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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-17.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 11:35:05 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/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=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.700
*******************************************************************
*********** 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: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.85000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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: F _2 F _1 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.687537 0.000000 1.000000 0.000000
IC 7.687537 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 65740.04 MHz ( 2.192852 cm-1)
@ Nuclear repulsion energy : 47.647058823529 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F 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 0.30 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.425206 -2.147688 -0.704411
Huckel EHT eigenvalues for symmetry : 2
-0.907639
Huckel EHT eigenvalues for symmetry : 3
-0.907639
Huckel EHT eigenvalues for symmetry : 5
-26.417360 -1.310324 -0.365411
Huckel EHT eigenvalues for symmetry : 6
-0.552361
Huckel EHT eigenvalues for symmetry : 7
-0.552361
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:35:05 2019
Host name : nazare078.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 18
@ 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 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 -197.618221922 4.63D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.981226
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.189784326 1.10D+00 -5.72D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.975273
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.229433491 3.08D-01 -3.96D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.985281
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.232899495 6.14D-02 -3.47D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982110
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.233088757 6.25D-03 -1.89D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982653
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.233090564 6.23D-04 -1.81D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982599
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.233090583 7.33D-05 -1.90D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982603
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.233090583 5.19D-06 -3.28D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.982603
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.233090583 5.85D-07 -1.62D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.233090582943 5.85D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.37335671 -2.36310920 -0.97849277 0.69089089 0.82682172
1.86171042 2.76033538 3.40823596 4.67603376 6.56530504
7.81996248 8.68796548 9.16198269 11.58485624 14.09922961
22.04967828
2 B3u -1.07573970 0.76387824 2.18988742 3.76015031 6.79106245
6.95673192 8.81157389 9.50793922
3 B2u -1.07573970 0.76387824 2.18988742 3.76015031 6.79106245
6.95673192 8.81157389 9.50793922
4 B1g 1.86171042 6.56530504 8.68796548
5 B1u -26.37094428 -1.29646290 0.58103719 1.20301340 1.47130538
2.59111451 3.12487864 3.75162798 7.67768102 7.92406622
8.72901711 9.03735759 10.85548621 15.13761203 22.19223946
27.44395281
6 B2g -0.45833756 0.97233748 3.29417601 4.52069197 7.61567830
8.70718051 9.62916952 11.18520131
7 B3g -0.45833756 0.97233748 3.29417601 4.52069197 7.61567830
8.70718051 9.62916952 11.18520131
8 Au 2.59111451 8.72901711 9.03735759
E(LUMO) : 0.58103719 au (symmetry 5)
- E(HOMO) : -0.45833756 au (symmetry 6)
------------------------------------------
gap : 1.03937476 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.137 0.027
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.233090582943
@ Nuclear repulsion: 47.647058823529
@ Electronic energy: -245.880149406473
@ Final gradient norm: 0.000000585060
Date and time (Linux) : Wed Oct 9 11:35:05 2019
Host name : nazare078.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 F :s 0.7034 -0.0195 0.0107 0.0413 0.0325 -0.0000 -0.2374
2 F :s -0.0105 0.5938 0.2915 -0.1688 0.0770 -0.0000 -1.1555
3 F :s 0.0049 -0.0042 -0.0164 -0.5101 0.0150 0.0000 0.6409
4 F :s 0.0008 -0.1181 0.1840 1.9375 0.1946 -0.0000 -0.9125
5 F :pz -0.0065 -0.3384 0.6741 -0.1501 -0.0809 0.0000 0.4752
6 F :pz 0.0041 0.0546 -0.0358 -0.0909 -0.7196 -0.0000 -1.1569
7 F :pz 0.0022 0.0949 -0.0936 -0.0371 1.2610 0.0000 0.6677
8 F :dxx 0.0007 -0.0032 0.0027 -0.0487 -0.0092 -0.0010 0.0820
9 F :dyy 0.0007 -0.0032 0.0027 -0.0487 -0.0092 0.0010 0.0820
10 F :dzz 0.0011 0.0130 -0.0142 -0.0587 0.0218 0.0000 0.0785
11 F :dxx 0.0016 -0.0069 -0.0031 -0.3663 0.0234 0.3105 0.7136
12 F :dyy 0.0016 -0.0069 -0.0031 -0.3663 0.0234 -0.3105 0.7136
13 F :dzz 0.0011 0.0137 -0.0266 -0.3865 0.0042 0.0000 0.0887
14 F :fxxz -0.0001 0.0005 -0.0025 -0.0014 0.0529 -0.0070 0.0674
15 F :fyyz -0.0001 0.0005 -0.0025 -0.0014 0.0529 0.0070 0.0674
16 F :fzzz 0.0000 -0.0059 0.0039 0.0086 0.0488 -0.0000 0.0796
Orbital 8 9 10 11 12 13
1 F :s 0.6288 0.2935 -0.0000 -0.2193 0.0000 -0.1320
2 F :s 2.7752 1.1915 -0.0000 -0.9463 0.0000 -0.3988
3 F :s -0.6883 0.0407 0.0000 0.3266 -0.0000 0.3469
4 F :s 0.1769 -0.6198 -0.0000 -0.0916 0.0000 -0.0925
5 F :pz 0.9868 -2.1346 0.0000 0.7511 -0.0000 -0.0273
6 F :pz -1.7560 3.3482 0.0000 -0.8041 -0.0000 3.5301
7 F :pz 0.1923 0.4211 -0.0000 0.0455 -0.0000 -0.5284
8 F :dxx -0.1075 -0.0243 -0.0404 -0.1264 0.4056 0.0898
9 F :dyy -0.1075 -0.0243 0.0404 -0.1264 -0.4056 0.0898
10 F :dzz -0.0974 -0.0259 0.0000 0.4538 -0.0000 -0.0907
11 F :dxx -0.4561 0.1008 0.0734 0.3336 -0.1755 0.0841
12 F :dyy -0.4561 0.1008 -0.0734 0.3336 0.1755 0.0841
13 F :dzz -0.8181 -0.4421 0.0000 -0.0448 -0.0000 0.0178
14 F :fxxz 0.1175 -0.1946 0.3142 0.1300 0.0301 -0.5884
15 F :fyyz 0.1175 -0.1946 -0.3142 0.1300 -0.0301 -0.5884
16 F :fzzz 0.1185 -0.2997 -0.0000 -0.0357 0.0000 -0.5612
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6774 -0.1618 0.1699 -2.4331 -0.3309 0.0000 0.0188
2 F :px -0.0054 -0.8357 0.2537 3.9546 -0.1785 -0.0000 3.1329
3 F :px -0.0835 0.8215 -0.1451 0.2526 0.1776 0.0000 -0.3844
4 F :dxz -0.0160 0.0107 0.0161 0.0209 -0.3700 -0.0000 -0.1323
5 F :dxz -0.0302 0.0380 0.6160 0.0786 0.2465 0.0000 0.0813
6 F :fxxx -0.0009 0.0599 -0.0139 -0.2874 -0.0138 -0.1400 -0.5560
7 F :fxyy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 0.4201 -0.5560
8 F :fxzz 0.0068 0.0558 -0.0056 -0.3099 0.3749 0.0000 -0.4408
Orbital 8
1 F :px -0.1076
2 F :px 0.2066
3 F :px 0.0364
4 F :dxz 0.7534
5 F :dxz -0.3808
6 F :fxxx -0.1136
7 F :fxyy -0.1136
8 F :fxzz 0.2148
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6774 -0.1618 0.1699 -2.4331 -0.3309 0.0000 0.0188
2 F :py -0.0054 -0.8357 0.2537 3.9546 -0.1785 -0.0000 3.1329
3 F :py -0.0835 0.8215 -0.1451 0.2526 0.1776 -0.0000 -0.3844
4 F :dyz -0.0160 0.0107 0.0161 0.0209 -0.3700 0.0000 -0.1323
5 F :dyz -0.0302 0.0380 0.6160 0.0786 0.2465 -0.0000 0.0813
6 F :fxxy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 0.4201 -0.5560
7 F :fyyy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 -0.1400 -0.5560
8 F :fyzz 0.0068 0.0558 -0.0056 -0.3099 0.3749 0.0000 -0.4408
Orbital 8
1 F :py -0.1076
2 F :py 0.2066
3 F :py 0.0364
4 F :dyz 0.7534
5 F :dyz -0.3808
6 F :fxxy -0.1136
7 F :fyyy -0.1136
8 F :fyzz 0.2148
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0019 -0.0809 0.8112
2 F :dxy 0.6209 0.1469 -0.3511
3 F :fxyz -0.0141 0.6285 0.0602
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7025 0.0044 -0.0361 0.0364 0.0465 -0.0000 0.1280
2 F :s -0.0143 0.6812 -0.4346 -0.0234 0.5912 -0.0000 0.3080
3 F :s 0.0048 -0.0003 0.0592 0.4641 0.8645 -0.0000 0.7894
4 F :s -0.0016 0.1088 -4.2771 -4.5368 -11.6118 0.0000 -0.7471
5 F :pz -0.0061 0.2701 0.0882 0.7003 -0.5123 -0.0000 -1.0955
6 F :pz 0.0094 -0.0281 0.1575 0.3016 0.6279 0.0000 -0.7408
7 F :pz 0.0034 -0.0585 2.6123 0.8208 4.1379 -0.0000 -0.2266
8 F :dxx 0.0008 0.0021 0.0012 0.0332 0.0747 -0.0028 0.0648
9 F :dyy 0.0008 0.0021 0.0012 0.0332 0.0747 0.0028 0.0648
10 F :dzz 0.0010 -0.0030 0.0096 0.0437 0.0492 -0.0000 0.0565
11 F :dxx 0.0017 0.0057 0.0797 0.3042 0.7279 0.4214 0.3600
12 F :dyy 0.0017 0.0057 0.0797 0.3042 0.7279 -0.4214 0.3600
13 F :dzz 0.0001 -0.0073 -0.1200 0.4725 0.2656 -0.0000 1.5179
14 F :fxxz -0.0002 0.0003 0.0048 -0.0230 -0.0326 0.0001 -0.0462
15 F :fyyz -0.0002 0.0003 0.0048 -0.0230 -0.0326 -0.0001 -0.0462
16 F :fzzz -0.0003 0.0018 0.0254 -0.0238 0.0303 -0.0000 -0.0960
Orbital 8 9 10 11 12
1 F :s 0.4407 -0.1714 -0.1350 0.0000 0.0000
2 F :s 2.2331 -0.7831 -0.6446 0.0000 -0.0000
3 F :s -1.3259 -1.0462 0.1642 0.0000 0.0000
4 F :s 8.0062 0.3669 -1.3753 -0.0000 -0.0000
5 F :pz -0.3997 -2.1358 0.9728 0.0000 0.0000
6 F :pz 0.3983 4.7748 -2.3516 -0.0000 -0.0000
7 F :pz -2.3456 1.0991 0.4251 -0.0000 0.0000
8 F :dxx -0.1379 -0.1156 -0.0826 0.2808 0.3066
9 F :dyy -0.1379 -0.1156 -0.0826 -0.2808 -0.3066
10 F :dzz -0.1243 0.0062 0.0890 -0.0000 0.0000
11 F :dxx -1.2845 -0.3622 0.3125 -0.0833 -0.2722
12 F :dyy -1.2845 -0.3622 0.3125 0.0833 0.2722
13 F :dzz -0.7709 -1.7005 -0.1437 0.0000 0.0000
14 F :fxxz -0.0296 0.0969 0.0408 -0.3057 0.3107
15 F :fyyz -0.0296 0.0969 0.0408 0.3057 -0.3107
16 F :fzzz -0.0378 0.0196 0.5530 0.0000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7750 -0.2392 -0.8690 2.5134 -0.0000 -0.1757 -0.6521
2 F :px 0.0122 -0.8354 0.8542 -4.7589 0.0000 -1.3906 4.5675
3 F :px 0.1337 1.6685 -0.6111 -0.2242 -0.0000 0.6818 -0.1786
4 F :dxz 0.0035 0.0140 -0.0194 -0.0135 -0.0000 0.6021 0.4678
5 F :dxz 0.0021 -0.0704 1.2992 0.8599 0.0000 -0.8859 -1.0390
6 F :fxxx 0.0009 0.0553 -0.0748 0.2989 -0.1491 0.2590 -0.6092
7 F :fxyy 0.0009 0.0553 -0.0748 0.2989 0.4473 0.2590 -0.6092
8 F :fxzz 0.0010 0.0657 -0.1274 0.3327 -0.0000 0.5526 -0.3137
Orbital 8
1 F :px 0.7064
2 F :px -1.7304
3 F :px -0.3227
4 F :dxz 0.3927
5 F :dxz 1.0699
6 F :fxxx 0.2102
7 F :fxyy 0.2102
8 F :fxzz -0.7182
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7750 -0.2392 -0.8690 2.5134 0.0000 -0.1757 -0.6521
2 F :py 0.0122 -0.8354 0.8542 -4.7589 0.0000 -1.3906 4.5675
3 F :py 0.1337 1.6685 -0.6111 -0.2242 -0.0000 0.6818 -0.1786
4 F :dyz 0.0035 0.0140 -0.0194 -0.0135 0.0000 0.6021 0.4678
5 F :dyz 0.0021 -0.0704 1.2992 0.8599 -0.0000 -0.8859 -1.0390
6 F :fxxy 0.0009 0.0553 -0.0748 0.2989 0.4473 0.2590 -0.6092
7 F :fyyy 0.0009 0.0553 -0.0748 0.2989 -0.1491 0.2590 -0.6092
8 F :fyzz 0.0010 0.0657 -0.1274 0.3327 -0.0000 0.5526 -0.3137
Orbital 8
1 F :py 0.7064
2 F :py -1.7304
3 F :py -0.3227
4 F :dyz 0.3927
5 F :dyz 1.0699
6 F :fxxy 0.2102
7 F :fyyy 0.2102
8 F :fyzz -0.7182
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0055 -0.5616 -0.6131
2 F :dxy 0.8429 0.1666 0.5445
3 F :fxyz 0.0002 0.6115 -0.6214
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:35:05 2019
Host name : nazare078.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 -26.3734
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3709
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 : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -198.7098286736591604
Iter. 1: Coupled cluster CC2 energy : -198.7097970899338009
Iter. 2: Coupled cluster CC2 energy : -198.7116869350304853
Iter. 3: Coupled cluster CC2 energy : -198.7118250641505313
Iter. 4: Coupled cluster CC2 energy : -198.7117981406707941
Iter. 5: Coupled cluster CC2 energy : -198.7117977580149670
Iter. 6: Coupled cluster CC2 energy : -198.7117980320724371
Iter. 7: Coupled cluster CC2 energy : -198.7117980667984796
Iter. 8: Coupled cluster CC2 energy : -198.7117980634714627
CC2 energy converged to within 0.10D-07 is -198.711798063471
Final 2-norm of the CC vector function: 3.82594326D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.2330905829
Total MP2 energy: -198.7098286737
Total CC2 energy: -198.7117980635
+--------------------------------------------+
! 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: 12175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9885923724 26.9009668727
2 1.0826893351 29.4614754771
3 1.2280123220 33.4159151091
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.723205691061793
@@ 1 2 -197.629108728383869
@@ 1 3 -197.483785741449282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7820 %
Double Excitation Contribution : 2.2180 %
||T1||/||T2|| : 6.6397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.695761 |
| 7 7 | 1 1 | 62 | | 0.695761 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.029930 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.029930 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.039964 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.039964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197770
Printed all double excitations greater than 0.029786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0442 %
Double Excitation Contribution : 2.9558 %
||T1||/||T2|| : 5.7299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.659348 |
| 7 7 | 1 1 | 62 | | 0.659348 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.040495 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.065834 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.040495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0970 %
Double Excitation Contribution : 2.9030 %
||T1||/||T2|| : 5.7834
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 | | 0.950998 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.034660 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.046696 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.046696 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.043102 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.034628 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.034628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.197076
Printed all double excitations greater than 0.034076
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9228180071 25.1111553462
2 0.9613870515 26.1606724315
3 1.1637951120 31.6684759342
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.788980056404029
@@ 1 2 -197.750411012019839
@@ 1 3 -197.548002951475240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3602 %
Double Excitation Contribution (+/-): 0.3010 % / 0.3388 %
||T1||/||T2|| : 12.4620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.676004 |
| 7 7 | 1 1 | 62 | | 0.676004 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.026720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.015997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2128 %
Double Excitation Contribution (+/-): 0.2382 % / 0.5490 %
||T1||/||T2|| : 11.2265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.696052 |
| 7 7 | 1 1 | 62 | | -0.696052 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.031877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0470 %
Double Excitation Contribution (+/-): 0.3142 % / 0.6388 %
||T1||/||T2|| : 10.1945
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 | | 0.954925 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022840 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022840 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.026718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019525
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6236206153 16.9695801638
2 1.0349943458 28.1636287993
3 1.2534634419 34.1084753107
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.088177448185036
@@ 2 2 -197.676803717648852
@@ 2 3 -197.458334621569350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9995 %
Double Excitation Contribution : 3.0005 %
||T1||/||T2|| : 5.6858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.975437 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.039406 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.045636 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.061399 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.038099 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.053874 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | 0.035068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8141 %
Double Excitation Contribution : 2.1859 %
||T1||/||T2|| : 6.6893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.944821 |
| 5 6 | 3 1 | 40 | | -0.236862 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.034975 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | 0.030014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8822 %
Double Excitation Contribution : 4.1178 %
||T1||/||T2|| : 4.8254
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 | | -0.961967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.053471 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.054923 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.047140 |
| 6 1 1 5 | 5 8 1 1 | 5 50 | 8321 | 0.042792 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | 0.041574 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.056047 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.056560 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.045164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195839
Printed all double excitations greater than 0.040585
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5915350448 16.0964873767
2 0.9796374652 26.6572914520
3 1.2152445632 33.0684867171
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.120263018707107
@@ 2 2 -197.732160598272316
@@ 2 3 -197.496553500316054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0150 %
Double Excitation Contribution (+/-): 0.3179 % / 0.6671 %
||T1||/||T2|| : 10.0261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.973320 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.029971 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.024156 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.025629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2755 %
Double Excitation Contribution (+/-): 0.2227 % / 0.5018 %
||T1||/||T2|| : 11.7060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.939005 |
| 5 6 | 3 1 | 40 | | -0.244952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.003661 |
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.008321 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.004925 |
| 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.006615 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | 0.004454 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | 0.006451 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004454 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.006451 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.007120 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.011146 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.009174 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.010640 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.005674 |
| 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.005051 |
| 2 5 1 5 | 2 9 2 1 | 9 49 | (+) 2601 | -0.004615 |
| 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | -0.005581 |
| 2 5 1 5 | 6 9 2 1 | 13 49 | (+) 2605 | 0.003740 |
| 2 5 1 5 | 7 11 1 1 | 7 51 | (-) 2707 | 0.003797 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | -0.005061 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | 0.007590 |
| 2 5 1 5 | 1 12 2 1 | 8 52 | (+) 2762 | 0.003643 |
| 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | 0.006377 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | -0.005286 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.005466 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | -0.005113 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005580 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.007605 |
| 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.005715 |
| 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | 0.005983 |
| 1 5 2 5 | 5 9 1 1 | 19 49 | (+) 2611 | 0.007476 |
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.010109 |
| 1 5 2 5 | 7 9 1 1 | 21 49 | (+) 2613 | 0.005114 |
| 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | 0.004015 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | -0.005518 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | 0.004184 |
| 1 5 2 5 | 9 13 1 1 | 23 53 | (+) 2831 | 0.003553 |
| 6 5 5 5 | 3 7 1 1 | 33 47 | (+) 2517 | 0.003515 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.013910 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | -0.007032 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | 0.006090 |
| 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.006118 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.004488 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.006521 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.009654 |
| 5 5 6 5 | 13 7 1 1 | 50 47 | (+) 2534 | -0.004045 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.012880 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.015844 |
| 5 5 6 5 | 4 8 1 1 | 41 48 | (-) 2579 | -0.003954 |
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.005157 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | -0.004977 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | 0.006665 |
| 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.003789 |
| 5 5 6 5 | 12 12 1 1 | 49 52 | (+) 2803 | -0.003568 |
| 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | 0.005373 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | -0.006298 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | 0.006841 |
| 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | -0.003777 |
| 8 7 7 7 | 3 4 1 1 | 54 65 | (+) 3510 | 0.003643 |
| 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.006377 |
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.008910 |
| 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.004969 |
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.007644 |
| 6 5 1 1 | 3 6 2 2 | 10 20 | (+) 6706 | -0.004538 |
| 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.006548 |
| 6 5 1 1 | 4 6 2 2 | 11 20 | (-) 6707 | 0.005047 |
| 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | -0.007329 |
| 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.004426 |
| 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.012537 |
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.010353 |
| 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.006344 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.004522 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.014682 |
| 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | 0.005260 |
| 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | 0.005484 |
| 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.009372 |
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.009141 |
| 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.005138 |
| 5 5 2 1 | 12 7 1 2 | 26 21 | (+) 6776 | -0.004078 |
| 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | -0.004738 |
| 5 5 2 1 | 2 10 1 2 | 16 24 | (+) 6928 | 0.004251 |
| 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.010811 |
| 1 5 6 1 | 12 4 1 2 | 50 18 | (-) 6638 | -0.003533 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.007580 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.008839 |
| 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | 0.004507 |
| 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.009128 |
| 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004238 |
| 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.008152 |
| 6 1 1 5 | 1 10 1 1 | 1 52 | (-) 8425 | -0.003588 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.004185 |
| 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | 0.003523 |
| 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004182 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004231 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.004208 |
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004678 |
| 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.004119 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.009857 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005128 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.006157 |
| 4 1 7 5 | 2 13 1 1 | 53 55 | (-) 8639 | 0.003509 |
| 6 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | -0.005361 |
| 6 2 1 6 | 7 2 1 1 | 7 57 | (+) 8701 | 0.003623 |
| 4 2 7 6 | 3 1 1 1 | 54 56 | (-) 8694 | -0.003577 |
| 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.003523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.003405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7848 %
Double Excitation Contribution (+/-): 0.3804 % / 0.8348 %
||T1||/||T2|| : 9.0162
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 | | -0.892964 |
| 2 1 | 1 2 | 8 | | -0.338608 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.024499 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | 0.022630 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.023117 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.025423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022047
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6236206153 16.9695801638
2 1.0349943458 28.1636287993
3 1.2534634419 34.1084753107
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.088177448185036
@@ 3 2 -197.676803717648852
@@ 3 3 -197.458334621569378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9995 %
Double Excitation Contribution : 3.0005 %
||T1||/||T2|| : 5.6858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.975437 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.045636 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.053874 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.061399 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.038099 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.039406 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | 0.035068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8141 %
Double Excitation Contribution : 2.1859 %
||T1||/||T2|| : 6.6893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.944821 |
| 5 7 | 3 1 | 43 | | -0.236862 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.034975 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | 0.030014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8822 %
Double Excitation Contribution : 4.1178 %
||T1||/||T2|| : 4.8254
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 | | -0.961967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.053471 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.047140 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.054923 |
| 7 1 1 5 | 3 12 1 1 | 3 54 | 8535 | 0.042792 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | 0.041574 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.045164 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.056047 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.056560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195839
Printed all double excitations greater than 0.040585
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5915350448 16.0964873767
2 0.9796374652 26.6572914520
3 1.2152445632 33.0684867171
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.120263018707107
@@ 3 2 -197.732160598272316
@@ 3 3 -197.496553500316082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0150 %
Double Excitation Contribution (+/-): 0.3179 % / 0.6671 %
||T1||/||T2|| : 10.0261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.973320 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.025629 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.029971 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.024156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019850
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2755 %
Double Excitation Contribution (+/-): 0.2227 % / 0.5018 %
||T1||/||T2|| : 11.7060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.939005 |
| 5 7 | 3 1 | 43 | | -0.244952 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.008321 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004454 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.006451 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.004925 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | -0.004454 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | -0.006451 |
| 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.006615 |
| 5 1 7 1 | 12 13 1 2 | 52 26 | (+) 1402 | 0.003661 |
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.007605 |
| 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.005715 |
