0.8025540 | 21.83860 | 176140.239 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6401757 | 17.42007 | 140502.334 | 99.46 |
| ^3B1u | 2 | 0.7151618 | 19.46054 | 156959.876 | 98.92 |
| ^3B1u | 3 | 0.7777649 | 21.16406 | 170699.653 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6189084 | 16.84135 | 135834.681 | 96.61 |
| ^1B2g | 2 | 0.7042942 | 19.16482 | 154574.718 | 96.95 |
| ^1B2g | 3 | 0.9979034 | 27.15433 | 219014.473 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5684954 | 15.46955 | 124770.321 | 99.18 |
| ^3B2g | 2 | 0.6973282 | 18.97527 | 153045.856 | 99.12 |
| ^3B2g | 3 | 0.9875380 | 26.87227 | 216739.527 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6189084 | 16.84135 | 135834.681 | 96.61 |
| ^1B3g | 2 | 0.7042942 | 19.16482 | 154574.718 | 96.95 |
| ^1B3g | 3 | 0.9979034 | 27.15433 | 219014.473 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5684954 | 15.46955 | 124770.321 | 99.18 |
| ^3B3g | 2 | 0.6973282 | 18.97527 | 153045.856 | 99.12 |
| ^3B3g | 3 | 0.9875380 | 26.87227 | 216739.527 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8370498 | 22.77728 | 183711.190 | 97.78 |
| ^1Au | 2 | 0.8424854 | 22.92519 | 184904.174 | 97.50 |
| ^1Au | 3 | 1.2241332 | 33.31036 | 268666.176 | 97.24 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8078685 | 21.98322 | 177306.642 | 99.36 |
| ^3Au | 2 | 0.8373722 | 22.78606 | 183781.954 | 99.18 |
| ^3Au | 3 | 1.2026405 | 32.72551 | 263949.086 | 99.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.2130835240
2 ^1Ag -107.1918400593
3 ^1Ag -107.1248268214
1 ^3Ag -107.2977736241
2 ^3Ag -107.2275250366
3 ^3Ag -107.1382321633
1 ^1B3u -107.3023699456
2 ^1B3u -107.2185355048
3 ^1B3u -106.9914387037
1 ^3B3u -107.3925608225
2 ^3B3u -107.2347894344
3 ^3B3u -107.0056177704
1 ^1B2u -107.3023699456
2 ^1B2u -107.2185355048
3 ^1B2u -106.9914387037
1 ^3B2u -107.3925608225
2 ^3B2u -107.2347894344
3 ^3B2u -107.0056177704
1 ^1B1g -106.9845523634
2 ^1B1g -106.9806088682
3 ^1B1g -106.7033998260
1 ^3B1g -106.9983533614
2 ^3B1g -106.9791902899
3 ^3B1g -106.7214740939
1 ^1B1u -107.2407064882
2 ^1B1u -107.2106226425
3 ^1B1u -107.1396234991
1 ^3B1u -107.3020017464
2 ^3B1u -107.2270156674
3 ^3B1u -107.1644126367
1 ^1B2g -107.3232691388
2 ^1B2g -107.2378832434
3 ^1B2g -106.9442741157
1 ^3B2g -107.3736820724
2 ^3B2g -107.2448492554
3 ^3B2g -106.9546395317
1 ^1B3g -107.3232691388
2 ^1B3g -107.2378832434
3 ^1B3g -106.9442741157
1 ^3B3g -107.3736820724
2 ^3B3g -107.2448492554
3 ^3B3g -106.9546395317
1 ^1Au -107.1051277099
2 ^1Au -107.0996920726
3 ^1Au -106.7180443101
1 ^3Au -107.1343089758
2 ^3Au -107.1048052861
3 ^3Au -106.7395369537
Total SCF energy: -107.6387066253
Total RSTAR energy: -107.9421774889
Total CCSD energy: -107.9535613680
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7290137 | 19.83747 | 160000.006 | 95.59 |
| ^1Ag | 2 | 0.7466662 | 20.31782 | 163874.293 | 95.94 |
| ^1Ag | 3 | 0.8187255 | 22.27865 | 179689.469 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6426060 | 17.48620 | 141035.717 | 99.31 |