| 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | 0.005983 |
| 3 5 1 5 | 1 13 1 1 | 1 53 | (+) 2809 | 0.003740 |
| 3 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.007476 |
| 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | 0.004015 |
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.010109 |
| 4 5 2 5 | 2 13 1 1 | 16 53 | (+) 2824 | 0.005114 |
| 1 5 3 5 | 3 8 1 1 | 20 48 | (+) 2558 | 0.003643 |
| 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.006377 |
| 1 5 3 5 | 4 11 1 1 | 21 51 | (+) 2721 | 0.003515 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.015844 |
| 1 5 3 5 | 5 12 1 1 | 22 52 | (-) 2776 | -0.003954 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.013910 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | -0.004977 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | 0.006665 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | -0.007032 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | 0.006090 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.004488 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.006521 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.009654 |
| 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.003789 |
| 8 5 6 5 | 1 11 1 1 | 38 51 | (+) 2738 | -0.004045 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.009174 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.010640 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.007120 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.011146 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.005674 |
| 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.005051 |
| 5 5 7 5 | 11 12 1 1 | 51 52 | (+) 2805 | -0.004615 |
| 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | -0.005581 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.005157 |
| 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | 0.007590 |
| 3 6 1 6 | 2 1 1 1 | 2 55 | (-) 2918 | 0.003797 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | -0.005286 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | 0.005466 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | -0.005518 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | 0.004184 |
| 3 6 1 6 | 4 3 2 1 | 11 57 | (+) 3035 | 0.003553 |
| 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | 0.006841 |
| 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | 0.006118 |
| 7 6 5 6 | 7 2 1 1 | 37 56 | (+) 3007 | -0.003568 |
| 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | 0.005373 |
| 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | -0.003777 |
| 5 6 7 6 | 10 1 1 1 | 50 55 | (+) 2966 | -0.003643 |
| 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | -0.006377 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | -0.005113 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | 0.005580 |
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.007644 |
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.008910 |
| 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.004969 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.012880 |
| 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | 0.005061 |
| 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | 0.006298 |
| 7 5 1 1 | 1 10 1 2 | 1 24 | (+) 6913 | -0.004538 |
| 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.006548 |
| 7 5 1 1 | 2 10 1 2 | 2 24 | (-) 6914 | 0.005047 |
| 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | -0.007329 |
| 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.009372 |
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.009141 |
| 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.005138 |
| 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.012537 |
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.010353 |
| 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.006344 |
| 7 5 1 1 | 7 14 1 2 | 7 28 | (+) 7135 | 0.004251 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.004522 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.014682 |
| 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | 0.005260 |
| 8 5 2 1 | 3 11 1 2 | 17 25 | (+) 6983 | -0.004078 |
| 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | 0.005484 |
| 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.008839 |
| 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | 0.004507 |
| 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | -0.004738 |
| 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.010811 |
| 4 5 6 1 | 3 8 1 2 | 41 22 | (-) 6845 | -0.003533 |
| 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.009128 |
| 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.004426 |
| 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004238 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.004185 |
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.006157 |
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004678 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.009857 |
| 4 1 6 5 | 1 13 1 1 | 39 55 | (-) 8625 | -0.003588 |
| 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.003523 |
| 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.008152 |
| 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | -0.003523 |
| 7 2 1 6 | 4 5 1 1 | 4 60 | (-) 8860 | -0.005361 |
| 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.004208 |
| 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.004119 |
| 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004182 |
| 1 2 7 6 | 3 4 1 1 | 44 59 | (-) 8846 | 0.003509 |
| 1 2 7 6 | 11 5 1 1 | 52 60 | (-) 8908 | -0.003577 |
| 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.007580 |
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005128 |
| 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004231 |
| 6 1 3 6 | 3 9 1 1 | 16 47 | (+) 11114 | -0.003623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.003405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7848 %
Double Excitation Contribution (+/-): 0.3804 % / 0.8348 %
||T1||/||T2|| : 9.0162
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 | | -0.892964 |
| 3 1 | 1 2 | 8 | | -0.338608 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.024499 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | 0.022630 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.023117 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.025423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.198781
Printed all double excitations greater than 0.022047
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9844519114 26.7882991983
2 0.9885924387 26.9009686762
3 1.3343594891 36.3097687316
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.727346152035324
@@ 4 2 -197.723205624782935
@@ 4 3 -197.377438574390510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5615 %
Double Excitation Contribution : 2.4385 %
||T1||/||T2|| : 6.3252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.693861 |
| 7 6 | 1 1 | 24 | | -0.693856 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.035966 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.035966 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.035966 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.035966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197546
Printed all double excitations greater than 0.031232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3923 %
Double Excitation Contribution : 2.6077 %
||T1||/||T2|| : 6.1113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.694370 |
| 7 6 | 1 1 | 24 | | 0.694376 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.041836 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.037929 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.037928 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.041835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197375
Printed all double excitations greater than 0.032297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9321 %
Double Excitation Contribution : 4.0679 %
||T1||/||T2|| : 4.8562
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 | | 0.689922 |
| 3 2 | 1 1 | 7 | | 0.689896 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 6 2 1 1 | 12 44 | 9951 | 0.040912 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.043578 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | 10434 | 0.040913 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.043578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195890
Printed all double excitations greater than 0.040338
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9613875575 26.1606862012
2 0.9854731908 26.8160896227
3 1.3208834763 35.9430677714
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.750410505992932
@@ 4 2 -197.726324872701326
@@ 4 3 -197.390914587127099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2128 %
Double Excitation Contribution (+/-): 0.2382 % / 0.5489 %
||T1||/||T2|| : 11.2266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.696050 |
| 7 6 | 1 1 | 24 | | 0.696055 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 1 2 | 31 9 | (-) 463 | 0.005223 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.004778 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 787 | 0.003578 |
| 7 1 5 2 | 1 1 1 1 | 31 15 | (-) 787 | 0.005114 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 949 | 0.006893 |
| 7 1 5 2 | 1 6 1 1 | 31 20 | (-) 1057 | -0.004999 |
| 3 6 1 5 | 2 1 2 1 | 9 31 | (-) 1629 | -0.005223 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1635 | 0.006893 |
| 4 6 2 5 | 3 1 1 1 | 17 31 | (-) 1637 | -0.004999 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1648 | 0.003578 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (-) 1648 | -0.005114 |
| 8 6 6 5 | 1 1 1 1 | 38 31 | (-) 1658 | 0.003564 |
| 8 6 6 5 | 2 1 1 1 | 39 31 | (-) 1659 | 0.004066 |
| 5 6 7 5 | 1 1 1 1 | 41 31 | (-) 1661 | -0.004435 |
| 5 6 7 5 | 12 1 1 1 | 52 31 | (-) 1672 | -0.005540 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.004778 |
| 7 5 5 6 | 1 1 1 1 | 31 38 | (-) 2029 | 0.005540 |
| 7 5 5 6 | 1 4 1 1 | 31 41 | (-) 2191 | -0.003564 |
| 7 5 5 6 | 1 5 1 1 | 31 42 | (-) 2245 | -0.004066 |
| 7 5 5 6 | 1 7 1 1 | 31 44 | (-) 2353 | -0.004435 |
| 8 5 6 6 | 1 7 1 1 | 38 44 | (+) 2360 | 0.003930 |
| 8 5 6 6 | 3 7 1 1 | 40 44 | (+) 2362 | -0.004249 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.007137 |
| 2 1 3 1 | 1 4 1 2 | 14 17 | (+) 3522 | 0.004038 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.004712 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.004712 |
| 4 2 1 2 | 2 4 1 1 | 2 30 | (+) 3991 | 0.004038 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.007137 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.008480 |
| 3 5 2 5 | 5 3 1 1 | 11 43 | (-) 4481 | 0.003615 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012092 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (-) 4514 | 0.011356 |
| 3 5 2 5 | 3 4 1 1 | 9 44 | (+) 4516 | -0.005156 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (+) 4521 | -0.004839 |
| 2 5 3 5 | 1 4 1 1 | 14 44 | (-) 4521 | 0.008768 |
| 2 5 3 5 | 2 4 1 1 | 15 44 | (+) 4522 | 0.004735 |
| 2 5 3 5 | 3 4 1 1 | 16 44 | (-) 4523 | -0.005062 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (+) 4494 | -0.006046 |
| 7 5 6 5 | 1 3 1 1 | 24 43 | (-) 4494 | 0.008519 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (+) 4495 | -0.007267 |
| 7 5 6 5 | 2 3 1 1 | 25 43 | (-) 4495 | 0.009186 |
| 7 5 6 5 | 5 3 1 1 | 28 43 | (-) 4498 | -0.003756 |
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.016905 |
| 6 5 7 5 | 7 3 1 1 | 37 43 | (-) 4507 | 0.012459 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | 0.014968 |
| 6 5 7 5 | 6 4 1 1 | 36 44 | (+) 4543 | -0.005036 |
| 6 5 7 5 | 7 4 1 1 | 37 44 | (+) 4544 | 0.004765 |
| 4 6 1 6 | 3 2 2 1 | 6 56 | (-) 4957 | 0.003615 |
| 4 6 1 6 | 2 3 1 1 | 2 57 | (-) 4990 | 0.012459 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.008480 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (+) 4997 | -0.004839 |
| 3 6 2 6 | 3 3 1 1 | 9 57 | (-) 4997 | 0.008768 |
| 3 6 2 6 | 4 3 1 1 | 10 57 | (+) 4998 | 0.004735 |
| 3 6 2 6 | 5 3 1 1 | 11 57 | (-) 4999 | -0.005062 |
| 3 6 2 6 | 5 7 1 1 | 11 61 | (+) 5147 | -0.004765 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (+) 4970 | -0.006046 |
| 2 6 3 6 | 6 2 1 1 | 19 56 | (-) 4970 | 0.008519 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (+) 4971 | -0.007268 |
| 2 6 3 6 | 7 2 1 1 | 20 56 | (-) 4971 | 0.009187 |
| 2 6 3 6 | 4 5 1 1 | 17 59 | (+) 5079 | 0.005036 |
| 8 6 5 6 | 3 2 1 1 | 23 56 | (-) 4974 | -0.003756 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | 0.014968 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.016904 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.012092 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (-) 4983 | 0.011356 |
| 6 6 7 6 | 4 2 1 1 | 34 56 | (+) 4985 | -0.005156 |
| 8 5 1 1 | 3 13 2 1 | 6 13 | (-) 8798 | 0.006171 |
| 8 5 1 1 | 1 12 1 2 | 1 26 | (-) 9274 | 0.006171 |
| 7 5 2 1 | 2 12 1 1 | 8 12 | (-) 8763 | 0.004710 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (+) 8764 | -0.003821 |
| 7 5 2 1 | 3 12 1 1 | 9 12 | (-) 8764 | 0.005684 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (+) 8765 | 0.004276 |
| 7 5 2 1 | 4 12 1 1 | 10 12 | (-) 8765 | -0.006054 |
| 7 5 2 1 | 7 13 1 1 | 13 13 | (-) 8805 | 0.007238 |
| 7 5 2 1 | 4 11 1 2 | 10 25 | (-) 9246 | 0.004710 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (+) 9247 | -0.003821 |
| 7 5 2 1 | 5 11 1 2 | 11 25 | (-) 9247 | 0.005684 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (+) 9248 | 0.004276 |
| 7 5 2 1 | 6 11 1 2 | 12 25 | (-) 9248 | -0.006054 |
| 7 5 2 1 | 2 12 1 2 | 8 26 | (-) 9281 | 0.007858 |
| 6 5 3 1 | 2 12 1 2 | 15 26 | (-) 9288 | 0.007238 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | 0.012012 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | -0.011894 |
| 3 5 6 1 | 1 12 1 1 | 24 12 | (+) 8779 | -0.004558 |
| 3 5 6 1 | 1 12 1 1 | 24 12 | (-) 8779 | 0.004058 |
| 3 5 6 1 | 3 12 1 1 | 26 12 | (+) 8781 | -0.003563 |
| 3 5 6 1 | 3 12 1 1 | 26 12 | (-) 8781 | 0.004277 |
| 3 5 6 1 | 3 13 1 1 | 26 13 | (-) 8818 | 0.009154 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.008790 |
| 3 5 6 1 | 5 13 1 1 | 28 13 | (-) 8820 | 0.004643 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | 0.012012 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | -0.011894 |
| 3 5 6 1 | 3 11 1 2 | 26 25 | (+) 9262 | -0.004558 |
| 3 5 6 1 | 3 11 1 2 | 26 25 | (-) 9262 | 0.004058 |
| 3 5 6 1 | 5 11 1 2 | 28 25 | (+) 9264 | -0.003562 |
| 3 5 6 1 | 5 11 1 2 | 28 25 | (-) 9264 | 0.004277 |
| 3 5 6 1 | 5 12 1 2 | 28 26 | (-) 9301 | 0.007476 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.007401 |
| 3 5 6 1 | 7 12 1 2 | 30 26 | (-) 9303 | 0.004133 |
| 2 5 7 1 | 6 12 1 1 | 36 12 | (-) 8791 | 0.007858 |
| 2 5 7 1 | 3 13 1 1 | 33 13 | (-) 8825 | 0.007476 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.007401 |
| 2 5 7 1 | 5 13 1 1 | 35 13 | (-) 8827 | 0.004133 |
| 2 5 7 1 | 5 12 1 2 | 35 26 | (-) 9308 | 0.009154 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.008790 |
| 2 5 7 1 | 7 12 1 2 | 37 26 | (-) 9310 | 0.004643 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.003915 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | 0.004449 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.003915 |
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | 0.004449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.003549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1240 %
Double Excitation Contribution (+/-): 0.2556 % / 0.6204 %
||T1||/||T2|| : 10.6372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.699572 |
| 7 6 | 1 1 | 24 | | -0.699569 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.020110 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.020110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6159 %
Double Excitation Contribution (+/-): 0.4237 % / 0.9604 %
||T1||/||T2|| : 8.4411
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 | | 0.695386 |
| 3 2 | 1 1 | 7 | | 0.695356 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.005034 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.005823 |
| 8 2 6 1 | 2 1 1 1 | 39 1 | (-) 39 | 0.004743 |
| 8 2 6 1 | 3 1 1 1 | 40 1 | (+) 40 | -0.005279 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | -0.020885 |
| 8 2 6 1 | 3 1 1 2 | 40 8 | (+) 418 | 0.006814 |
| 5 2 7 1 | 2 1 1 2 | 42 8 | (+) 420 | 0.004857 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 757 | 0.005823 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 1027 | -0.005034 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 935 | 0.005825 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 1041 | 0.007563 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 1041 | 0.005825 |
| 8 1 6 2 | 2 4 1 1 | 39 18 | (-) 957 | -0.005373 |
| 3 5 1 6 | 1 5 1 1 | 1 42 | (-) 2215 | -0.004743 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | -0.020887 |
| 3 5 1 6 | 1 6 1 1 | 1 43 | (+) 2269 | -0.005279 |
| 3 5 1 6 | 1 6 2 1 | 8 43 | (+) 2276 | 0.006814 |
| 3 5 1 6 | 1 8 2 1 | 8 45 | (+) 2384 | 0.004857 |
| 4 5 2 6 | 1 5 1 1 | 15 42 | (-) 2229 | 0.005373 |
| 4 1 1 1 | 2 13 2 1 | 5 13 | (+) 3365 | -0.005567 |
| 4 1 1 1 | 2 13 2 1 | 5 13 | (-) 3365 | 0.008479 |
| 4 1 1 1 | 2 13 1 2 | 2 26 | (-) 3843 | -0.005840 |
| 3 1 2 1 | 1 13 1 1 | 7 13 | (-) 3367 | -0.005839 |
| 3 1 2 1 | 4 12 1 2 | 10 25 | (-) 3814 | 0.007375 |
| 3 1 2 1 | 5 12 1 2 | 11 25 | (+) 3815 | -0.007722 |
| 3 1 2 1 | 5 12 1 2 | 11 25 | (-) 3815 | 0.008862 |
| 2 1 3 1 | 2 12 1 1 | 15 12 | (-) 3338 | 0.007374 |
| 2 1 3 1 | 3 12 1 1 | 16 12 | (+) 3339 | -0.007721 |
| 2 1 3 1 | 3 12 1 1 | 16 12 | (-) 3339 | 0.008861 |
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | 0.019026 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | 0.006084 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | -0.017756 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (-) 3855 | 0.017086 |
| 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.011880 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | 0.019027 |
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.012405 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | -0.017755 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (-) 3386 | 0.017085 |
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.012407 |
| 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.011878 |
| 6 1 7 1 | 7 12 1 1 | 37 12 | (+) 3360 | -0.005866 |
| 6 1 7 1 | 7 12 1 2 | 37 25 | (+) 3841 | -0.005568 |
| 6 1 7 1 | 7 12 1 2 | 37 25 | (-) 3841 | 0.008480 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | 0.006084 |
| 3 2 2 2 | 5 3 1 1 | 11 29 | (+) 3963 | 0.005866 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | 0.005852 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | 0.012429 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | 0.005852 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | 0.012430 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (+) 8778 | -0.007686 |
| 4 5 5 1 | 3 12 1 1 | 23 12 | (-) 8778 | 0.007224 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | 0.005963 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (+) 9261 | -0.007686 |
| 3 5 6 1 | 2 11 1 2 | 25 25 | (-) 9261 | 0.007224 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | 0.006439 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | 0.006439 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | 0.005962 |
| 8 1 1 5 | 2 3 1 1 | 2 45 | (+) 9978 | -0.010516 |
| 8 1 1 5 | 2 3 1 1 | 2 45 | (-) 9978 | 0.012804 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | -0.020827 |
| 7 1 2 5 | 7 2 1 1 | 13 44 | (-) 9952 | 0.007215 |
| 6 1 3 5 | 2 2 1 1 | 15 44 | (-) 9954 | 0.005949 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.018338 |
| 6 1 3 5 | 3 3 1 1 | 16 45 | (-) 9992 | -0.014443 |
| 6 1 3 5 | 4 3 1 1 | 17 45 | (-) 9993 | 0.006165 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.014635 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (+) 9999 | 0.011543 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | -0.012654 |
| 3 1 6 5 | 2 2 1 1 | 25 44 | (-) 9964 | 0.014783 |
| 3 1 6 5 | 1 3 1 1 | 24 45 | (+) 10000 | -0.004864 |
| 3 1 6 5 | 1 3 1 1 | 24 45 | (-) 10000 | 0.005540 |
| 2 1 7 5 | 4 1 1 1 | 34 43 | (-) 9936 | 0.007349 |
| 2 1 7 5 | 5 1 1 1 | 35 43 | (-) 9937 | 0.008526 |
| 2 1 7 5 | 6 1 1 1 | 36 43 | (-) 9938 | -0.008763 |
| 2 1 7 5 | 2 2 1 1 | 32 44 | (-) 9971 | 0.012055 |
| 8 2 1 6 | 1 2 1 1 | 1 57 | (-) 10421 | -0.008763 |
| 8 2 1 6 | 1 3 2 1 | 4 58 | (+) 10461 | -0.010516 |
| 8 2 1 6 | 1 3 2 1 | 4 58 | (-) 10461 | 0.012804 |
| 7 2 2 6 | 6 5 1 1 | 12 60 | (+) 10543 | -0.011545 |
| 7 2 2 6 | 1 7 1 1 | 7 62 | (+) 10612 | 0.004865 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | -0.020828 |
| 6 2 3 6 | 2 2 1 1 | 15 57 | (-) 10435 | 0.007216 |
| 6 2 3 6 | 4 2 1 1 | 17 57 | (-) 10437 | 0.005949 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.014635 |
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | -0.012656 |
| 6 2 3 6 | 6 3 1 1 | 19 58 | (-) 10476 | 0.005541 |
| 3 2 6 6 | 4 2 1 1 | 27 57 | (-) 10447 | 0.012056 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.018339 |
| 3 2 6 6 | 2 3 1 1 | 25 58 | (-) 10482 | -0.014444 |
| 3 2 6 6 | 3 3 1 1 | 26 58 | (-) 10483 | 0.006165 |
| 2 2 7 6 | 6 1 1 1 | 36 56 | (-) 10419 | 0.007350 |
| 2 2 7 6 | 7 1 1 1 | 37 56 | (-) 10420 | 0.008526 |
| 2 2 7 6 | 4 2 1 1 | 34 57 | (-) 10454 | 0.014784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.004706
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7633387186 20.7715031554
2 0.8067635519 21.9531529765
3 1.1215814096 30.5197826599
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.948459344826375
@@ 5 2 -197.905034511602565
@@ 5 3 -197.590216653851826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4631 %
Double Excitation Contribution : 2.5369 %
||T1||/||T2|| : 6.1982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.696896 |
| 3 7 | 1 1 | 63 | | -0.696896 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.033311 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.047672 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.037019 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.047672 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.033311 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.037019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1385 %
Double Excitation Contribution : 2.8615 %
||T1||/||T2|| : 5.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.693042 |
| 3 7 | 1 1 | 63 | | 0.693042 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.048955 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.039348 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.037081 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.039348 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.048955 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.037081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197118
Printed all double excitations greater than 0.033832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7895 %
Double Excitation Contribution : 3.2105 %
||T1||/||T2|| : 5.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.969062 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.052691 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.056176 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.051313 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.051313 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.042539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035836
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7149455518 19.4546580981
2 0.7449959172 20.2723701389
3 1.0870421248 29.5799209115
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.996852511712518
@@ 5 2 -197.966802146228872
@@ 5 3 -197.624755938628709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2644 %
Double Excitation Contribution (+/-): 0.2692 % / 0.4664 %
||T1||/||T2|| : 11.6162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.696920 |
| 3 7 | 1 1 | 63 | | 0.696920 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.018701 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.018701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1671 %
Double Excitation Contribution (+/-): 0.2600 % / 0.5730 %
||T1||/||T2|| : 10.9115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.701885 |
| 3 7 | 1 1 | 63 | | 0.701885 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.019011 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.019424 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.019011 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9794 %
Double Excitation Contribution (+/-): 0.3673 % / 0.6533 %
||T1||/||T2|| : 9.8480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.968275 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.021746 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.023159 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.024889 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.023159 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.024889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020205
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6737029464 18.3323897168
2 0.8392375730 22.8368160435
3 1.1963582820 32.5545648646
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.038095117111851
@@ 6 2 -197.872560490427446
@@ 6 3 -197.515439781457616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2828 %
Double Excitation Contribution : 2.7172 %
||T1||/||T2|| : 5.9835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.976881 |
+-----------------------------------------------------------------------------+
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | 0.034718 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.037935 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.040546 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.035562 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.055572 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.045309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0583 %
Double Excitation Contribution : 2.9417 %
||T1||/||T2|| : 5.7441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.972217 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.062942 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.052683 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.037539 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.040229 |
| 1 5 6 5 | 2 10 1 1 | 40 50 | 6412 | -0.035424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5391 %
Double Excitation Contribution : 4.4609 %
||T1||/||T2|| : 4.6278
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 | 15 | | 0.960876 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | 0.058383 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.046767 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.057009 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.045162 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.062723 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.054649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195488
Printed all double excitations greater than 0.042242
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6547586243 17.8168884906
2 0.8295385310 22.5728916841
3 1.1710437645 31.8657218024
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.057039439172200
@@ 6 2 -197.882259532467003
@@ 6 3 -197.540754298975457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1120 %
Double Excitation Contribution (+/-): 0.2884 % / 0.5996 %
||T1||/||T2|| : 10.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.989010 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019938 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.025360 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.019526 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.022669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0442 %
Double Excitation Contribution (+/-): 0.2938 % / 0.6620 %
||T1||/||T2|| : 10.1796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.985189 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.029253 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.023283 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.026425 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.020193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4773 %
Double Excitation Contribution (+/-): 0.4894 % / 1.0333 %
||T1||/||T2|| : 8.0421
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 | 15 | | 0.956408 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.029254 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | -0.028567 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.027361 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.029698 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | 0.025957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024679
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6737029464 18.3323897168
2 0.8392375730 22.8368160435
3 1.1963582820 32.5545648646
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.038095117111851
@@ 7 2 -197.872560490427418
@@ 7 3 -197.515439781457616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2828 %
Double Excitation Contribution : 2.7172 %
||T1||/||T2|| : 5.9835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.976881 |
+-----------------------------------------------------------------------------+
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | 0.034718 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.037935 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.035562 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.040546 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.045309 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.055572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0583 %
Double Excitation Contribution : 2.9417 %
||T1||/||T2|| : 5.7441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.972217 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.037539 |
| 5 5 3 5 | 4 14 1 1 | 21 54 | 8607 | -0.035424 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.040229 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.052683 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.062942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5391 %
Double Excitation Contribution : 4.4609 %
||T1||/||T2|| : 4.6278
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 | 18 | | 0.960876 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | 0.058383 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.057009 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.046767 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.045162 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.054649 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.062723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195488
Printed all double excitations greater than 0.042242
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6547586243 17.8168884906
2 0.8295385310 22.5728916841
3 1.1710437645 31.8657218024
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.057039439172172
@@ 7 2 -197.882259532466975
@@ 7 3 -197.540754298975486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1120 %
Double Excitation Contribution (+/-): 0.2884 % / 0.5996 %
||T1||/||T2|| : 10.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.989010 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.019526 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019938 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.022669 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.025360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0442 %
Double Excitation Contribution (+/-): 0.2938 % / 0.6620 %
||T1||/||T2|| : 10.1796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.985189 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.023283 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.020193 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.026425 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.029253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4773 %
Double Excitation Contribution (+/-): 0.4894 % / 1.0333 %
||T1||/||T2|| : 8.0421
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 | 18 | | 0.956408 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.029254 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | -0.028567 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.027361 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | 0.025957 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.029698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024679
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7633385177 20.7714976881
2 0.7658909522 20.8409529631
3 1.5599713141 42.4489787852
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.948459545746942
@@ 8 2 -197.945907111276000
@@ 8 3 -197.151826749347123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4631 %
Double Excitation Contribution : 2.5369 %
||T1||/||T2|| : 6.1982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.696876 |
| 3 6 | 1 1 | 24 | | 0.696915 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.037126 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.033209 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.033207 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.037123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5387 %
Double Excitation Contribution : 2.4613 %
||T1||/||T2|| : 6.2952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.696972 |
| 3 6 | 1 1 | 24 | | 0.696997 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.036922 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.032147 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.032146 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.036920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197523
Printed all double excitations greater than 0.031377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8774 %
Double Excitation Contribution : 4.1226 %
||T1||/||T2|| : 4.8225
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 | 14 | | 0.691349 |
| 7 2 | 1 1 | 7 | | 0.691350 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 13 3 2 1 | 27 9 | 579 | 0.040617 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | 586 | 0.040618 |
| 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | -0.042224 |
| 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | -0.042223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195834
Printed all double excitations greater than 0.040609
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7449969112 20.2723971856
2 0.7675674647 20.8865731891
3 1.5465101458 42.0826817632
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.966801152283438
@@ 8 2 -197.944230598768826
@@ 8 3 -197.165287917626387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1671 %
Double Excitation Contribution (+/-): 0.2599 % / 0.5729 %
||T1||/||T2|| : 10.9118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.701888 |
| 3 6 | 1 1 | 24 | | 0.701881 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004877 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004877 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.006266 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | 0.006266 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.005912 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | -0.005912 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.012366 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | 0.012366 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.004945 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.004497 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.004945 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.004497 |
| 1 3 5 2 | 5 3 1 1 | 47 9 | (-) 599 | -0.004294 |
| 1 3 5 2 | 12 3 1 1 | 54 9 | (-) 606 | -0.004294 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004398 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | -0.004398 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.008858 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | -0.007162 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.005843 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007162 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | -0.008858 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007462 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | -0.007462 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.008027 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | -0.006311 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | 0.015229 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | -0.004571 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009001 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.007418 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.007655 |
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | -0.003898 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.006311 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.004684 |
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | -0.003898 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | -0.004215 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | -0.004684 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | -0.008027 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.003674 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.004284 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | -0.004787 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.004787 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | -0.003675 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | -0.004284 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007418 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007655 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.007661 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.009001 |
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | 0.004024 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.012497 |
| 6 4 1 2 | 1 3 1 1 | 1 17 | (+) 3418 | -0.004449 |
| 6 4 1 2 | 1 3 2 1 | 8 17 | (+) 3425 | 0.004808 |
| 6 1 1 3 | 1 2 2 1 | 8 19 | (+) 3533 | 0.003664 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | -0.005257 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | -0.005118 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | 0.007140 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | 0.005065 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | -0.005403 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (+) 4268 | 0.003895 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | 0.003886 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | -0.006319 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | 0.003835 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | 0.004636 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004873 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004102 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004953 |
| 2 8 5 6 | 7 2 1 1 | 38 39 | (-) 4643 | 0.003718 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.004102 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (+) 4649 | 0.007443 |
| 1 8 6 6 | 6 2 1 1 | 44 39 | (-) 4649 | -0.004846 |
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | -0.003951 |
| 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | 0.003793 |
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | 0.004024 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | -0.012497 |
| 7 1 1 2 | 1 6 1 1 | 1 20 | (+) 6496 | -0.004449 |
| 7 1 1 2 | 1 6 2 1 | 8 20 | (+) 6503 | 0.004808 |
| 7 1 1 2 | 1 8 2 1 | 8 22 | (+) 6611 | 0.003664 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005257 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007140 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005065 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005118 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (+) 7181 | 0.003895 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.003886 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006319 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.003835 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004636 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.005403 |
| 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003793 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | 0.004102 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | 0.004953 |
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | 0.003951 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | 0.004872 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | -0.004103 |
| 4 5 6 6 | 3 5 1 1 | 41 42 | (-) 7724 | 0.004846 |
| 1 5 7 6 | 11 5 1 1 | 52 42 | (-) 7735 | 0.003718 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | 0.005843 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007661 |
| 8 5 1 5 | 2 4 1 1 | 2 44 | (-) 9978 | 0.003829 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004069 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011633 |
| 7 5 2 5 | 3 4 1 1 | 9 44 | (-) 9985 | 0.003874 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007540 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.003915 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004672 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005136 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009473 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006879 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007468 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.017812 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004216 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.012048 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015229 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.015851 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.004571 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (-) 10013 | -0.003762 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006250 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | 0.004069 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | 0.012048 |
| 8 6 1 6 | 1 3 2 1 | 4 57 | (-) 10461 | 0.003829 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | 0.007540 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | -0.003915 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | -0.004672 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | -0.005136 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | 0.009473 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | -0.006879 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | 0.007468 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | 0.006251 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.015852 |
| 3 6 6 6 | 2 3 1 1 | 25 57 | (-) 10482 | -0.003763 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.017813 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | 0.011633 |
| 2 6 7 6 | 4 2 1 1 | 34 56 | (-) 10454 | 0.003874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.003650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1043 %
Double Excitation Contribution (+/-): 0.2783 % / 0.6174 %
||T1||/||T2|| : 10.5189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.702571 |
| 3 6 | 1 1 | 24 | | 0.702593 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004944 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004944 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 81 | 0.006345 |
| 5 4 1 1 | 5 2 2 1 | 19 2 | (-) 88 | -0.006345 |
| 1 4 5 1 | 2 1 1 1 | 44 1 | (-) 44 | -0.005996 |
| 1 4 5 1 | 9 1 1 1 | 51 1 | (-) 51 | 0.005996 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | 0.012567 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.012567 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.005218 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.004769 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.005218 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.004769 |
| 1 3 5 2 | 5 3 1 1 | 47 9 | (-) 599 | -0.004378 |
| 1 3 5 2 | 12 3 1 1 | 54 9 | (-) 606 | 0.004378 |
| 1 3 5 2 | 10 4 1 1 | 52 10 | (-) 673 | -0.004448 |
| 2 3 6 2 | 4 4 1 1 | 59 10 | (-) 680 | 0.004448 |
| 5 2 1 3 | 8 3 1 1 | 8 16 | (-) 1043 | -0.009058 |
| 5 2 1 3 | 1 3 2 1 | 15 16 | (-) 1050 | 0.007298 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | -0.006055 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (-) 1302 | -0.007298 |
| 3 2 7 3 | 5 6 1 1 | 67 19 | (-) 1309 | 0.009058 |
| 1 8 5 5 | 1 3 1 1 | 43 23 | (-) 1561 | -0.007573 |
| 1 8 5 5 | 8 3 1 1 | 50 23 | (-) 1568 | 0.007573 |
| 7 7 3 6 | 6 7 1 1 | 41 30 | (-) 2042 | -0.009854 |
| 1 7 5 6 | 6 7 1 1 | 48 30 | (-) 2049 | 0.007696 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.015936 |
| 3 7 7 6 | 5 7 1 1 | 67 30 | (+) 2068 | 0.005219 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.009146 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.007875 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.007959 |
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | -0.004105 |
| 5 6 1 7 | 10 4 2 1 | 24 34 | (-) 2301 | -0.007696 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | -0.005020 |
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.004106 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.004935 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.005020 |
| 6 6 2 7 | 3 4 1 1 | 31 34 | (-) 2308 | 0.009854 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (+) 2375 | -0.004385 |
| 6 6 2 7 | 1 5 1 1 | 29 35 | (-) 2375 | -0.003925 |
| 7 6 3 7 | 1 5 1 1 | 36 35 | (-) 2382 | 0.004869 |
| 1 6 5 7 | 4 1 1 1 | 46 31 | (-) 2116 | -0.004869 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (+) 2123 | 0.004384 |
| 1 6 5 7 | 11 1 1 1 | 53 31 | (-) 2123 | 0.003925 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.007875 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.007960 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.007794 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.009146 |
| 6 4 1 2 | 1 2 1 1 | 1 16 | (+) 3364 | 0.004082 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | -0.012710 |
| 6 4 1 2 | 1 3 1 1 | 1 17 | (+) 3418 | -0.004503 |
| 6 4 1 2 | 1 3 2 1 | 8 17 | (+) 3425 | 0.004876 |
| 6 7 1 5 | 2 2 2 1 | 9 32 | (-) 4236 | 0.005305 |
| 5 7 2 5 | 1 2 1 1 | 15 32 | (-) 4242 | 0.005124 |
| 5 7 2 5 | 4 2 1 1 | 18 32 | (+) 4245 | -0.007255 |
| 5 7 2 5 | 6 2 1 1 | 20 32 | (-) 4247 | -0.005124 |
| 2 7 5 5 | 7 2 1 1 | 38 32 | (-) 4265 | 0.004682 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (+) 4268 | -0.003939 |
| 1 7 6 5 | 3 2 1 1 | 41 32 | (-) 4268 | -0.003940 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (+) 4269 | 0.006396 |
| 1 7 6 5 | 4 2 1 1 | 42 32 | (-) 4269 | -0.003891 |
| 1 7 6 5 | 6 2 1 1 | 44 32 | (-) 4271 | -0.004682 |
| 5 8 2 6 | 1 2 1 1 | 15 39 | (-) 4620 | 0.004919 |
| 5 8 2 6 | 4 2 1 1 | 18 39 | (-) 4623 | 0.004237 |
| 5 8 2 6 | 6 2 1 1 | 20 39 | (-) 4625 | -0.004919 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (+) 4647 | 0.008294 |
| 1 8 6 6 | 4 2 1 1 | 42 39 | (-) 4647 | -0.006522 |
| 5 5 2 7 | 4 1 1 1 | 18 41 | (+) 4731 | -0.003837 |
| 5 5 2 7 | 4 12 1 1 | 18 52 | (+) 5325 | -0.003837 |
| 7 1 1 2 | 1 5 1 1 | 1 19 | (+) 6442 | -0.004082 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.012710 |
| 7 1 1 2 | 1 6 1 1 | 1 20 | (+) 6496 | 0.004503 |
| 7 1 1 2 | 1 6 2 1 | 8 20 | (+) 6503 | -0.004876 |
| 7 6 1 5 | 2 2 2 1 | 9 32 | (-) 7152 | -0.005305 |
| 8 6 2 5 | 1 2 1 1 | 15 32 | (+) 7158 | 0.007255 |
| 8 6 2 5 | 3 2 1 1 | 17 32 | (-) 7160 | -0.005124 |
| 5 6 3 5 | 11 2 1 1 | 28 32 | (-) 7171 | -0.005124 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (+) 7181 | 0.003938 |
| 3 6 5 5 | 7 2 1 1 | 38 32 | (-) 7181 | 0.003940 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (+) 7182 | -0.006397 |
| 4 6 6 5 | 1 2 1 1 | 39 32 | (-) 7182 | 0.003891 |
| 4 6 6 5 | 3 2 1 1 | 41 32 | (-) 7184 | -0.004682 |
| 1 6 7 5 | 11 2 1 1 | 52 32 | (-) 7195 | -0.004682 |
| 8 5 2 6 | 1 2 1 1 | 15 39 | (+) 7536 | 0.003837 |
| 8 5 2 6 | 1 5 1 1 | 15 42 | (-) 7698 | -0.004237 |
| 8 5 2 6 | 3 5 1 1 | 17 42 | (-) 7700 | -0.004919 |
| 8 5 2 6 | 1 7 1 1 | 15 44 | (+) 7806 | -0.003837 |
| 5 5 3 6 | 11 5 1 1 | 28 42 | (-) 7711 | -0.004919 |
| 4 5 6 6 | 1 5 1 1 | 39 42 | (-) 7722 | 0.006522 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.006056 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.007794 |
| 8 5 1 5 | 2 4 1 1 | 2 44 | (-) 9978 | 0.003883 |
| 7 5 2 5 | 5 3 1 1 | 11 43 | (-) 9950 | 0.004106 |
| 7 5 2 5 | 1 4 1 1 | 7 44 | (-) 9983 | 0.011804 |
| 7 5 2 5 | 3 4 1 1 | 9 44 | (-) 9985 | 0.003882 |
| 6 5 3 5 | 1 4 1 1 | 14 44 | (-) 9990 | 0.007631 |
| 6 5 3 5 | 2 4 1 1 | 15 44 | (-) 9991 | -0.003961 |
| 6 5 3 5 | 3 4 1 1 | 16 44 | (-) 9992 | -0.004715 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (+) 9963 | -0.005210 |
| 3 5 6 5 | 1 3 1 1 | 24 43 | (-) 9963 | 0.009601 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (+) 9964 | -0.006967 |
| 3 5 6 5 | 2 3 1 1 | 25 43 | (-) 9964 | 0.007566 |
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.018199 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | 0.004935 |
| 2 5 7 5 | 7 3 1 1 | 37 43 | (-) 9976 | 0.013962 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | -0.015937 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | 0.016646 |
| 2 5 7 5 | 7 4 1 1 | 37 44 | (+) 10013 | 0.005219 |
| 2 5 7 5 | 2 7 1 1 | 32 47 | (+) 10119 | 0.006314 |
| 8 6 1 6 | 3 2 2 1 | 6 56 | (-) 10426 | -0.004106 |
| 8 6 1 6 | 2 3 1 1 | 2 57 | (-) 10459 | -0.013962 |
| 8 6 1 6 | 1 3 2 1 | 4 57 | (-) 10461 | -0.003883 |
| 7 6 2 6 | 3 3 1 1 | 9 57 | (-) 10466 | -0.007632 |
| 7 6 2 6 | 4 3 1 1 | 10 57 | (-) 10467 | 0.003961 |
| 7 6 2 6 | 5 3 1 1 | 11 57 | (-) 10468 | 0.004715 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (+) 10439 | 0.005210 |
| 6 6 3 6 | 6 2 1 1 | 19 56 | (-) 10439 | -0.009601 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (+) 10440 | 0.006968 |
| 6 6 3 6 | 7 2 1 1 | 20 56 | (-) 10440 | -0.007566 |
| 6 6 3 6 | 7 6 1 1 | 20 60 | (+) 10588 | -0.006313 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.016644 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.018197 |
| 2 6 7 6 | 2 2 1 1 | 32 56 | (-) 10452 | -0.011804 |
| 2 6 7 6 | 4 2 1 1 | 34 56 | (-) 10454 | -0.003882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.003786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5970 %
Double Excitation Contribution (+/-): 0.4244 % / 0.9786 %
||T1||/||T2|| : 8.3830
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 | 14 | | 0.700259 |
| 7 2 | 1 1 | 7 | | 0.700272 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 1 2 1 | 24 1 | (-) 24 | -0.007241 |
| 6 4 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.007241 |
| 6 4 2 1 | 1 2 1 1 | 29 2 | (+) 98 | 0.005177 |
| 6 4 2 1 | 1 2 1 1 | 29 2 | (-) 98 | 0.008627 |
| 7 4 3 1 | 1 2 1 1 | 36 2 | (+) 105 | 0.005176 |
| 7 4 3 1 | 1 2 1 1 | 36 2 | (-) 105 | 0.008626 |
| 2 4 6 1 | 6 1 1 1 | 61 1 | (-) 61 | -0.008359 |
| 3 4 7 1 | 6 1 1 1 | 68 1 | (-) 68 | -0.008358 |
| 5 3 1 2 | 10 3 1 1 | 10 9 | (-) 562 | -0.007243 |
| 5 3 1 2 | 3 3 2 1 | 17 9 | (-) 569 | -0.007244 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | 0.020445 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | 0.020479 |
| 5 3 1 2 | 2 4 1 1 | 2 10 | (+) 623 | -0.006761 |
| 5 3 1 2 | 2 4 1 1 | 2 10 | (-) 623 | -0.006983 |
| 5 3 1 2 | 7 5 1 1 | 7 11 | (+) 697 | -0.004830 |
| 5 3 1 2 | 7 5 1 1 | 7 11 | (-) 697 | -0.005889 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | 0.020444 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | 0.020479 |
| 3 3 7 2 | 2 3 1 1 | 64 9 | (+) 616 | -0.006761 |
| 3 3 7 2 | 2 3 1 1 | 64 9 | (-) 616 | -0.006983 |
| 3 3 7 2 | 7 4 1 1 | 69 10 | (+) 690 | -0.004830 |
| 3 3 7 2 | 7 4 1 1 | 69 10 | (-) 690 | -0.005889 |
| 5 2 1 3 | 11 3 2 1 | 25 16 | (-) 1060 | -0.013004 |
| 5 2 1 3 | 8 7 1 1 | 8 20 | (-) 1319 | -0.010230 |
| 5 2 1 3 | 1 7 2 1 | 15 20 | (-) 1326 | -0.013004 |
| 6 2 2 3 | 4 3 1 1 | 32 16 | (-) 1067 | -0.010230 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.014632 |
| 2 2 6 3 | 7 6 1 1 | 62 19 | (+) 1304 | 0.005045 |
| 2 8 6 5 | 5 3 1 1 | 60 23 | (+) 1578 | -0.010360 |
| 2 8 6 5 | 5 3 1 1 | 60 23 | (-) 1578 | -0.012695 |
| 3 8 7 5 | 5 3 1 1 | 67 23 | (+) 1585 | -0.010359 |
| 3 8 7 5 | 5 3 1 1 | 67 23 | (-) 1585 | -0.012694 |
| 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.020413 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.016271 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (-) 2066 | -0.016685 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | -0.005936 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | -0.005492 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | -0.006622 |
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.014137 |
| 5 6 1 7 | 1 2 1 1 | 1 32 | (+) 2140 | -0.004965 |
| 5 6 1 7 | 1 2 1 1 | 1 32 | (-) 2140 | -0.005468 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.012245 |
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.014137 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.011335 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.012245 |
| 7 6 3 7 | 6 4 1 1 | 41 34 | (-) 2318 | -0.016688 |
| 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.020411 |
| 1 6 5 7 | 4 5 1 1 | 46 35 | (-) 2392 | -0.005468 |
| 1 6 5 7 | 11 5 1 1 | 53 35 | (-) 2399 | -0.006113 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | -0.005492 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | -0.006622 |
| 3 6 7 7 | 1 1 1 1 | 63 31 | (-) 2133 | -0.006114 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | -0.005681 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | -0.005936 |
| 5 3 2 1 | 1 1 1 1 | 15 1 | (-) 2568 | -0.005785 |
| 5 3 2 1 | 6 1 1 1 | 20 1 | (-) 2573 | 0.005182 |
| 1 3 6 1 | 4 1 1 1 | 42 1 | (-) 2595 | 0.004883 |
| 6 4 1 2 | 1 2 2 1 | 8 16 | (+) 3371 | 0.008098 |
| 8 4 3 2 | 3 1 1 1 | 31 15 | (+) 3340 | 0.006608 |
| 8 2 2 1 | 3 1 1 1 | 17 1 | (-) 5486 | -0.005182 |
| 5 2 3 1 | 11 1 1 1 | 28 1 | (-) 5497 | -0.005785 |
| 4 2 6 1 | 1 1 1 1 | 39 1 | (-) 5508 | 0.004884 |
| 7 1 1 2 | 1 5 2 1 | 8 19 | (+) 6449 | 0.008099 |
| 8 1 2 2 | 3 6 1 1 | 17 20 | (+) 6512 | 0.005082 |
| 5 1 3 2 | 14 4 1 1 | 31 18 | (+) 6418 | 0.006608 |
| 8 1 1 1 | 2 13 2 1 | 5 13 | (-) 8834 | 0.009858 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9312 | -0.006331 |
| 7 1 2 1 | 1 13 1 1 | 7 13 | (-) 8836 | -0.006332 |
| 7 1 2 1 | 4 12 1 2 | 10 25 | (+) 9283 | -0.005467 |
| 7 1 2 1 | 4 12 1 2 | 10 25 | (-) 9283 | 0.006583 |
| 7 1 2 1 | 5 12 1 2 | 11 25 | (+) 9284 | -0.008251 |
| 7 1 2 1 | 5 12 1 2 | 11 25 | (-) 9284 | 0.010730 |
| 6 1 3 1 | 2 12 1 1 | 15 12 | (+) 8807 | -0.005467 |
| 6 1 3 1 | 2 12 1 1 | 15 12 | (-) 8807 | 0.006583 |
| 6 1 3 1 | 3 12 1 1 | 16 12 | (+) 8808 | -0.008251 |
| 6 1 3 1 | 3 12 1 1 | 16 12 | (-) 8808 | 0.010730 |
| 6 1 3 1 | 6 13 1 1 | 19 13 | (-) 8848 | 0.018448 |
| 6 1 3 1 | 7 13 1 1 | 20 13 | (-) 8849 | 0.005252 |
| 6 1 3 1 | 1 13 1 2 | 14 26 | (-) 9324 | 0.016489 |
| 6 1 3 1 | 2 13 1 2 | 15 26 | (+) 9325 | -0.006480 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.014632 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (-) 9296 | 0.012751 |
| 4 1 5 1 | 1 13 1 2 | 21 26 | (-) 9331 | 0.018447 |
| 4 1 5 1 | 2 13 1 2 | 22 26 | (-) 9332 | 0.005252 |
| 3 1 6 1 | 5 12 1 1 | 28 12 | (-) 8820 | 0.013970 |
| 3 1 6 1 | 3 13 1 1 | 26 13 | (-) 8855 | 0.016490 |
| 3 1 6 1 | 4 13 1 1 | 27 13 | (+) 8856 | -0.006480 |
| 3 1 6 1 | 2 12 1 2 | 25 25 | (+) 9298 | -0.005045 |
| 3 1 6 1 | 7 12 1 2 | 30 25 | (-) 9303 | 0.013970 |
| 2 1 7 1 | 5 12 1 1 | 35 12 | (-) 8827 | 0.012750 |
| 2 1 7 1 | 7 12 1 2 | 37 25 | (-) 9310 | 0.009858 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | 0.005681 |
| 4 5 5 5 | 3 8 1 1 | 23 48 | (+) 10147 | 0.004965 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.011335 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.198592
Printed all double excitations greater than 0.004738
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -198.7117980634714627
Iter. 1: Coupled cluster CCSD energy : -198.7121829723833741
Iter. 2: Coupled cluster CCSD energy : -198.7164579839671319
Iter. 3: Coupled cluster CCSD energy : -198.7166411236316890
Iter. 4: Coupled cluster CCSD energy : -198.7166489256818238
Iter. 5: Coupled cluster CCSD energy : -198.7166614370732418
Iter. 6: Coupled cluster CCSD energy : -198.7166609385041625
Iter. 7: Coupled cluster CCSD energy : -198.7166607922944763
Iter. 8: Coupled cluster CCSD energy : -198.7166607541364272
Iter. 9: Coupled cluster CCSD energy : -198.7166607438090296
Iter. 10: Coupled cluster CCSD energy : -198.7166607426410962
CCSD energy converged to within 0.10D-07 is -198.716660742641
Final 2-norm of the CC vector function: 8.19319432D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.2330905829
Total RSTAR energy: -198.7117980635
Total CCSD energy: -198.7166607426
+--------------------------------------------+