| ^3Ag | 2 | 0.7143442 | 19.43829 | 156780.426 | 98.61 |
| ^3Ag | 3 | 0.8066335 | 21.94961 | 177035.579 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6365233 | 17.32068 | 139700.708 | 95.60 |
| ^1B3u | 2 | 0.7205703 | 19.60771 | 158146.891 | 95.54 |
| ^1B3u | 3 | 0.9466455 | 25.75953 | 207764.670 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5479126 | 14.90946 | 120252.924 | 99.11 |
| ^3B3u | 2 | 0.7040755 | 19.15887 | 154526.705 | 98.73 |
| ^3B3u | 3 | 0.9322920 | 25.36895 | 204614.432 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6365233 | 17.32068 | 139700.708 | 95.60 |
| ^1B2u | 2 | 0.7205703 | 19.60771 | 158146.891 | 95.54 |
| ^1B2u | 3 | 0.9466455 | 25.75953 | 207764.670 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5479126 | 14.90946 | 120252.924 | 99.11 |
| ^3B2u | 2 | 0.7040755 | 19.15887 | 154526.705 | 98.73 |
| ^3B2u | 3 | 0.9322920 | 25.36895 | 204614.432 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9516756 | 25.89641 | 208868.655 | 96.21 |
| ^1B1g | 2 | 0.9546795 | 25.97815 | 209527.938 | 96.17 |
| ^1B1g | 3 | 1.2083711 | 32.88145 | 265206.791 | 55.96 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9377329 | 25.51701 | 205808.583 | 98.90 |
| ^3B1g | 2 | 0.9562686 | 26.02139 | 209876.696 | 98.80 |
| ^3B1g | 3 | 1.2130943 | 33.00998 | 266243.430 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6982458 | 19.00024 | 153247.241 | 95.54 |
| ^1B1u | 2 | 0.7301717 | 19.86898 | 160254.152 | 95.19 |
| ^1B1u | 3 | 0.8049238 | 21.90309 | 176660.351 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6383548 | 17.37052 | 140102.687 | 99.31 |
| ^3B1u | 2 | 0.7138532 | 19.42493 | 156672.667 | 98.74 |
| ^3B1u | 3 | 0.7733836 | 21.04484 | 169738.069 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6160620 | 16.76390 | 135209.973 | 95.52 |
| ^1B2g | 2 | 0.7017584 | 19.09582 | 154018.159 | 95.90 |
| ^1B2g | 3 | 0.9950166 | 27.07578 | 218380.909 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5667394 | 15.42176 | 124384.930 | 99.01 |
| ^3B2g | 2 | 0.6941550 | 18.88892 | 152349.403 | 98.87 |
| ^3B2g | 3 | 0.9851732 | 26.80793 | 216220.531 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6160620 | 16.76390 | 135209.973 | 95.52 |
| ^1B3g | 2 | 0.7017584 | 19.09582 | 154018.159 | 95.90 |
| ^1B3g | 3 | 0.9950166 | 27.07578 | 218380.909 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5667394 | 15.42176 | 124384.930 | 99.01 |
| ^3B3g | 2 | 0.6941550 | 18.88892 | 152349.403 | 98.87 |
| ^3B3g | 3 | 0.9851732 | 26.80793 | 216220.531 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8336552 | 22.68491 | 182966.160 | 97.25 |
| ^1Au | 2 | 0.8363508 | 22.75826 | 183557.786 | 96.31 |
| ^1Au | 3 | 1.2158092 | 33.08385 | 266839.273 | 94.97 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8045468 | 21.89283 | 176577.621 | 99.25 |
| ^3Au | 2 | 0.8303587 | 22.59521 | 182242.663 | 98.87 |
| ^3Au | 3 | 1.1840198 | 32.21882 | 259862.307 | 92.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.2245476921