! 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: 12175
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 0.9887369623 26.9049013628
2 1.0887929724 29.6275638976
3 1.2300196320 33.4705367915
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.727923780374482
@@ 1 2 -197.627867770222110
@@ 1 3 -197.486641110664749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4913 %
Double Excitation Contribution : 2.5087 %
||T1||/||T2|| : 6.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.693618 |
| 7 7 | 1 1 | 62 | | 0.693618 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.034348 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.034348 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.044623 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.044623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197475
Printed all double excitations greater than 0.031678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9048 %
Double Excitation Contribution : 3.0952 %
||T1||/||T2|| : 5.5953
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 | | -0.210902 |
| 6 6 | 1 1 | 55 | | 0.653541 |
| 7 7 | 1 1 | 62 | | 0.653541 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.042213 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.059895 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.042213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8139 %
Double Excitation Contribution : 3.1861 %
||T1||/||T2|| : 5.5124
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 | | 0.941761 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.039639 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.043885 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.043885 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.048435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.196788
Printed all double excitations greater than 0.035699
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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 0.9227882648 25.1103460186
2 0.9621916144 26.1825657041
3 1.1641215250 31.6773580839
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.793872477815540
@@ 1 2 -197.754469128201322
@@ 1 3 -197.552539217641339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3769 %
Double Excitation Contribution (+/-): 0.2921 % / 0.3310 %
||T1||/||T2|| : 12.6290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.674045 |
| 7 7 | 1 1 | 62 | | 0.674045 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.026451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2186 %
Double Excitation Contribution (+/-): 0.1924 % / 0.5890 %
||T1||/||T2|| : 11.2687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.694635 |
| 7 7 | 1 1 | 62 | | -0.694635 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.033351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017679
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0371 %
Double Excitation Contribution (+/-): 0.2576 % / 0.7053 %
||T1||/||T2|| : 10.1416
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 | | 0.952228 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.022562 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.022562 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.028439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019626
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.6292513479 17.1228001915
2 1.0335472876 28.1242523425
3 1.2544793226 34.1361188317
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.087409394772891
@@ 2 2 -197.683113455023744
@@ 2 3 -197.462181420005038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9688 %
Double Excitation Contribution : 3.0312 %
||T1||/||T2|| : 5.6560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.974196 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.038103 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051071 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.062506 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.035467 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.049497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196946
Printed all double excitations greater than 0.034820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3613 %
Double Excitation Contribution : 2.6387 %
||T1||/||T2|| : 6.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.940756 |
| 5 6 | 3 1 | 40 | | -0.236956 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.041178 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | 0.032544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2331 %
Double Excitation Contribution : 4.7669 %
||T1||/||T2|| : 4.4697
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 | | -0.950433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.051472 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.058532 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.044964 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | 0.049386 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.072519 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.062115 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.050355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043666
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.5962085372 16.2236595753
2 0.9766045306 26.5747611035
3 1.2143561829 33.0443126604
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.120452205430468
@@ 2 2 -197.740056212034148
@@ 2 3 -197.502304559748154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0829 %
Double Excitation Contribution (+/-): 0.2473 % / 0.6698 %
||T1||/||T2|| : 10.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.971490 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.030512 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.020666 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.023980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1628 %
Double Excitation Contribution (+/-): 0.1985 % / 0.6387 %
||T1||/||T2|| : 10.8832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.935364 |
| 5 6 | 3 1 | 40 | | -0.245303 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 8 6 1 2 | 22 19 | (+) 994 | 0.007544 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | (+) 1007 | 0.004919 |
| 5 1 6 1 | 9 11 1 1 | 46 11 | (-) 586 | 0.007464 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | (+) 1130 | 0.004632 |
| 5 1 6 1 | 13 8 1 2 | 50 21 | (-) 1130 | 0.007120 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | (+) 1878 | 0.004632 |
| 5 3 6 3 | 5 2 1 1 | 42 35 | (-) 1878 | 0.007120 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (+) 2543 | 0.007306 |
| 2 5 1 5 | 5 8 1 1 | 5 48 | (-) 2543 | -0.012345 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | (+) 2550 | 0.008372 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | (-) 2550 | -0.011462 |
| 2 5 1 5 | 6 9 1 1 | 6 49 | (+) 2598 | -0.004918 |
| 2 5 1 5 | 7 9 1 1 | 7 49 | (+) 2599 | -0.003824 |
| 2 5 1 5 | 2 9 2 1 | 9 49 | (+) 2601 | -0.004772 |
| 2 5 1 5 | 4 9 2 1 | 11 49 | (+) 2603 | -0.005159 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | (+) 2714 | -0.005552 |
| 2 5 1 5 | 7 11 2 1 | 14 51 | (-) 2714 | 0.009506 |
| 2 5 1 5 | 1 12 2 1 | 8 52 | (+) 2762 | 0.003799 |
| 2 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | 0.007268 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | (+) 2815 | -0.005114 |
| 2 5 1 5 | 7 13 1 1 | 7 53 | (-) 2815 | 0.005170 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | -0.004630 |
| 2 5 1 5 | 7 13 2 1 | 14 53 | (-) 2822 | 0.005334 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.009511 |
| 1 5 2 5 | 6 8 1 1 | 20 48 | (-) 2558 | -0.009632 |
| 1 5 2 5 | 7 8 1 1 | 21 48 | (-) 2559 | 0.008251 |
| 1 5 2 5 | 5 9 1 1 | 19 49 | (+) 2611 | 0.008140 |
| 1 5 2 5 | 6 9 1 1 | 20 49 | (+) 2612 | -0.010130 |
| 1 5 2 5 | 7 9 1 1 | 21 49 | (+) 2613 | 0.004291 |
| 1 5 2 5 | 7 10 1 1 | 21 50 | (-) 2667 | 0.004811 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | (+) 2829 | -0.004994 |
| 1 5 2 5 | 7 13 1 1 | 21 53 | (-) 2829 | 0.003758 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.012718 |
| 6 5 5 5 | 3 9 1 1 | 33 49 | (-) 2625 | 0.003667 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | (+) 2679 | -0.007805 |
| 6 5 5 5 | 3 10 1 1 | 33 50 | (-) 2679 | 0.007440 |
| 6 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | 0.004652 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.004280 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (+) 2531 | 0.005391 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | (-) 2531 | -0.009552 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.012131 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.017530 |
| 5 5 6 5 | 4 8 1 1 | 41 48 | (-) 2579 | -0.004020 |
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | 0.009014 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | (+) 2686 | -0.005376 |
| 5 5 6 5 | 3 10 1 1 | 40 50 | (-) 2686 | 0.008206 |
| 5 5 6 5 | 11 10 1 1 | 48 50 | (-) 2694 | 0.004156 |
| 5 5 6 5 | 12 10 1 1 | 49 50 | (-) 2695 | -0.004403 |
| 5 5 6 5 | 12 12 1 1 | 49 52 | (-) 2803 | 0.005436 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | (+) 2850 | -0.005508 |
| 5 5 6 5 | 5 13 1 1 | 42 53 | (-) 2850 | 0.006288 |
| 8 5 7 5 | 1 12 1 1 | 52 52 | (-) 2806 | -0.003867 |
| 8 7 7 7 | 3 4 1 1 | 54 65 | (+) 3510 | 0.003799 |
| 8 7 7 7 | 3 4 1 1 | 54 65 | (-) 3510 | 0.007268 |
| 3 3 2 1 | 7 5 1 2 | 13 12 | (+) 4092 | -0.008564 |
| 7 3 6 1 | 7 6 1 2 | 30 13 | (+) 4146 | 0.003968 |
| 6 3 7 1 | 3 3 1 2 | 33 10 | (+) 4038 | 0.006882 |
| 7 7 6 5 | 2 5 1 1 | 25 35 | (-) 4955 | -0.005002 |
| 7 7 6 5 | 3 5 1 1 | 26 35 | (-) 4956 | -0.007164 |
| 7 7 6 5 | 4 5 1 1 | 27 35 | (-) 4957 | 0.006472 |
| 6 5 1 1 | 3 6 2 2 | 10 20 | (+) 6706 | -0.003797 |
| 6 5 1 1 | 3 6 2 2 | 10 20 | (-) 6706 | 0.007223 |
| 6 5 1 1 | 4 6 2 2 | 11 20 | (-) 6707 | 0.004791 |
| 6 5 1 1 | 5 6 2 2 | 12 20 | (-) 6708 | -0.007723 |
| 6 5 1 1 | 2 7 1 2 | 2 21 | (-) 6752 | -0.004193 |
| 6 5 1 1 | 4 7 2 2 | 11 21 | (-) 6761 | 0.017495 |
| 6 5 1 1 | 5 7 2 2 | 12 21 | (-) 6762 | -0.010593 |
| 6 5 1 1 | 6 7 2 2 | 13 21 | (-) 6763 | 0.006635 |
| 6 5 1 1 | 6 8 2 2 | 13 22 | (-) 6817 | -0.003767 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.004563 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | (-) 6721 | -0.014240 |
| 5 5 2 1 | 12 6 1 2 | 26 20 | (-) 6722 | 0.005471 |
| 5 5 2 1 | 14 6 1 2 | 28 20 | (-) 6724 | 0.005023 |
| 5 5 2 1 | 4 7 1 2 | 18 21 | (-) 6768 | 0.010672 |
| 5 5 2 1 | 5 7 1 2 | 19 21 | (-) 6769 | -0.008819 |
| 5 5 2 1 | 6 7 1 2 | 20 21 | (-) 6770 | 0.004493 |
| 5 5 2 1 | 12 8 1 2 | 26 22 | (-) 6830 | -0.008011 |
| 2 5 5 1 | 7 6 1 2 | 38 20 | (-) 6734 | 0.011219 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | (+) 6741 | -0.006739 |
| 1 5 6 1 | 7 6 1 2 | 45 20 | (-) 6741 | 0.009081 |
| 1 5 6 1 | 2 7 1 2 | 40 21 | (-) 6790 | 0.004832 |
| 4 5 7 1 | 1 6 1 2 | 52 20 | (-) 6748 | 0.010255 |
| 6 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004805 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.004396 |
| 6 1 1 5 | 7 9 1 1 | 7 51 | (-) 8377 | -0.011196 |
| 6 1 1 5 | 1 9 2 1 | 8 51 | (-) 8378 | 0.004892 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | (-) 8335 | 0.004668 |
| 5 1 2 5 | 8 10 1 1 | 22 52 | (-) 8446 | 0.004224 |
| 5 1 2 5 | 10 12 1 1 | 24 54 | (-) 8556 | -0.004189 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | (+) 8563 | 0.004266 |
| 8 1 3 5 | 3 12 1 1 | 31 54 | (-) 8563 | -0.004386 |
| 2 1 5 5 | 1 7 1 1 | 32 49 | (-) 8294 | -0.003911 |
| 2 1 5 5 | 2 8 1 1 | 33 50 | (-) 8349 | -0.004457 |
| 2 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.004157 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.003771 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | -0.013748 |
| 1 1 6 5 | 9 7 1 1 | 47 49 | (-) 8309 | 0.004930 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.004248 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (+) 8356 | 0.005097 |
| 1 1 6 5 | 2 8 1 1 | 40 50 | (-) 8356 | -0.006792 |
| 4 1 7 5 | 2 13 1 1 | 53 55 | (-) 8639 | 0.003730 |
| 6 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | -0.005141 |
| 5 3 2 7 | 11 4 1 1 | 25 66 | (-) 9205 | 0.004224 |
| 8 3 1 5 | 3 4 1 1 | 3 35 | (-) 10657 | -0.005170 |
| 8 3 1 5 | 1 4 2 1 | 4 35 | (-) 10658 | 0.004353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.003660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6372 %
Double Excitation Contribution (+/-): 0.3272 % / 1.0356 %
||T1||/||T2|| : 8.5077
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 | | -0.883958 |
| 2 1 | 1 2 | 8 | | -0.347868 |
| 5 6 | 3 1 | 40 | | 0.201491 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.026642 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.037166 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.028480 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.025250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023347
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.6292513479 17.1228001915
2 1.0335472876 28.1242523425
3 1.2544793226 34.1361188317
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.087409394772891
@@ 3 2 -197.683113455023744
@@ 3 3 -197.462181420005038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9688 %
Double Excitation Contribution : 3.0312 %
||T1||/||T2|| : 5.6560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.974196 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051071 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.049497 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.062506 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.035467 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.038103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196946
Printed all double excitations greater than 0.034820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3613 %
Double Excitation Contribution : 2.6387 %
||T1||/||T2|| : 6.0744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.940756 |
| 5 7 | 3 1 | 43 | | -0.236956 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.041178 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | 0.032544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.032488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2331 %
Double Excitation Contribution : 4.7669 %
||T1||/||T2|| : 4.4697
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 | | -0.950433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.051472 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.044964 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.058532 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | 0.049386 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.050355 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.072519 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.062115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043666
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.5962085372 16.2236595753
2 0.9766045306 26.5747611035
3 1.2143561829 33.0443126604
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.120452205430468
@@ 3 2 -197.740056212034148
@@ 3 3 -197.502304559748154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0829 %
Double Excitation Contribution (+/-): 0.2473 % / 0.6698 %
||T1||/||T2|| : 10.3942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.971490 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.023980 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.030512 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.020666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1628 %
Double Excitation Contribution (+/-): 0.1985 % / 0.6387 %
||T1||/||T2|| : 10.8832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.935364 |
| 5 7 | 3 1 | 43 | | -0.245303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 10 2 2 | 10 23 | (+) 1198 | 0.007544 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | (+) 994 | 0.004632 |
| 1 1 3 1 | 5 6 1 2 | 22 19 | (-) 994 | 0.007120 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | (+) 1218 | 0.004919 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | (+) 1334 | -0.004632 |
| 8 1 6 1 | 1 12 1 2 | 38 25 | (-) 1334 | -0.007120 |
| 5 1 7 1 | 6 11 1 1 | 46 11 | (-) 586 | 0.007464 |
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.009511 |
| 3 5 1 5 | 1 12 2 1 | 8 52 | (-) 2762 | -0.009632 |
| 3 5 1 5 | 2 12 2 1 | 9 52 | (-) 2763 | 0.008251 |
| 3 5 1 5 | 7 13 2 1 | 14 53 | (+) 2822 | 0.008140 |
| 3 5 1 5 | 2 14 2 1 | 9 54 | (-) 2871 | 0.004811 |
| 4 5 2 5 | 1 13 1 1 | 15 53 | (+) 2823 | -0.010130 |
| 4 5 2 5 | 2 13 1 1 | 16 53 | (+) 2824 | 0.004291 |
| 1 5 3 5 | 3 8 1 1 | 20 48 | (+) 2558 | 0.003799 |
| 1 5 3 5 | 3 8 1 1 | 20 48 | (-) 2558 | 0.007268 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.017530 |
| 1 5 3 5 | 5 12 1 1 | 22 52 | (-) 2776 | -0.004020 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.012718 |
| 1 5 3 5 | 4 13 1 1 | 21 53 | (-) 2829 | 0.003667 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | (+) 2883 | -0.005376 |
| 1 5 3 5 | 4 14 1 1 | 21 54 | (-) 2883 | 0.008206 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | (+) 2890 | -0.007805 |
| 1 5 3 5 | 11 14 1 1 | 28 54 | (-) 2890 | 0.007440 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.004280 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (+) 2735 | 0.005391 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | (-) 2735 | -0.009552 |
| 7 5 5 5 | 6 14 1 1 | 36 54 | (-) 2898 | 0.004156 |
| 7 5 5 5 | 7 14 1 1 | 37 54 | (-) 2899 | -0.004403 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | (+) 2747 | 0.008372 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | (-) 2747 | -0.011462 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (+) 2754 | 0.007306 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | (-) 2754 | -0.012345 |
| 5 5 7 5 | 8 12 1 1 | 48 52 | (+) 2802 | -0.004918 |
| 5 5 7 5 | 9 12 1 1 | 49 52 | (+) 2803 | -0.003824 |
| 5 5 7 5 | 11 12 1 1 | 51 52 | (+) 2805 | -0.004772 |
| 5 5 7 5 | 13 12 1 1 | 53 52 | (+) 2807 | -0.005159 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | 0.009014 |
| 5 5 7 5 | 9 14 1 1 | 49 54 | (-) 2911 | 0.009506 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | (+) 3026 | -0.005114 |
| 3 6 1 6 | 2 3 1 1 | 2 57 | (-) 3026 | 0.005170 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | (+) 3033 | -0.004994 |
| 3 6 1 6 | 2 3 2 1 | 9 57 | (-) 3033 | 0.003758 |
| 1 6 3 6 | 6 3 1 1 | 23 57 | (-) 3047 | 0.006288 |
| 1 6 3 6 | 13 3 1 1 | 30 57 | (-) 3054 | 0.004652 |
| 7 6 5 6 | 7 2 1 1 | 37 56 | (-) 3007 | 0.005436 |
| 8 6 6 6 | 3 2 1 1 | 40 56 | (-) 3010 | -0.003867 |
| 5 6 7 6 | 10 1 1 1 | 50 55 | (+) 2966 | -0.003799 |
| 5 6 7 6 | 10 1 1 1 | 50 55 | (-) 2966 | -0.007268 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | (+) 3019 | -0.004630 |
| 5 6 7 6 | 9 2 1 1 | 49 56 | (-) 3019 | 0.005334 |
| 4 1 1 2 | 1 7 1 1 | 1 21 | (+) 4413 | 0.006882 |
| 2 1 3 2 | 5 8 1 1 | 18 22 | (+) 4467 | -0.008564 |
| 6 1 7 2 | 5 9 1 1 | 35 23 | (+) 4521 | 0.003968 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.012131 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (-) 5330 | -0.005002 |
| 6 5 7 6 | 1 8 1 1 | 31 45 | (-) 5331 | -0.007164 |
| 6 5 7 6 | 2 8 1 1 | 32 45 | (+) 5332 | 0.005552 |
| 6 5 7 6 | 2 8 1 1 | 32 45 | (-) 5332 | 0.006472 |
| 6 5 7 6 | 4 8 1 1 | 34 45 | (+) 5334 | 0.005508 |
| 7 5 1 1 | 1 10 1 2 | 1 24 | (+) 6913 | -0.003797 |
| 7 5 1 1 | 1 10 1 2 | 1 24 | (-) 6913 | 0.007223 |
| 7 5 1 1 | 2 10 1 2 | 2 24 | (-) 6914 | 0.004791 |
| 7 5 1 1 | 3 10 1 2 | 3 24 | (-) 6915 | -0.007723 |
| 7 5 1 1 | 2 11 1 2 | 2 25 | (-) 6968 | 0.010672 |
| 7 5 1 1 | 3 11 1 2 | 3 25 | (-) 6969 | -0.008819 |
| 7 5 1 1 | 4 11 1 2 | 4 25 | (-) 6970 | 0.004493 |
| 7 5 1 1 | 2 11 2 2 | 9 25 | (-) 6975 | 0.017495 |
| 7 5 1 1 | 3 11 2 2 | 10 25 | (-) 6976 | -0.010593 |
| 7 5 1 1 | 4 11 2 2 | 11 25 | (-) 6977 | 0.006635 |
| 7 5 1 1 | 4 12 1 2 | 4 26 | (-) 7024 | -0.003767 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.004563 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | (-) 6928 | -0.014240 |
| 8 5 2 1 | 3 10 1 2 | 17 24 | (-) 6929 | 0.005471 |
| 5 5 3 1 | 2 10 1 2 | 19 24 | (-) 6931 | 0.005023 |
| 5 5 3 1 | 12 10 1 2 | 29 24 | (-) 6941 | 0.009081 |
| 5 5 3 1 | 14 11 1 2 | 31 25 | (-) 6997 | 0.004832 |
| 5 5 3 1 | 7 12 1 2 | 24 26 | (-) 7044 | -0.008011 |
| 3 5 5 1 | 5 10 1 2 | 36 24 | (-) 6948 | 0.011219 |
| 1 5 7 1 | 2 10 1 2 | 43 24 | (-) 6955 | 0.010255 |
| 1 5 7 1 | 6 10 1 2 | 47 24 | (-) 6959 | -0.004193 |
| 7 7 1 3 | 3 7 2 1 | 10 42 | (-) 7894 | 0.004805 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | (-) 8542 | 0.004668 |
| 5 1 3 5 | 6 11 1 1 | 23 53 | (-) 8501 | -0.003911 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.004248 |
| 5 1 3 5 | 7 12 1 1 | 24 54 | (-) 8556 | -0.006792 |
| 5 1 3 5 | 14 12 1 1 | 31 54 | (-) 8563 | -0.004457 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.003771 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | -0.013748 |
| 3 1 5 5 | 7 11 1 1 | 38 53 | (-) 8516 | 0.004930 |
| 1 1 7 5 | 5 7 1 1 | 46 49 | (-) 8308 | 0.004224 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.004396 |
| 1 1 7 5 | 11 12 1 1 | 52 54 | (-) 8584 | -0.011196 |
| 1 1 7 5 | 12 12 1 1 | 53 54 | (-) 8585 | 0.004892 |
| 7 2 1 6 | 6 1 2 1 | 13 56 | (-) 8653 | -0.004224 |
| 7 2 1 6 | 4 5 1 1 | 4 60 | (-) 8860 | -0.005141 |
| 8 2 2 6 | 1 3 1 1 | 15 58 | (-) 8763 | -0.004386 |
| 5 2 3 6 | 11 2 1 1 | 28 57 | (-) 8722 | -0.004157 |
| 5 2 3 6 | 5 3 1 1 | 22 58 | (-) 8770 | -0.004189 |
| 1 2 7 6 | 3 4 1 1 | 44 59 | (-) 8846 | 0.003730 |
| 6 5 3 2 | 2 6 1 1 | 15 20 | (+) 10114 | 0.006739 |
| 7 1 2 6 | 2 7 1 1 | 8 45 | (-) 11032 | -0.005170 |
| 7 1 2 6 | 3 7 1 1 | 9 45 | (-) 11033 | 0.004353 |
| 7 1 2 6 | 5 9 1 1 | 11 47 | (+) 11109 | -0.005097 |
| 6 1 3 6 | 1 9 1 1 | 14 47 | (+) 11112 | -0.004266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.003660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6372 %
Double Excitation Contribution (+/-): 0.3272 % / 1.0356 %
||T1||/||T2|| : 8.5077
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 | | -0.883958 |
| 3 1 | 1 2 | 8 | | -0.347868 |
| 5 7 | 3 1 | 43 | | 0.201491 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.026642 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.025250 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.037166 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.028480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.023347
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 0.9853460646 26.8126303436
2 0.9887368299 26.9048977603
3 1.3347275972 36.3197854619
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.731314678040604
@@ 4 2 -197.727923912763288
@@ 4 3 -197.381933145481582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3294 %
Double Excitation Contribution : 2.6706 %
||T1||/||T2|| : 6.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.691822 |
| 7 6 | 1 1 | 24 | | -0.691822 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.039376 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.039376 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.039376 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.039376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197311
Printed all double excitations greater than 0.032684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0292 %
Double Excitation Contribution : 2.9708 %
||T1||/||T2|| : 5.7150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.691971 |
| 7 6 | 1 1 | 24 | | 0.691971 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.047292 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.041732 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.041733 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.047292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8778 %
Double Excitation Contribution : 5.1222 %
||T1||/||T2|| : 4.3038
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 | | 0.684987 |
| 3 2 | 1 1 | 7 | | 0.684989 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.064533 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.052224 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.052224 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.064533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194811
Printed all double excitations greater than 0.045264
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 0.9621913526 26.1825585779
2 0.9856262330 26.8202541125
3 1.3234515357 36.0129482223
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.754469390086854
@@ 4 2 -197.731034509679461
@@ 4 3 -197.393209206901332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2187 %
Double Excitation Contribution (+/-): 0.1924 % / 0.5890 %
||T1||/||T2|| : 11.2687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.694635 |
| 7 6 | 1 1 | 24 | | 0.694635 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.018442 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.018442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1031 %
Double Excitation Contribution (+/-): 0.2030 % / 0.6938 %
||T1||/||T2|| : 10.5118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.698241 |
| 7 6 | 1 1 | 24 | | -0.698241 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.022455 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.022455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5643 %
Double Excitation Contribution (+/-): 0.3398 % / 1.0960 %
||T1||/||T2|| : 8.2856
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 | | 0.693586 |
| 3 2 | 1 1 | 7 | | 0.693541 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.026748 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.026750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023964
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
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 0.7644433134 20.8015607075
2 0.8110436969 22.0696216486
3 1.1268605504 30.6634353883
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.952217429248236
@@ 5 2 -197.905617045698989
@@ 5 3 -197.589800192228097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2005 %
Double Excitation Contribution : 2.7995 %
||T1||/||T2|| : 5.8924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.695725 |
| 3 7 | 1 1 | 63 | | -0.695725 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.050310 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.045384 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.050310 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.045384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9766 %
Double Excitation Contribution : 3.0234 %
||T1||/||T2|| : 5.6635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.692335 |
| 3 7 | 1 1 | 63 | | 0.692335 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.049813 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.035262 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.043339 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.035262 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.049813 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.043339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196953
Printed all double excitations greater than 0.034776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6472 %
Double Excitation Contribution : 3.3528 %
||T1||/||T2|| : 5.3689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.966040 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.050903 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.060217 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.045545 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.045545 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.049050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196619
Printed all double excitations greater than 0.036621
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
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 0.7153425232 19.4654602405
2 0.7463487657 20.3091830193
3 1.0901220550 29.6637300756
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.001318219440350
@@ 5 2 -197.970311976895800
@@ 5 3 -197.626538687595456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2761 %
Double Excitation Contribution (+/-): 0.2365 % / 0.4874 %
||T1||/||T2|| : 11.7105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.696524 |
| 3 7 | 1 1 | 63 | | 0.696524 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.019548 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.019548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199275
Printed all double excitations greater than 0.017017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1759 %
Double Excitation Contribution (+/-): 0.2082 % / 0.6159 %
||T1||/||T2|| : 10.9703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.701633 |
| 3 7 | 1 1 | 63 | | 0.701633 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.018342 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020032 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.018342 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0236 %
Double Excitation Contribution (+/-): 0.2887 % / 0.6876 %
||T1||/||T2|| : 10.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.965492 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.023909 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.020045 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.022824 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.020045 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.022824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019762
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.6754457973 18.3798151032
2 0.8409244087 22.8827171758
3 1.2017397052 32.7010008393
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.041214945344620
@@ 6 2 -197.875736333974885
@@ 6 3 -197.514921037413586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0205 %
Double Excitation Contribution : 2.9795 %
||T1||/||T2|| : 5.7064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.974743 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.040868 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.041678 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.034909 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.062814 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.045296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7817 %
Double Excitation Contribution : 3.2183 %
||T1||/||T2|| : 5.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.969166 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.067954 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.051219 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.037028 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.040730 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.036549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.035879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9202 %
Double Excitation Contribution : 5.0798 %
||T1||/||T2|| : 4.3227
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 | 15 | | 0.953831 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | 0.062734 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.053967 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.084123 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.050976 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.061741 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.048622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194854
Printed all double excitations greater than 0.045077
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.6566326403 17.8678830602
2 0.8309798205 22.6121111663
3 1.1754254670 31.9849539933
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.060028102334257
@@ 6 2 -197.885680922144729
@@ 6 3 -197.541235275619442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1196 %
Double Excitation Contribution (+/-): 0.2394 % / 0.6410 %
||T1||/||T2|| : 10.6105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.988438 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.022129 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.027689 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.023411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0499 %
Double Excitation Contribution (+/-): 0.2352 % / 0.7149 %
||T1||/||T2|| : 10.2103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.983880 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.030747 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.020424 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.026365 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.021063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4128 %
Double Excitation Contribution (+/-): 0.3867 % / 1.2005 %
||T1||/||T2|| : 7.8743
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 | 15 | | 0.950285 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.032766 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | -0.026132 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.027570 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.040489 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.029699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025197
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.6754457973 18.3798151032
2 0.8409244087 22.8827171758
3 1.2017397052 32.7010008393
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.041214945344620
@@ 7 2 -197.875736333974885
@@ 7 3 -197.514921037413586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0205 %
Double Excitation Contribution : 2.9795 %
||T1||/||T2|| : 5.7064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.974743 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.040868 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.034909 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.041678 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.045296 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.062814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7817 %
Double Excitation Contribution : 3.2183 %
||T1||/||T2|| : 5.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.969166 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.037028 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.040730 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.036549 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.051219 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.067954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.035879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9202 %
Double Excitation Contribution : 5.0798 %
||T1||/||T2|| : 4.3227
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 | 18 | | 0.953831 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | 0.062734 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.084123 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.053967 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.050976 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.048622 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.061741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194854
Printed all double excitations greater than 0.045077
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.6566326403 17.8678830602
2 0.8309798205 22.6121111663
3 1.1754254670 31.9849539933
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.060028102334257
@@ 7 2 -197.885680922144729
@@ 7 3 -197.541235275619442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1196 %
Double Excitation Contribution (+/-): 0.2394 % / 0.6410 %
||T1||/||T2|| : 10.6105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.988438 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.022129 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.023411 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.027689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0499 %
Double Excitation Contribution (+/-): 0.2352 % / 0.7149 %
||T1||/||T2|| : 10.2103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.983880 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.020424 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.021063 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.026365 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.030747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4128 %
Double Excitation Contribution (+/-): 0.3867 % / 1.2005 %
||T1||/||T2|| : 7.8743
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 | 18 | | 0.950285 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.032766 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | -0.026132 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.040489 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.027570 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.029699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025197
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 0.7644433295 20.8015611457
2 0.7671305259 20.8746834784
3 1.5602258388 42.4559047536
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.952217413145263
@@ 8 2 -197.949530216778555
@@ 8 3 -197.156434903853665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2005 %
Double Excitation Contribution : 2.7995 %
||T1||/||T2|| : 5.8924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.695725 |
| 3 6 | 1 1 | 24 | | 0.695725 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.041459 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.034376 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.034376 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.041459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3310 %
Double Excitation Contribution : 2.6690 %
||T1||/||T2|| : 6.0388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.696004 |
| 3 6 | 1 1 | 24 | | 0.696004 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.040934 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.033006 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.033006 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.040934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197313
Printed all double excitations greater than 0.032674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.4559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9904 %
Double Excitation Contribution : 5.0096 %
||T1||/||T2|| : 4.3545
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 | 14 | | 0.687807 |
| 7 2 | 1 1 | 7 | | 0.687809 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.059857 |
| 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.059857 |
| 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | -0.046274 |
| 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | -0.046274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194926
Printed all double excitations greater than 0.044764
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 0.7463489780 20.3091887939
2 0.7687238848 20.9180409801
3 1.5473493728 42.1055182904
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.970311764684510
@@ 8 2 -197.947936857861038
@@ 8 3 -197.169311369836208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1759 %
Double Excitation Contribution (+/-): 0.2082 % / 0.6158 %
||T1||/||T2|| : 10.9705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.701633 |
| 3 6 | 1 1 | 24 | | 0.701633 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019714 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.019714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1034 %
Double Excitation Contribution (+/-): 0.2275 % / 0.6691 %
||T1||/||T2|| : 10.5136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.702320 |
| 3 6 | 1 1 | 24 | | 0.702320 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.019948 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.019948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.018937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4555 %
Double Excitation Contribution (+/-): 0.3381 % / 1.2064 %
||T1||/||T2|| : 7.9840
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 | 14 | | 0.699442 |
| 7 2 | 1 1 | 7 | | 0.699439 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.030852 |
| 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.030852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024856
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -198.7166607426410962
Iter. 1: Coupled cluster CC3 energy : -198.7268217306755673
Iter. 2: Coupled cluster CC3 energy : -198.7266447335828445
Iter. 3: Coupled cluster CC3 energy : -198.7267531278546073
Iter. 4: Coupled cluster CC3 energy : -198.7267709574523451
Iter. 5: Coupled cluster CC3 energy : -198.7267682484975069
Iter. 6: Coupled cluster CC3 energy : -198.7267683127191447
Iter. 7: Coupled cluster CC3 energy : -198.7267683571556347
Iter. 8: Coupled cluster CC3 energy : -198.7267683433507557
Iter. 9: Coupled cluster CC3 energy : -198.7267683424433358
CC3 energy converged to within 0.10D-07 is -198.726768342443
Final 2-norm of the CC vector function: 5.41666075D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.2330905829
Total RSTAR energy: -198.7166607426
Total CC3 energy: -198.7267683424
+--------------------------------------------+
! 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: 12175
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= 1.230020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9905916432 26.9553697990
2 1.0898425530 29.6561244381
3 1.2302728838 33.4774281237
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.736176699217538
@@ 1 2 -197.636925789441364
@@ 1 3 -197.496495458660718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0173 %
Double Excitation Contribution : 2.9827 %
||T1||/||T2|| : 5.7032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.691831 |
| 7 7 | 1 1 | 62 | | 0.691831 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037232 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037232 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.050863 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.050863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0751 %
Double Excitation Contribution : 3.9249 %
||T1||/||T2|| : 4.9475
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 | | -0.208296 |
| 6 6 | 1 1 | 55 | | 0.651238 |
| 7 7 | 1 1 | 62 | | 0.651238 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049559 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.072347 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.049559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.196036
Printed all double excitations greater than 0.039623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9523 %
Double Excitation Contribution : 4.0477 %
||T1||/||T2|| : 4.8688
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 | | 0.938296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.044043 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.053137 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.053137 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.052245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.195910
Printed all double excitations greater than 0.040238
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= 1.230273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990592 26.955381
2 1.089843 29.656141
3 1.230273 33.477441
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.496494981423268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0173 %
Double Excitation Contribution : 2.9827 %
||T1||/||T2|| : 5.7032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.691831 |
| 7 7 | 1 1 | 62 | | 0.691831 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037232 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037232 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.050863 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.050863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.196995
Printed all double excitations greater than 0.034541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0751 %
Double Excitation Contribution : 3.9249 %
||T1||/||T2|| : 4.9475
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 | | -0.208296 |
| 6 6 | 1 1 | 55 | | 0.651238 |
| 7 7 | 1 1 | 62 | | 0.651238 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049559 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.072346 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.049559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.196036
Printed all double excitations greater than 0.039623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9523 %
Double Excitation Contribution : 4.0477 %
||T1||/||T2|| : 4.8688
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 | | 0.938296 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.044043 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | -0.053137 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | -0.053137 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | 6938 | 0.052245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.195910
Printed all double excitations greater than 0.040238
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= 1.089843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990451 26.951547
2 1.089647 29.650806
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= 1.089647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990451 26.951539
2 1.089647 29.650794
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.637121671684355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0337 %
Double Excitation Contribution : 2.9663 %
||T1||/||T2|| : 5.7194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.691894 |
| 7 7 | 1 1 | 62 | | 0.691894 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037119 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037119 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.050615 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.050615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1067 %
Double Excitation Contribution : 3.8933 %
||T1||/||T2|| : 4.9684
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 | | -0.208158 |
| 6 6 | 1 1 | 55 | | 0.651419 |
| 7 7 | 1 1 | 62 | | 0.651419 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.049266 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | -0.071815 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.049266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.196068
Printed all double excitations greater than 0.039463
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.990451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990358 26.949014
Converged root to diff. 0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.736410269050026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0444 %
Double Excitation Contribution : 2.9556 %
||T1||/||T2|| : 5.7301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | -0.691934 |
| 7 7 | 1 1 | 62 | | 0.691934 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | 0.037045 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | -0.037045 |
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.050457 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | -0.050457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034384
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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= 1.164122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9259908041 25.1974915462
2 0.9646438421 26.2492942143
3 1.1655249772 31.7155479600
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.800777538307443
@@ 1 2 -197.762124500300388
@@ 1 3 -197.561243365274777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2640 %
Double Excitation Contribution (+/-): 0.3570 % / 0.3790 %
||T1||/||T2|| : 11.6133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.673693 |
| 7 7 | 1 1 | 62 | | 0.673693 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0708 %
Double Excitation Contribution (+/-): 0.2274 % / 0.7018 %
||T1||/||T2|| : 10.3254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.693997 |
| 7 7 | 1 1 | 62 | | -0.693997 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.038754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8123 %
Double Excitation Contribution (+/-): 0.3237 % / 0.8640 %
||T1||/||T2|| : 9.1211
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 | | 0.951944 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.026768 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.026768 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.031181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021796
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= 1.165525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925994 25.197572
2 0.964647 26.249377
3 1.165529 31.715644
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 -197.561239833343308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2640 %
Double Excitation Contribution (+/-): 0.3570 % / 0.3790 %
||T1||/||T2|| : 11.6133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.673692 |
| 7 7 | 1 1 | 62 | | 0.673692 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0708 %
Double Excitation Contribution (+/-): 0.2274 % / 0.7018 %
||T1||/||T2|| : 10.3254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.693997 |
| 7 7 | 1 1 | 62 | | -0.693997 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.038754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.7156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8123 %
Double Excitation Contribution (+/-): 0.3237 % / 0.8640 %
||T1||/||T2|| : 9.1211
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 | | 0.951944 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.026768 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.026768 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | -0.031181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021796
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= 0.964647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925737 25.190592
2 0.964419 26.243179
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= 0.964419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925737 25.190580
2 0.964419 26.243167
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.762349671507934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2694 %
Double Excitation Contribution (+/-): 0.3536 % / 0.3770 %
||T1||/||T2|| : 11.6564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.673721 |
| 7 7 | 1 1 | 62 | | 0.673721 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0778 %
Double Excitation Contribution (+/-): 0.2258 % / 0.6964 %
||T1||/||T2|| : 10.3651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.694031 |
| 7 7 | 1 1 | 62 | | -0.694031 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | -0.038463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019206
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.925737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925697 25.189497
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.801071336672095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2703 %
Double Excitation Contribution (+/-): 0.3530 % / 0.3766 %
||T1||/||T2|| : 11.6641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 55 | | 0.673725 |
| 7 7 | 1 1 | 62 | | 0.673725 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.030677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.199269
Printed all double excitations greater than 0.017084
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.254479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6322537674 17.2045001829
2 1.0326590753 28.1000828560
3 1.2535966432 34.1120999033
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.094514575044570
@@ 2 2 -197.694109267139282
@@ 2 3 -197.473171699210781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1913 %
Double Excitation Contribution : 3.8087 %
||T1||/||T2|| : 5.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.969954 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043918 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058192 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074845 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.041410 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.039032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8405 %
Double Excitation Contribution : 3.1595 %
||T1||/||T2|| : 5.5363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.937780 |
| 5 6 | 3 1 | 40 | | -0.237500 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.052890 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.039748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3299 %
Double Excitation Contribution : 6.6701 %
||T1||/||T2|| : 3.7406
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 | | -0.942486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.056108 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.069009 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.055069 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | 0.058193 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.103321 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.070127 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.082614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.193215
Printed all double excitations greater than 0.051653
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.253597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632251 17.204438
2 1.032659 28.100090
3 1.253596 34.112074
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 -197.473172647277778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1912 %
Double Excitation Contribution : 3.8088 %
||T1||/||T2|| : 5.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.969954 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043918 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058192 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074845 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.041410 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.061562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.039032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8405 %
Double Excitation Contribution : 3.1595 %
||T1||/||T2|| : 5.5363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.937781 |
| 5 6 | 3 1 | 40 | | -0.237500 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.052890 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.039748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3299 %
Double Excitation Contribution : 6.6701 %
||T1||/||T2|| : 3.7406
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 | | -0.942486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 6 1 2 | 7 19 | 979 | 0.056108 |
| 6 1 5 1 | 5 6 1 2 | 35 19 | 1007 | 0.069009 |
| 5 1 6 1 | 5 6 1 2 | 42 19 | 1014 | 0.055069 |
| 5 1 2 5 | 5 8 1 1 | 19 50 | 8335 | 0.058193 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | 0.103321 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.070127 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.082614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.193215
Printed all double excitations greater than 0.051653
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= 1.032659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631844 17.193340
2 1.032781 28.103399
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= 1.032781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631844 17.193347
2 1.032781 28.103398
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.693987445973505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2431 %
Double Excitation Contribution : 3.7569 %
||T1||/||T2|| : 5.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.970258 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043525 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057762 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.073952 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.041027 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.060659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8706 %
Double Excitation Contribution : 3.1294 %
||T1||/||T2|| : 5.5637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.938012 |
| 5 6 | 3 1 | 40 | | -0.237382 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.052030 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.038973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035380
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.631844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631267 17.177642
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.631267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631266 17.177615
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.095502587951586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3203 %
Double Excitation Contribution : 3.6797 %
||T1||/||T2|| : 5.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.970713 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.042932 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057111 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.072633 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | -0.040445 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | -0.059329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196286