2 ^1Ag -107.2068951424
3 ^1Ag -107.1348358979
1 ^3Ag -107.3109553523
2 ^3Ag -107.2392171776
3 ^3Ag -107.1469279097
1 ^1B3u -107.3170381036
2 ^1B3u -107.2329911063
3 ^1B3u -107.0069158683
1 ^3B3u -107.4056487250
2 ^3B3u -107.2494858860
3 ^3B3u -107.0212694113
1 ^1B2u -107.3170381036
2 ^1B2u -107.2329911063
3 ^1B2u -107.0069158683
1 ^3B2u -107.4056487250
2 ^3B2u -107.2494858860
3 ^3B2u -107.0212694113
1 ^1B1g -107.0018857448
2 ^1B1g -106.9988818281
3 ^1B1g -106.7451903040
1 ^3B1g -107.0158284553
2 ^3B1g -106.9972927723
3 ^3B1g -106.7404670328
1 ^1B1u -107.2553155560
2 ^1B1u -107.2233897172
3 ^1B1u -107.1486375772
1 ^3B1u -107.3152065508
2 ^3B1u -107.2397081654
3 ^3B1u -107.1801778153
1 ^1B2g -107.3374993980
2 ^1B2g -107.2518029940
3 ^1B2g -106.9585447247
1 ^3B2g -107.3868219213
2 ^3B2g -107.2594064064
3 ^3B2g -106.9683881300
1 ^1B3g -107.3374993980
2 ^1B3g -107.2518029940
3 ^1B3g -106.9585447247
1 ^3B3g -107.3868219213
2 ^3B3g -107.2594064064
3 ^3B3g -106.9683881300
1 ^1Au -107.1199061971
2 ^1Au -107.1172105476
3 ^1Au -106.7377521710
1 ^3Au -107.1490145225
2 ^3Au -107.1232026896
3 ^3Au -106.7695415657
Total SCF energy: -107.6387066253
Total RSTAR energy: -107.9535613680
Total CC3 energy: -107.9623349740
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7279173 | 19.80764 | 159759.380 | 94.55 |
| ^1Ag | 2 | 0.7450728 | 20.27446 | 163524.569 | 95.18 |
| ^1Ag | 3 | 0.8169805 | 22.23117 | 179306.496 | 93.91 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6424678 | 17.48244 | 141005.387 | 99.18 |
| ^3Ag | 2 | 0.7136837 | 19.42032 | 156635.461 | 98.26 |
| ^3Ag | 3 | 0.8051274 | 21.90863 | 176705.046 | 97.97 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6362861 | 17.31422 | 139648.649 | 94.77 |
| ^1B3u | 2 | 0.7196111 | 19.58161 | 157936.376 | 94.53 |
| ^1B3u | 3 | 0.9433479 | 25.66980 | 207040.930 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5484634 | 14.92445 | 120373.810 | 98.96 |
| ^3B3u | 2 | 0.7036725 | 19.14790 | 154438.255 | 98.45 |
| ^3B3u | 3 | 0.9296504 | 25.29707 | 204034.669 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6362861 | 17.31422 | 139648.649 | 94.77 |
| ^1B2u | 2 | 0.7196111 | 19.58161 | 157936.376 | 94.53 |
| ^1B2u | 3 | 0.9433479 | 25.66980 | 207040.930 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5484634 | 14.92445 | 120373.810 | 98.96 |
| ^3B2u | 2 | 0.7036725 | 19.14790 | 154438.255 | 98.45 |
| ^3B2u | 3 | 0.9296504 | 25.29707 | 204034.669 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9489290 | 25.82167 | 208265.838 | 95.34 |
| ^1B1g | 2 | 0.9520177 | 25.90572 | 208943.722 | 95.24 |
| ^1B1g | 3 | 1.1369221 | 30.93722 | 249525.559 | 6.78 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9355171 | 25.45672 | 205322.279 | 98.61 |
| ^3B1g | 2 | 0.9536549 | 25.95027 | 209303.048 | 98.48 |
| ^3B1g | 3 | 1.2120423 | 32.98135 | 266012.525 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6972860 | 18.97412 | 153036.577 | 94.71 |
| ^1B1u | 2 | 0.7288045 | 19.83178 | 159954.090 | 94.11 |