Printed all double excitations greater than 0.038365
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.214356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5996164765 16.3163943198
2 0.9758412593 26.5539914356
3 1.2136100674 33.0240098251
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.127151865976401
@@ 2 2 -197.750927083113339
@@ 2 3 -197.513158275042059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8458 %
Double Excitation Contribution (+/-): 0.3138 % / 0.8404 %
||T1||/||T2|| : 9.2541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.969620 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.036695 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.026132 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9865 %
Double Excitation Contribution (+/-): 0.2406 % / 0.7728 %
||T1||/||T2|| : 9.8829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.933648 |
| 5 6 | 3 1 | 40 | | -0.246153 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.023112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9065 %
Double Excitation Contribution (+/-): 0.4777 % / 1.6158 %
||T1||/||T2|| : 6.8386
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 | | -0.889366 |
| 2 1 | 1 2 | 8 | | -0.327396 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.032544 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.061033 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.032320 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.032424 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.041212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028938
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.213610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599614 16.316318
2 0.975841 26.553980
3 1.213608 33.023953
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.513160347134544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8458 %
Double Excitation Contribution (+/-): 0.3138 % / 0.8404 %
||T1||/||T2|| : 9.2540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.969621 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.036695 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.026132 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9865 %
Double Excitation Contribution (+/-): 0.2406 % / 0.7728 %
||T1||/||T2|| : 9.8829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.933649 |
| 5 6 | 3 1 | 40 | | -0.246154 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.023111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9065 %
Double Excitation Contribution (+/-): 0.4777 % / 1.6158 %
||T1||/||T2|| : 6.8386
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 | | -0.889367 |
| 2 1 | 1 2 | 8 | | -0.327396 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 5 6 1 2 | 35 19 | (-) 1007 | -0.032544 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | -0.061033 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | (-) 8308 | 0.032320 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.032424 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | -0.041212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028938
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= 0.975841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599185 16.304663
2 0.975942 26.556736
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= 0.975942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599186 16.304672
2 0.975942 26.556737
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -197.750826186051967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8624 %
Double Excitation Contribution (+/-): 0.3091 % / 0.8285 %
||T1||/||T2|| : 9.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.969801 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.036233 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025690 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.029110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9973 %
Double Excitation Contribution (+/-): 0.2380 % / 0.7648 %
||T1||/||T2|| : 9.9361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.933840 |
| 5 6 | 3 1 | 40 | | -0.246128 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.022661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020027
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.599186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598652 16.290148
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598651 16.290111
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.128117770930629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8843 %
Double Excitation Contribution (+/-): 0.3029 % / 0.8128 %
||T1||/||T2|| : 9.4141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.970025 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | 0.035620 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | -0.025116 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | 0.028543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021126
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.254479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6322537674 17.2045001829
2 1.0326590753 28.1000828560
3 1.2535966432 34.1120999033
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.094514575044570
@@ 3 2 -197.694109267139282
@@ 3 3 -197.473171699210781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1913 %
Double Excitation Contribution : 3.8087 %
||T1||/||T2|| : 5.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.969954 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058192 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061562 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074845 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.041410 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.039032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8405 %
Double Excitation Contribution : 3.1595 %
||T1||/||T2|| : 5.5363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.937780 |
| 5 7 | 3 1 | 43 | | -0.237500 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.039748 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.052890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3299 %
Double Excitation Contribution : 6.6701 %
||T1||/||T2|| : 3.7406
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 | | -0.942486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.056108 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.055069 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.069009 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | 0.058193 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.082614 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.103321 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.070127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.193215
Printed all double excitations greater than 0.051653
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.253597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632251 17.204438
2 1.032659 28.100090
3 1.253596 34.112074
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 -197.473172647277750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1912 %
Double Excitation Contribution : 3.8088 %
||T1||/||T2|| : 5.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.969954 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058192 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.061562 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074845 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.041410 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.039032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8405 %
Double Excitation Contribution : 3.1595 %
||T1||/||T2|| : 5.5363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.937781 |
| 5 7 | 3 1 | 43 | | -0.237500 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.039748 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.052890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3299 %
Double Excitation Contribution : 6.6701 %
||T1||/||T2|| : 3.7406
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 | | -0.942486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 2 | 2 23 | 1190 | 0.056108 |
| 1 1 3 1 | 6 10 1 2 | 23 23 | 1211 | 0.055069 |
| 1 1 3 1 | 13 10 1 2 | 30 23 | 1218 | 0.069009 |
| 7 1 1 5 | 3 12 2 1 | 10 54 | 8542 | 0.058193 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.082614 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | 0.103321 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.070127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.193215
Printed all double excitations greater than 0.051653
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= 1.032659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631844 17.193340
2 1.032781 28.103399
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= 1.032781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631844 17.193347
2 1.032781 28.103398
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.693987445973505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2431 %
Double Excitation Contribution : 3.7569 %
||T1||/||T2|| : 5.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.970258 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057762 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.060659 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.073952 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.041027 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8706 %
Double Excitation Contribution : 3.1294 %
||T1||/||T2|| : 5.5637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.938012 |
| 5 7 | 3 1 | 43 | | -0.237382 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.038973 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.052030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.196846
Printed all double excitations greater than 0.035380
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.631844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631267 17.177642
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.631267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.631266 17.177615
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.095502587951586
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3203 %
Double Excitation Contribution : 3.6797 %
||T1||/||T2|| : 5.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.970713 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057111 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | -0.059329 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.072633 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | -0.040445 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.042932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196286
Printed all double excitations greater than 0.038365
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.214356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5996164765 16.3163943198
2 0.9758412593 26.5539914356
3 1.2136100674 33.0240098251
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.127151865976401
@@ 3 2 -197.750927083113339
@@ 3 3 -197.513158275042059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8458 %
Double Excitation Contribution (+/-): 0.3138 % / 0.8404 %
||T1||/||T2|| : 9.2541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.969620 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029542 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.036695 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.026132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9865 %
Double Excitation Contribution (+/-): 0.2406 % / 0.7728 %
||T1||/||T2|| : 9.8829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.933648 |
| 5 7 | 3 1 | 43 | | -0.246153 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.023112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9065 %
Double Excitation Contribution (+/-): 0.4777 % / 1.6158 %
||T1||/||T2|| : 6.8386
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 | | -0.889366 |
| 3 1 | 1 2 | 8 | | -0.327396 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.032544 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.041212 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.061033 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.032320 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.032424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028938
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.213610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599614 16.316318
2 0.975841 26.553980
3 1.213608 33.023953
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.513160347134544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8458 %
Double Excitation Contribution (+/-): 0.3138 % / 0.8404 %
||T1||/||T2|| : 9.2540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.969621 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029542 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.036695 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.026132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9865 %
Double Excitation Contribution (+/-): 0.2406 % / 0.7728 %
||T1||/||T2|| : 9.8829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.933649 |
| 5 7 | 3 1 | 43 | | -0.246154 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.023111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9065 %
Double Excitation Contribution (+/-): 0.4777 % / 1.6158 %
||T1||/||T2|| : 6.8386
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 | | -0.889367 |
| 3 1 | 1 2 | 8 | | -0.327396 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 10 1 2 | 30 23 | (-) 1218 | -0.032544 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | -0.041212 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | -0.061033 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | (-) 8515 | 0.032320 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.032424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028938
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= 0.975841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599185 16.304663
2 0.975942 26.556736
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= 0.975942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.599186 16.304672
2 0.975942 26.556737
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -197.750826186051967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8624 %
Double Excitation Contribution (+/-): 0.3091 % / 0.8285 %
||T1||/||T2|| : 9.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.969801 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.029110 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.036233 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021332
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9973 %
Double Excitation Contribution (+/-): 0.2380 % / 0.7648 %
||T1||/||T2|| : 9.9361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.933840 |
| 5 7 | 3 1 | 43 | | -0.246128 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.022661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020027
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.599186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598652 16.290148
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598651 16.290111
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.128117770930629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8843 %
Double Excitation Contribution (+/-): 0.3029 % / 0.8128 %
||T1||/||T2|| : 9.4141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.970025 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | 0.028543 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | 0.035620 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | 0.025116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021126
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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= 1.334728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9876956130 26.8765648074
2 0.9907066071 26.9584981244
3 1.3328720438 36.2692932875
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.739072729461043
@@ 4 2 -197.736061735371777
@@ 4 3 -197.393896298609008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8025 %
Double Excitation Contribution : 3.1975 %
||T1||/||T2|| : 5.5022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.689847 |
| 7 6 | 1 1 | 24 | | -0.689847 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045630 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.045630 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.045630 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4147 %
Double Excitation Contribution : 3.5853 %
||T1||/||T2|| : 5.1857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.689678 |
| 7 6 | 1 1 | 24 | | 0.689678 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.053582 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048235 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048235 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.053582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196382
Printed all double excitations greater than 0.037870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2051 %
Double Excitation Contribution : 8.7949 %
||T1||/||T2|| : 3.2203
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 | | 0.671521 |
| 3 2 | 1 1 | 7 | | 0.671522 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.086903 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.094544 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.091926 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.091926 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.094544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059312
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= 1.332872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.987693 26.876484
2 0.990704 26.958424
3 1.332872 36.269302
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.393895964815357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8025 %
Double Excitation Contribution : 3.1975 %
||T1||/||T2|| : 5.5022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.689847 |
| 7 6 | 1 1 | 24 | | -0.689847 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045630 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.045630 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.045630 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4147 %
Double Excitation Contribution : 3.5853 %
||T1||/||T2|| : 5.1857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.689678 |
| 7 6 | 1 1 | 24 | | 0.689678 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.053582 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048235 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.048235 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.053582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196382
Printed all double excitations greater than 0.037870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2051 %
Double Excitation Contribution : 8.7949 %
||T1||/||T2|| : 3.2203
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 | | 0.671522 |
| 3 2 | 1 1 | 7 | | 0.671522 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.086903 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.094544 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.091926 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.091926 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.094544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059312
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= 0.990704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.987309 26.866045
2 0.990360 26.949062
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= 0.990360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.987309 26.866033
2 0.990359 26.949051
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.736408916365775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8472 %
Double Excitation Contribution : 3.1528 %
||T1||/||T2|| : 5.5423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.690017 |
| 7 6 | 1 1 | 24 | | -0.690017 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045045 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.045045 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.045045 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196822
Printed all double excitations greater than 0.035512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4682 %
Double Excitation Contribution : 3.5318 %
||T1||/||T2|| : 5.2263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.689876 |
| 7 6 | 1 1 | 24 | | 0.689876 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.052982 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.047630 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.047630 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.052982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196436
Printed all double excitations greater than 0.037586
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.987309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.987305 26.865926
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.739463713253770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8472 %
Double Excitation Contribution : 3.1528 %
||T1||/||T2|| : 5.5423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.690017 |
| 7 6 | 1 1 | 24 | | -0.690017 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.045045 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.045045 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | -0.045045 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | -0.045045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196822
Printed all double excitations greater than 0.035512
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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= 1.323452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9648435356 26.2547281504
2 0.9880306178 26.8856807517
3 1.3235125998 36.0146098590
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.761924806818996
@@ 4 2 -197.738737724661348
@@ 4 3 -197.403255742676635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0644 %
Double Excitation Contribution (+/-): 0.2289 % / 0.7067 %
||T1||/||T2|| : 10.2901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.693973 |
| 7 6 | 1 1 | 24 | | 0.693973 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021482 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9092 %
Double Excitation Contribution (+/-): 0.2441 % / 0.8467 %
||T1||/||T2|| : 9.5222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.697480 |
| 7 6 | 1 1 | 24 | | -0.697480 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.025644 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.025644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9171 %
Double Excitation Contribution (+/-): 0.4386 % / 1.6444 %
||T1||/||T2|| : 6.8563
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 | | 0.691193 |
| 3 2 | 1 1 | 7 | | 0.691168 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.043788 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.043790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028865
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= 1.323513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964844 26.254732
2 0.988031 26.885685
3 1.323513 36.014615
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.403255550821655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0644 %
Double Excitation Contribution (+/-): 0.2289 % / 0.7067 %
||T1||/||T2|| : 10.2901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.693973 |
| 7 6 | 1 1 | 24 | | 0.693973 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021482 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9092 %
Double Excitation Contribution (+/-): 0.2441 % / 0.8467 %
||T1||/||T2|| : 9.5222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.697480 |
| 7 6 | 1 1 | 24 | | -0.697480 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.025644 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.025644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9171 %
Double Excitation Contribution (+/-): 0.4386 % / 1.6444 %
||T1||/||T2|| : 6.8563
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 | | 0.691193 |
| 3 2 | 1 1 | 7 | | 0.691168 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.043788 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.043790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028865
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= 0.988031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964445 26.243875
2 0.987665 26.875733
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= 0.987665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964444 26.243855
2 0.987664 26.875712
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.739104062719491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0770 %
Double Excitation Contribution (+/-): 0.2261 % / 0.6969 %
||T1||/||T2|| : 10.3608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.694029 |
| 7 6 | 1 1 | 24 | | 0.694029 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021199 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9256 %
Double Excitation Contribution (+/-): 0.2408 % / 0.8336 %
||T1||/||T2|| : 9.5956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.697541 |
| 7 6 | 1 1 | 24 | | -0.697541 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.025343 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.025343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020731
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.964444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.964423 26.243282
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.762345462346957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.2433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0778 %
Double Excitation Contribution (+/-): 0.2259 % / 0.6963 %
||T1||/||T2|| : 10.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.694031 |
| 7 6 | 1 1 | 24 | | 0.694031 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | 0.021186 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019206
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
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= 1.126861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7666791788 20.8624017001
2 0.8132049389 22.1284320341
3 1.1286289408 30.7115557392
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.960089163644682
@@ 5 2 -197.913563403532663
@@ 5 3 -197.598139401620557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6431 %
Double Excitation Contribution : 3.3569 %
||T1||/||T2|| : 5.3656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.693685 |
| 3 7 | 1 1 | 63 | | -0.693685 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036866 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055831 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.050976 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.055831 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036866 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3248 %
Double Excitation Contribution : 3.6752 %
||T1||/||T2|| : 5.1195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.690069 |
| 3 7 | 1 1 | 63 | | 0.690069 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055913 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.040719 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.049224 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.040719 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.055913 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.049224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196290
Printed all double excitations greater than 0.038342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7963 %
Double Excitation Contribution : 4.2037 %
||T1||/||T2|| : 4.7737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.961657 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.057691 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.065300 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.055584 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.055584 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.054867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041006
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= 1.128629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766682 20.862482
2 0.813209 22.128533
3 1.128633 30.711656
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.598135711675894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6431 %
Double Excitation Contribution : 3.3569 %
||T1||/||T2|| : 5.3656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.693685 |
| 3 7 | 1 1 | 63 | | -0.693685 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.036866 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055831 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.050976 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.055831 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.036866 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.196614
Printed all double excitations greater than 0.036643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3248 %
Double Excitation Contribution : 3.6752 %
||T1||/||T2|| : 5.1195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.690069 |
| 3 7 | 1 1 | 63 | | 0.690069 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055913 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.040719 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.049224 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.040719 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.055913 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.049224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196290
Printed all double excitations greater than 0.038342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7963 %
Double Excitation Contribution : 4.2037 %
||T1||/||T2|| : 4.7737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.961657 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | -0.057691 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | 0.065300 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.055584 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | -0.055584 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.054867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041006
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= 0.813209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766318 20.852583
2 0.812740 22.115771
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= 0.812740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766318 20.852565
2 0.812739 22.115749
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.914029507024253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6871 %
Double Excitation Contribution : 3.3129 %
||T1||/||T2|| : 5.4023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.693845 |
| 3 7 | 1 1 | 63 | | -0.693845 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055392 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.050497 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.055392 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196659
Printed all double excitations greater than 0.036403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3774 %
Double Excitation Contribution : 3.6226 %
||T1||/||T2|| : 5.1579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.690262 |
| 3 7 | 1 1 | 63 | | 0.690262 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055415 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.040240 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.048703 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.040240 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.055415 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | -0.048703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196344
Printed all double excitations greater than 0.038066
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.766318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766275 20.851405
Converged root to diff. 0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.960493279792729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6927 %
Double Excitation Contribution : 3.3073 %
||T1||/||T2|| : 5.4070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.693866 |
| 3 7 | 1 1 | 63 | | -0.693866 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.055335 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.050445 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.055335 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.050445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196665
Printed all double excitations greater than 0.036372
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
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= 1.090122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7185847504 19.5536857317
2 0.7489816245 20.3808267493
3 1.0923330474 29.7238942392
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.008183592002155
@@ 5 2 -197.977786717985879
@@ 5 3 -197.634435295000031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1273 %
Double Excitation Contribution (+/-): 0.2853 % / 0.5875 %
||T1||/||T2|| : 10.6575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.696010 |
| 3 7 | 1 1 | 63 | | 0.696010 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022835 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0039 %
Double Excitation Contribution (+/-): 0.2523 % / 0.7438 %
||T1||/||T2|| : 9.9697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.700977 |
| 3 7 | 1 1 | 63 | | 0.700977 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.020823 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.023513 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.020823 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7754 %
Double Excitation Contribution (+/-): 0.3711 % / 0.8535 %
||T1||/||T2|| : 8.9811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.964174 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.025880 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.024567 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.027539 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.024567 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.027539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022132
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= 1.092333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718590 19.553838
2 0.748987 20.380981
3 1.092340 29.724072
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.634428763162560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1273 %
Double Excitation Contribution (+/-): 0.2853 % / 0.5875 %
||T1||/||T2|| : 10.6575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.696010 |
| 3 7 | 1 1 | 63 | | 0.696010 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022835 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199125
Printed all double excitations greater than 0.018684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0039 %
Double Excitation Contribution (+/-): 0.2523 % / 0.7438 %
||T1||/||T2|| : 9.9697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.700977 |
| 3 7 | 1 1 | 63 | | 0.700977 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.020823 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.023513 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.020823 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199001
Printed all double excitations greater than 0.019961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7754 %
Double Excitation Contribution (+/-): 0.3711 % / 0.8535 %
||T1||/||T2|| : 8.9811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.964174 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | 0.025880 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | -0.024567 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | 0.027539 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | -0.024567 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | 0.027539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022132
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= 0.748987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718121 19.541067
2 0.748561 20.369381
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= 0.748561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718120 19.541043
2 0.748560 20.369356
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.978208243624920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1399 %
Double Excitation Contribution (+/-): 0.2811 % / 0.5790 %
||T1||/||T2|| : 10.7363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.696056 |
| 3 7 | 1 1 | 63 | | 0.696056 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022526 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0184 %
Double Excitation Contribution (+/-): 0.2486 % / 0.7330 %
||T1||/||T2|| : 10.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.701031 |
| 3 7 | 1 1 | 63 | | 0.701031 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.020602 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.023186 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.020602 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.023186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019815
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.718120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.718087 19.540140
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.008681405558690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1409 %
Double Excitation Contribution (+/-): 0.2808 % / 0.5783 %
||T1||/||T2|| : 10.7424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.696060 |
| 3 7 | 1 1 | 63 | | 0.696060 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | 0.022506 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.022506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018538
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.201740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6775760328 18.4377817593
2 0.8431612096 22.9435836250
3 1.2001638255 32.6581189700
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.049192309668854
@@ 6 2 -197.883607132856582
@@ 6 3 -197.526604516964284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3577 %
Double Excitation Contribution : 3.6423 %
||T1||/||T2|| : 5.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.971624 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.046127 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046849 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.040288 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.073358 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.054663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9959 %
Double Excitation Contribution : 4.0041 %
||T1||/||T2|| : 4.8964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.965465 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.078947 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.061476 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.042036 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046029 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195955
Printed all double excitations greater than 0.040020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1637 %
Double Excitation Contribution : 7.8363 %
||T1||/||T2|| : 3.4295
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 | 15 | | 0.939197 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | 0.069778 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.091227 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.134595 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.057699 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.074736 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.060362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055987
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.200164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677573 18.437697
2 0.843158 22.943499
3 1.200163 32.658089
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.526605607049561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3577 %
Double Excitation Contribution : 3.6423 %
||T1||/||T2|| : 5.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.971624 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.046127 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046849 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.040288 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.073358 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.054663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9959 %
Double Excitation Contribution : 4.0041 %
||T1||/||T2|| : 4.8964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.965465 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.078947 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.061476 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.042036 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.046029 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195955
Printed all double excitations greater than 0.040020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1637 %
Double Excitation Contribution : 7.8363 %
||T1||/||T2|| : 3.4295
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 | 15 | | 0.939197 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | 0.069778 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.091227 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.134595 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.057699 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | -0.074736 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | -0.060362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055987
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= 0.843158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677094 18.424675
2 0.842697 22.930947
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= 0.842697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677094 18.424655
2 0.842696 22.930927
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.884072250501845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4186 %
Double Excitation Contribution : 3.5814 %
||T1||/||T2|| : 5.1887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.971912 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.045663 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046356 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.039759 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.072287 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.053658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0705 %
Double Excitation Contribution : 3.9295 %
||T1||/||T2|| : 4.9446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.965818 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | -0.077842 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | -0.060398 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | -0.041593 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.045524 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196031
Printed all double excitations greater than 0.039646
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676914 18.419774
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.676914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676914 18.419767
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.049854350464301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4431 %
Double Excitation Contribution : 3.5569 %
||T1||/||T2|| : 5.2071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.972032 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.045473 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046164 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.039553 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.071857 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | -0.053259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.037720
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.175425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6593421831 17.9416134711
2 0.8339095275 22.6918325492
3 1.1742359136 31.9525845986
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.067426159308951
@@ 6 2 -197.892858814943139
@@ 6 3 -197.552532428823895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9181 %
Double Excitation Contribution (+/-): 0.2945 % / 0.7874 %
||T1||/||T2|| : 9.5620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.987479 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025196 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032604 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.021407 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8139 %
Double Excitation Contribution (+/-): 0.2943 % / 0.8919 %
||T1||/||T2|| : 9.1272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.982807 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.036113 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.025075 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.031468 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5618 %
Double Excitation Contribution (+/-): 0.5569 % / 1.8813 %
||T1||/||T2|| : 6.3256
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 | 15 | | 0.945622 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.037067 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.046369 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.064477 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.036317 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.032452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031230
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.174236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659339 17.941514
2 0.833906 22.691728
3 1.174232 31.952478
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.552536341704041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9181 %
Double Excitation Contribution (+/-): 0.2945 % / 0.7874 %
||T1||/||T2|| : 9.5620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.987479 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.025196 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032604 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.021407 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.028055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8139 %
Double Excitation Contribution (+/-): 0.2943 % / 0.8919 %
||T1||/||T2|| : 9.1272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.982807 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.036114 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.025075 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.031468 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5618 %
Double Excitation Contribution (+/-): 0.5569 % / 1.8813 %
||T1||/||T2|| : 6.3256
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 | 15 | | 0.945623 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | 0.037067 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.046369 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.064477 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | 0.036317 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.032452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031230
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= 0.833906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.658841 17.927977
2 0.833415 22.678369
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= 0.833415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.658840 17.927944
2 0.833413 22.678333
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.893354896807097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9357 %
Double Excitation Contribution (+/-): 0.2898 % / 0.7745 %
||T1||/||T2|| : 9.6413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.987561 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.024921 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.032119 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.020973 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.027589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8354 %
Double Excitation Contribution (+/-): 0.2889 % / 0.8757 %
||T1||/||T2|| : 9.2124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.982905 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | 0.035591 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | -0.024590 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | 0.030964 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | (-) 6405 | 0.023542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021583
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.658840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.658629 17.922217
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.658629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.658629 17.922204
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.068139456614119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9434 %
Double Excitation Contribution (+/-): 0.2877 % / 0.7689 %
||T1||/||T2|| : 9.6770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.987599 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.024798 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | 0.031912 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | -0.020790 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | 0.027391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020558
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.201740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6775760328 18.4377817593
2 0.8431612096 22.9435836250
3 1.2001638255 32.6581189700
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.049192309668854
@@ 7 2 -197.883607132856582
@@ 7 3 -197.526604516964284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3577 %
Double Excitation Contribution : 3.6423 %
||T1||/||T2|| : 5.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.971624 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.046127 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.040288 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046849 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.054663 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.073358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9959 %
Double Excitation Contribution : 4.0041 %
||T1||/||T2|| : 4.8964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.965465 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.042036 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046029 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040903 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.061476 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.078947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195955
Printed all double excitations greater than 0.040020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1637 %
Double Excitation Contribution : 7.8363 %
||T1||/||T2|| : 3.4295
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 | 18 | | 0.939197 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | 0.069778 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.134595 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.091227 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.057699 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.060362 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.074736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055987
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.200164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677573 18.437697
2 0.843158 22.943499
3 1.200163 32.658089
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.526605607049561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3577 %
Double Excitation Contribution : 3.6423 %
||T1||/||T2|| : 5.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.971624 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.046127 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.040288 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046849 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.054663 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.073358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9959 %
Double Excitation Contribution : 4.0041 %
||T1||/||T2|| : 4.8964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.965465 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.042036 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.046029 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040903 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.061476 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.078947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195955
Printed all double excitations greater than 0.040020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1637 %
Double Excitation Contribution : 7.8363 %
||T1||/||T2|| : 3.4295
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 | 18 | | 0.939197 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | 0.069778 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.134595 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.091227 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.057699 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | -0.060362 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | -0.074736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192004
Printed all double excitations greater than 0.055987
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= 0.843158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677094 18.424675
2 0.842697 22.930947
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= 0.842697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677094 18.424655
2 0.842696 22.930927
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.884072250501873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4186 %
Double Excitation Contribution : 3.5814 %
||T1||/||T2|| : 5.1887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.971912 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.045663 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.039759 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046356 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.053658 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.072287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196386
Printed all double excitations greater than 0.037849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0705 %
Double Excitation Contribution : 3.9295 %
||T1||/||T2|| : 4.9446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.965818 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | -0.041593 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.045524 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040515 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | -0.060398 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | -0.077842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196031
Printed all double excitations greater than 0.039646
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676914 18.419774
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.676914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676914 18.419767
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.049854350464329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4431 %
Double Excitation Contribution : 3.5569 %
||T1||/||T2|| : 5.2071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.972032 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.045473 |
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.039553 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046164 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | -0.053259 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.071857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.037720
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.175425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6593421831 17.9416134711
2 0.8339095275 22.6918325492
3 1.1742359136 31.9525845986
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.067426159308951
@@ 7 2 -197.892858814943139
@@ 7 3 -197.552532428823895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9181 %
Double Excitation Contribution (+/-): 0.2945 % / 0.7874 %
||T1||/||T2|| : 9.5620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.987479 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.021407 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025196 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028055 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8139 %
Double Excitation Contribution (+/-): 0.2943 % / 0.8919 %