| ^1B1u | 3 | 0.8038506 | 21.87389 | 176424.805 | 93.86 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6384344 | 17.37268 | 140120.162 | 99.18 |
| ^3B1u | 2 | 0.7136989 | 19.42074 | 156638.810 | 98.44 |
| ^3B1u | 3 | 0.7728386 | 21.03001 | 169618.468 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6154468 | 16.74716 | 135074.967 | 94.66 |
| ^1B2g | 2 | 0.7018682 | 19.09881 | 154042.270 | 95.07 |
| ^1B2g | 3 | 0.9911707 | 26.97113 | 217536.812 | 94.10 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5663404 | 15.41091 | 124297.360 | 98.83 |
| ^3B2g | 2 | 0.6946112 | 18.90133 | 152449.532 | 98.64 |
| ^3B2g | 3 | 0.9819881 | 26.72125 | 215521.467 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6154468 | 16.74716 | 135074.967 | 94.66 |
| ^1B3g | 2 | 0.7018682 | 19.09881 | 154042.270 | 95.07 |
| ^1B3g | 3 | 0.9911707 | 26.97113 | 217536.812 | 94.10 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5663404 | 15.41091 | 124297.360 | 98.83 |
| ^3B3g | 2 | 0.6946112 | 18.90133 | 152449.532 | 98.64 |
| ^3B3g | 3 | 0.9819881 | 26.72125 | 215521.467 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8319879 | 22.63954 | 182600.232 | 96.79 |
| ^1Au | 2 | 0.8338628 | 22.69056 | 183011.727 | 95.49 |
| ^1Au | 3 | 1.2136809 | 33.02594 | 266372.166 | 91.59 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8038497 | 21.87386 | 176424.607 | 99.12 |
| ^3Au | 2 | 0.8276744 | 22.52217 | 181653.531 | 98.60 |
| ^3Au | 3 | 1.1285415 | 30.70918 | 247686.237 | 31.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.2344176737
2 ^1Ag -107.2172622109
3 ^1Ag -107.1453544597
1 ^3Ag -107.3198671528
2 ^3Ag -107.2486512929
3 ^3Ag -107.1572075355
1 ^1B3u -107.3260489036
2 ^1B3u -107.2427238909
3 ^1B3u -107.0189870794
1 ^3B3u -107.4138715352
2 ^3B3u -107.2586625021
3 ^3B3u -107.0326846108
1 ^1B2u -107.3260489036
2 ^1B2u -107.2427238909
3 ^1B2u -107.0189870794
1 ^3B2u -107.4138715352
2 ^3B2u -107.2586625021
3 ^3B2u -107.0326846108
1 ^1B1g -107.0134059859
2 ^1B1g -107.0103173174
3 ^1B1g -106.8254128617
1 ^3B1g -107.0268178266
2 ^3B1g -107.0086801094
3 ^3B1g -106.7502927179
1 ^1B1u -107.2650490156
2 ^1B1u -107.2335305084
3 ^1B1u -107.1584844100
1 ^3B1u -107.3239005337
2 ^3B1u -107.2486360366
3 ^3B1u -107.1894963622
1 ^1B2g -107.3468881331
2 ^1B2g -107.2604667442
3 ^1B2g -106.9711643216
1 ^3B2g -107.3959945256
2 ^3B2g -107.2677237889
3 ^3B2g -106.9803469084
1 ^1B3g -107.3468881331
2 ^1B3g -107.2604667442
3 ^1B3g -106.9711643216
1 ^3B3g -107.3959945256
2 ^3B3g -107.2677237889
3 ^3B3g -106.9803469084
1 ^1Au -107.1303470912
2 ^1Au -107.1284721818
3 ^1Au -106.7486540716
1 ^3Au -107.1584853084
2 ^3Au -107.1346605799
3 ^3Au -106.8337934289
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4910.650 1154.945
Date and time (Linux) : Wed Oct 9 09:36:58 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 21 minutes 51 seconds
Total wall time used in DALTON: 19 minutes 15 seconds
Date and time (Linux) : Wed Oct 9 09:36:58 2019
Host name : nazare089.cluster
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