||T1||/||T2|| : 9.1272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.982807 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.025075 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023790 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.031468 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.036113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5618 %
Double Excitation Contribution (+/-): 0.5569 % / 1.8813 %
||T1||/||T2|| : 6.3256
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 | 18 | | 0.945622 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.037067 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.064477 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.032452 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.046369 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.036317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031230
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.174236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.659339 17.941514
2 0.833906 22.691728
3 1.174232 31.952478
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.552536341704041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9181 %
Double Excitation Contribution (+/-): 0.2945 % / 0.7874 %
||T1||/||T2|| : 9.5620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.987479 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.021407 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.025196 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.028055 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8139 %
Double Excitation Contribution (+/-): 0.2943 % / 0.8919 %
||T1||/||T2|| : 9.1272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.982807 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.025075 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023790 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.031468 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.036114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5618 %
Double Excitation Contribution (+/-): 0.5569 % / 1.8813 %
||T1||/||T2|| : 6.3256
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 | 18 | | 0.945623 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | 0.037067 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.064477 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.032452 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.046369 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | 0.036317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.197547
Printed all double excitations greater than 0.031230
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= 0.833906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.658841 17.927977
2 0.833415 22.678369
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= 0.833415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.658840 17.927944
2 0.833413 22.678333
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.893354896807097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9357 %
Double Excitation Contribution (+/-): 0.2898 % / 0.7745 %
||T1||/||T2|| : 9.6413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.987561 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.020973 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.024921 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.027589 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.032119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8354 %
Double Excitation Contribution (+/-): 0.2889 % / 0.8757 %
||T1||/||T2|| : 9.2124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.982905 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | 0.024590 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | (-) 8614 | 0.023542 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | 0.030964 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | 0.035591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021583
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.658840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.658629 17.922217
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.658629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.658629 17.922204
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.068139456614119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9434 %
Double Excitation Contribution (+/-): 0.2877 % / 0.7689 %
||T1||/||T2|| : 9.6770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.987599 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | 0.020790 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.024798 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | 0.027391 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | 0.031912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020558
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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= 1.560226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7673530994 20.8807400138
2 0.7701818984 20.9577155503
3 1.3705312495 37.2940524029
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.959415242995590
@@ 8 2 -197.956586443993388
@@ 8 3 -197.356237092906071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5673 %
Double Excitation Contribution : 3.4327 %
||T1||/||T2|| : 5.3039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.693408 |
| 3 6 | 1 1 | 24 | | 0.693408 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.048586 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.041131 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.041131 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.048586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196537
Printed all double excitations greater than 0.037055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7190 %
Double Excitation Contribution : 3.2810 %
||T1||/||T2|| : 5.4294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.693768 |
| 3 6 | 1 1 | 24 | | 0.693768 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.048159 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.039706 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.039706 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.048159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196692
Printed all double excitations greater than 0.036227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0329 %
Double Excitation Contribution : 99.9671 %
||T1||/||T2|| : 0.0182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.010121 |
| 2 7 | 2 1 | 32 | | 0.006596 |
| 2 7 | 3 1 | 33 | | -0.003936 |
| 3 6 | 1 1 | 24 | | 0.010121 |
| 3 6 | 2 1 | 25 | | 0.006596 |
| 3 6 | 3 1 | 26 | | -0.003936 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.650656 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.650665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9203
Printed all single excitations greater than 0.003630
Printed all double excitations greater than 0.199967
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= 1.370531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767027 20.871876
2 0.769843 20.948503
3 1.382404 37.617138
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= 1.382404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767045 20.872368
2 0.769862 20.949018
3 1.381705 37.598096
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= 1.381705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.767044 20.872330
2 0.769861 20.948979
3 1.381746 37.599223
Converged root to diff. -0.000041 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.345022279979020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6010 %
Double Excitation Contribution : 3.3990 %
||T1||/||T2|| : 5.3311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.693531 |
| 3 6 | 1 1 | 24 | | 0.693531 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.048157 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.040714 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.040714 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.048157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7515 %
Double Excitation Contribution : 3.2485 %
||T1||/||T2|| : 5.4574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.693885 |
| 3 6 | 1 1 | 24 | | 0.693885 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.047729 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.039292 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.039292 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.047729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196725
Printed all double excitations greater than 0.036047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0337 %
Double Excitation Contribution : 99.9663 %
||T1||/||T2|| : 0.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.010208 |
| 2 7 | 2 1 | 32 | | 0.006679 |
| 2 7 | 3 1 | 33 | | -0.003979 |
| 3 6 | 1 1 | 24 | | 0.010208 |
| 3 6 | 2 1 | 25 | | 0.006679 |
| 3 6 | 3 1 | 26 | | -0.003979 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.648742 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | -0.648751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.003672
Printed all double excitations greater than 0.199966
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= 0.769861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766276 20.851435
2 0.769061 20.927212
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= 0.769061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766275 20.851406
2 0.769060 20.927181
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.957708561775206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6927 %
Double Excitation Contribution : 3.3073 %
||T1||/||T2|| : 5.4070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.693865 |
| 3 6 | 1 1 | 24 | | 0.693865 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.047014 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.039614 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.039614 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.047014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196665
Printed all double excitations greater than 0.036372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8396 %
Double Excitation Contribution : 3.1604 %
||T1||/||T2|| : 5.5355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.694205 |
| 3 6 | 1 1 | 24 | | 0.694205 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.046586 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.038196 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.038196 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.046586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035555
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.766275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.766271 20.851305
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.960496946778619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6927 %
Double Excitation Contribution : 3.3073 %
||T1||/||T2|| : 5.4070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.693865 |
| 3 6 | 1 1 | 24 | | 0.693865 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.047014 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.039614 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | -0.039614 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | -0.047014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196665
Printed all double excitations greater than 0.036372
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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= 1.547349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7497527689 20.4018106577
2 0.7718929760 21.0042763396
3 1.3135112600 35.7424595612
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.977015573517434
@@ 8 2 -197.954875366416530
@@ 8 3 -197.413257082398161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9792 %
Double Excitation Contribution (+/-): 0.2586 % / 0.7622 %
||T1||/||T2|| : 9.8471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.700886 |
| 3 6 | 1 1 | 24 | | 0.700885 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023269 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.023269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8801 %
Double Excitation Contribution (+/-): 0.2888 % / 0.8311 %
||T1||/||T2|| : 9.3963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.701488 |
| 3 6 | 1 1 | 24 | | 0.701487 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023597 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.023597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.7425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0311 %
Double Excitation Contribution (+/-): 19.5676 % / 80.4013 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.010035 |
| 2 7 | 2 1 | 32 | | 0.004608 |
| 2 7 | 3 1 | 33 | | -0.005293 |
| 3 6 | 1 1 | 24 | | -0.010035 |
| 3 6 | 2 1 | 25 | | -0.004616 |
| 3 6 | 3 1 | 26 | | 0.005293 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.406278 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.580491 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.580492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.003529
Printed all double excitations greater than 0.199969
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= 1.313511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.749322 20.390093
2 0.771483 20.993128
3 1.328642 36.154193
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= 1.328642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.749367 20.391309
2 0.771507 20.993776
3 1.327734 36.129468
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= 1.327734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.749364 20.391236
2 0.771504 20.993701
3 1.327788 36.130959
Converged root to diff. -0.000055 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.398980007001796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9927 %
Double Excitation Contribution (+/-): 0.2551 % / 0.7522 %
||T1||/||T2|| : 9.9135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.700936 |
| 3 6 | 1 1 | 24 | | 0.700936 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022999 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8947 %
Double Excitation Contribution (+/-): 0.2848 % / 0.8205 %
||T1||/||T2|| : 9.4590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.701541 |
| 3 6 | 1 1 | 24 | | 0.701541 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.023329 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.023329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.1310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0327 %
Double Excitation Contribution (+/-): 19.1395 % / 80.8277 %
||T1||/||T2|| : 0.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.010328 |
| 2 7 | 2 1 | 32 | | 0.004593 |
| 2 7 | 3 1 | 33 | | -0.005382 |
| 3 6 | 1 1 | 24 | | -0.010328 |
| 3 6 | 2 1 | 25 | | -0.004593 |
| 3 6 | 3 1 | 26 | | 0.005382 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (+) 4646 | -0.399279 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.579769 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.579769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.003618
Printed all double excitations greater than 0.199967
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= 0.771504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748585 20.370033
2 0.770787 20.974178
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= 0.770787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748583 20.369991
2 0.770785 20.974136
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -197.955983020290205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0175 %
Double Excitation Contribution (+/-): 0.2488 % / 0.7336 %
||T1||/||T2|| : 10.0392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.701028 |
| 3 6 | 1 1 | 24 | | 0.701028 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022507 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9240 %
Double Excitation Contribution (+/-): 0.2768 % / 0.7992 %
||T1||/||T2|| : 9.5884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.701649 |
| 3 6 | 1 1 | 24 | | 0.701649 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022801 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.022801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020746
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.748583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.748563 20.369430
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.978205538107147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0184 %
Double Excitation Contribution (+/-): 0.2486 % / 0.7330 %
||T1||/||T2|| : 10.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.701031 |
| 3 6 | 1 1 | 24 | | 0.701031 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | 0.022493 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.022493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199016
Printed all double excitations greater than 0.019815
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.2330905829
Total MP2 energy: -198.7098286737
Total CC2 energy: -198.7117980635
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9885924 | 26.90097 | 216970.945 | 97.78 |
| ^1Ag | 2 | 1.0826893 | 29.46148 | 237622.841 | 97.04 |
| ^1Ag | 3 | 1.2280123 | 33.41592 | 269517.549 | 97.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9228180 | 25.11116 | 202535.140 | 99.36 |
| ^3Ag | 2 | 0.9613871 | 26.16067 | 211000.067 | 99.21 |
| ^3Ag | 3 | 1.1637951 | 31.66848 | 255423.501 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6236206 | 16.96958 | 136868.903 | 97.00 |
| ^1B3u | 2 | 1.0349943 | 28.16363 | 227155.000 | 97.81 |
| ^1B3u | 3 | 1.2534634 | 34.10848 | 275103.424 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5915350 | 16.09649 | 129826.935 | 99.01 |
| ^3B3u | 2 | 0.9796375 | 26.65729 | 215005.570 | 99.28 |
| ^3B3u | 3 | 1.2152446 | 33.06849 | 266715.350 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6236206 | 16.96958 | 136868.903 | 97.00 |
| ^1B2u | 2 | 1.0349943 | 28.16363 | 227155.000 | 97.81 |
| ^1B2u | 3 | 1.2534634 | 34.10848 | 275103.424 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5915350 | 16.09649 | 129826.935 | 99.01 |
| ^3B2u | 2 | 0.9796375 | 26.65729 | 215005.570 | 99.28 |
| ^3B2u | 3 | 1.2152446 | 33.06849 | 266715.350 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9844519 | 26.78830 | 216062.218 | 97.56 |
| ^1B1g | 2 | 0.9885924 | 26.90097 | 216970.959 | 97.39 |
| ^1B1g | 3 | 1.3343595 | 36.30977 | 292858.054 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9613876 | 26.16069 | 211000.178 | 99.21 |
| ^3B1g | 2 | 0.9854732 | 26.81609 | 216286.363 | 99.12 |
| ^3B1g | 3 | 1.3208835 | 35.94307 | 289900.411 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7633387 | 20.77150 | 167533.482 | 97.46 |
| ^1B1u | 2 | 0.8067636 | 21.95315 | 177064.132 | 97.14 |
| ^1B1u | 3 | 1.1215814 | 30.51978 | 246158.664 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7149456 | 19.45466 | 156912.410 | 99.26 |
| ^3B1u | 2 | 0.7449959 | 20.27237 | 163507.703 | 99.17 |
| ^3B1u | 3 | 1.0870421 | 29.57992 | 238578.167 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6737029 | 18.33239 | 147860.704 | 97.28 |
| ^1B2g | 2 | 0.8392376 | 22.83682 | 184191.355 | 97.06 |
| ^1B2g | 3 | 1.1963583 | 32.55456 | 262570.291 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6547586 | 17.81689 | 143702.906 | 99.11 |
| ^3B2g | 2 | 0.8295385 | 22.57289 | 182062.662 | 99.04 |
| ^3B2g | 3 | 1.1710438 | 31.86572 | 257014.396 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6737029 | 18.33239 | 147860.704 | 97.28 |
| ^1B3g | 2 | 0.8392376 | 22.83682 | 184191.355 | 97.06 |
| ^1B3g | 3 | 1.1963583 | 32.55456 | 262570.291 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6547586 | 17.81689 | 143702.906 | 99.11 |
| ^3B3g | 2 | 0.8295385 | 22.57289 | 182062.662 | 99.04 |
| ^3B3g | 3 | 1.1710438 | 31.86572 | 257014.396 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7633385 | 20.77150 | 167533.438 | 97.46 |
| ^1Au | 2 | 0.7658910 | 20.84095 | 168093.633 | 97.54 |
| ^1Au | 3 | 1.5599713 | 42.44898 | 342374.126 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7449969 | 20.27240 | 163507.921 | 99.17 |
| ^3Au | 2 | 0.7675675 | 20.88657 | 168461.585 | 99.10 |
| ^3Au | 3 | 1.5465101 | 42.08268 | 339419.741 | 98.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.7232056911
2 ^1Ag -197.6291087284
3 ^1Ag -197.4837857414
1 ^3Ag -197.7889800564
2 ^3Ag -197.7504110120
3 ^3Ag -197.5480029515
1 ^1B3u -198.0881774482
2 ^1B3u -197.6768037176
3 ^1B3u -197.4583346216
1 ^3B3u -198.1202630187
2 ^3B3u -197.7321605983
3 ^3B3u -197.4965535003
1 ^1B2u -198.0881774482
2 ^1B2u -197.6768037176
3 ^1B2u -197.4583346216
1 ^3B2u -198.1202630187
2 ^3B2u -197.7321605983
3 ^3B2u -197.4965535003
1 ^1B1g -197.7273461520
2 ^1B1g -197.7232056248
3 ^1B1g -197.3774385744
1 ^3B1g -197.7504105060
2 ^3B1g -197.7263248727
3 ^3B1g -197.3909145871
1 ^1B1u -197.9484593448
2 ^1B1u -197.9050345116
3 ^1B1u -197.5902166539
1 ^3B1u -197.9968525117
2 ^3B1u -197.9668021462
3 ^3B1u -197.6247559386
1 ^1B2g -198.0380951171
2 ^1B2g -197.8725604904
3 ^1B2g -197.5154397815
1 ^3B2g -198.0570394392
2 ^3B2g -197.8822595325
3 ^3B2g -197.5407542990
1 ^1B3g -198.0380951171
2 ^1B3g -197.8725604904
3 ^1B3g -197.5154397815
1 ^3B3g -198.0570394392
2 ^3B3g -197.8822595325
3 ^3B3g -197.5407542990
1 ^1Au -197.9484595457
2 ^1Au -197.9459071113
3 ^1Au -197.1518267493
1 ^3Au -197.9668011523
2 ^3Au -197.9442305988
3 ^3Au -197.1652879176
Total SCF energy: -198.2330905829
Total RSTAR energy: -198.7117980635
Total CCSD energy: -198.7166607426
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9887370 | 26.90490 | 217002.678 | 97.49 |
| ^1Ag | 2 | 1.0887930 | 29.62756 | 238962.434 | 96.90 |
| ^1Ag | 3 | 1.2300196 | 33.47054 | 269958.103 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9227883 | 25.11035 | 202528.612 | 99.38 |
| ^3Ag | 2 | 0.9621916 | 26.18257 | 211176.648 | 99.22 |
| ^3Ag | 3 | 1.1641215 | 31.67736 | 255495.140 | 99.04 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6292513 | 17.12280 | 138104.706 | 96.97 |
| ^1B3u | 2 | 1.0335473 | 28.12425 | 226837.408 | 97.36 |
| ^1B3u | 3 | 1.2544793 | 34.13612 | 275326.384 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5962085 | 16.22366 | 130852.648 | 99.08 |
| ^3B3u | 2 | 0.9766045 | 26.57476 | 214339.917 | 99.16 |
| ^3B3u | 3 | 1.2143562 | 33.04431 | 266520.373 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6292513 | 17.12280 | 138104.706 | 96.97 |
| ^1B2u | 2 | 1.0335473 | 28.12425 | 226837.408 | 97.36 |
| ^1B2u | 3 | 1.2544793 | 34.13612 | 275326.384 | 95.23 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5962085 | 16.22366 | 130852.648 | 99.08 |
| ^3B2u | 2 | 0.9766045 | 26.57476 | 214339.917 | 99.16 |
| ^3B2u | 3 | 1.2143562 | 33.04431 | 266520.373 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9853461 | 26.81263 | 216258.462 | 97.33 |
| ^1B1g | 2 | 0.9887368 | 26.90490 | 217002.649 | 97.03 |
| ^1B1g | 3 | 1.3347276 | 36.31979 | 292938.845 | 94.88 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9621914 | 26.18256 | 211176.590 | 99.22 |
| ^3B1g | 2 | 0.9856262 | 26.82025 | 216319.952 | 99.10 |
| ^3B1g | 3 | 1.3234515 | 36.01295 | 290464.035 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7644433 | 20.80156 | 167775.913 | 97.20 |
| ^1B1u | 2 | 0.8110437 | 22.06962 | 178003.515 | 96.98 |
| ^1B1u | 3 | 1.1268606 | 30.66344 | 247317.302 | 96.65 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7153425 | 19.46546 | 156999.535 | 99.28 |
| ^3B1u | 2 | 0.7463488 | 20.30918 | 163804.619 | 99.18 |
| ^3B1u | 3 | 1.0901221 | 29.66373 | 239254.134 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6754458 | 18.37982 | 148243.216 | 97.02 |
| ^1B2g | 2 | 0.8409244 | 22.88272 | 184561.573 | 96.78 |
| ^1B2g | 3 | 1.2017397 | 32.70100 | 263751.376 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6566326 | 17.86788 | 144114.205 | 99.12 |
| ^3B2g | 2 | 0.8309798 | 22.61211 | 182378.988 | 99.05 |
| ^3B2g | 3 | 1.1754255 | 31.98495 | 257976.069 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6754458 | 18.37982 | 148243.216 | 97.02 |
| ^1B3g | 2 | 0.8409244 | 22.88272 | 184561.573 | 96.78 |
| ^1B3g | 3 | 1.2017397 | 32.70100 | 263751.376 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6566326 | 17.86788 | 144114.205 | 99.12 |
| ^3B3g | 2 | 0.8309798 | 22.61211 | 182378.988 | 99.05 |
| ^3B3g | 3 | 1.1754255 | 31.98495 | 257976.069 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7644433 | 20.80156 | 167775.916 | 97.20 |
| ^1Au | 2 | 0.7671305 | 20.87468 | 168365.688 | 97.33 |
| ^1Au | 3 | 1.5602258 | 42.45590 | 342429.988 | 94.99 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7463490 | 20.30919 | 163804.665 | 99.18 |
| ^3Au | 2 | 0.7687239 | 20.91804 | 168715.390 | 99.10 |
| ^3Au | 3 | 1.5473494 | 42.10552 | 339603.930 | 98.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.7279237804
2 ^1Ag -197.6278677702
3 ^1Ag -197.4866411107
1 ^3Ag -197.7938724778
2 ^3Ag -197.7544691282
3 ^3Ag -197.5525392176
1 ^1B3u -198.0874093948
2 ^1B3u -197.6831134550
3 ^1B3u -197.4621814200
1 ^3B3u -198.1204522054
2 ^3B3u -197.7400562120
3 ^3B3u -197.5023045597
1 ^1B2u -198.0874093948
2 ^1B2u -197.6831134550
3 ^1B2u -197.4621814200
1 ^3B2u -198.1204522054
2 ^3B2u -197.7400562120
3 ^3B2u -197.5023045597
1 ^1B1g -197.7313146780
2 ^1B1g -197.7279239128
3 ^1B1g -197.3819331455
1 ^3B1g -197.7544693901
2 ^3B1g -197.7310345097
3 ^3B1g -197.3932092069
1 ^1B1u -197.9522174292
2 ^1B1u -197.9056170457
3 ^1B1u -197.5898001922
1 ^3B1u -198.0013182194
2 ^3B1u -197.9703119769
3 ^3B1u -197.6265386876
1 ^1B2g -198.0412149453
2 ^1B2g -197.8757363340
3 ^1B2g -197.5149210374
1 ^3B2g -198.0600281023
2 ^3B2g -197.8856809221
3 ^3B2g -197.5412352756
1 ^1B3g -198.0412149453
2 ^1B3g -197.8757363340
3 ^1B3g -197.5149210374
1 ^3B3g -198.0600281023
2 ^3B3g -197.8856809221
3 ^3B3g -197.5412352756
1 ^1Au -197.9522174131
2 ^1Au -197.9495302168
3 ^1Au -197.1564349039
1 ^3Au -197.9703117647
2 ^3Au -197.9479368579
3 ^3Au -197.1693113698
Total SCF energy: -198.2330905829
Total RSTAR energy: -198.7166607426
Total CC3 energy: -198.7267683424
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9903581 | 26.94901 | 217358.471 | 97.04 |
| ^1Ag | 2 | 1.0896467 | 29.65079 | 239149.799 | 96.11 |
| ^1Ag | 3 | 1.2302734 | 33.47744 | 270013.790 | 95.95 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9256970 | 25.18950 | 203167.007 | 99.27 |
| ^3Ag | 2 | 0.9644187 | 26.24317 | 211665.430 | 99.08 |
| ^3Ag | 3 | 1.1655285 | 31.71564 | 255803.938 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6312658 | 17.17761 | 138546.817 | 96.32 |
| ^1B3u | 2 | 1.0327809 | 28.10340 | 226669.204 | 96.87 |
| ^1B3u | 3 | 1.2535957 | 34.11207 | 275132.451 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5986506 | 16.29011 | 131388.612 | 98.88 |
| ^3B3u | 2 | 0.9759422 | 26.55674 | 214194.543 | 99.00 |
| ^3B3u | 3 | 1.2136080 | 33.02395 | 266356.165 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6312658 | 17.17761 | 138546.817 | 96.32 |
| ^1B2u | 2 | 1.0327809 | 28.10340 | 226669.204 | 96.87 |
| ^1B2u | 3 | 1.2535957 | 34.11207 | 275132.451 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5986506 | 16.29011 | 131388.612 | 98.88 |
| ^3B2u | 2 | 0.9759422 | 26.55674 | 214194.543 | 99.00 |
| ^3B2u | 3 | 1.2136080 | 33.02395 | 266356.165 | 97.91 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9873046 | 26.86593 | 216688.318 | 96.85 |
| ^1B1g | 2 | 0.9903594 | 26.94905 | 217358.768 | 96.47 |
| ^1B1g | 3 | 1.3328724 | 36.26930 | 292531.671 | 91.21 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9644229 | 26.24328 | 211666.354 | 99.08 |
| ^3B1g | 2 | 0.9876643 | 26.87571 | 216767.252 | 98.93 |
| ^3B1g | 3 | 1.3235128 | 36.01462 | 290477.479 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7662751 | 20.85141 | 168177.935 | 96.69 |
| ^1B1u | 2 | 0.8127388 | 22.11575 | 178375.555 | 96.38 |
| ^1B1u | 3 | 1.1286326 | 30.71166 | 247706.228 | 95.80 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7180869 | 19.54014 | 157601.864 | 99.14 |
| ^3B1u | 2 | 0.7485601 | 20.36936 | 164289.950 | 99.02 |
| ^3B1u | 3 | 1.0923396 | 29.72407 | 239740.824 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6769140 | 18.41977 | 148565.447 | 96.44 |
| ^1B2g | 2 | 0.8426961 | 22.93093 | 184950.412 | 96.07 |
| ^1B2g | 3 | 1.2001627 | 32.65809 | 263405.272 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6586289 | 17.92220 | 144552.331 | 98.94 |
| ^3B2g | 2 | 0.8334134 | 22.67833 | 182913.107 | 98.84 |
| ^3B2g | 3 | 1.1742320 | 31.95248 | 257714.133 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6769140 | 18.41977 | 148565.447 | 96.44 |
| ^1B3g | 2 | 0.8426961 | 22.93093 | 184950.412 | 96.07 |
| ^1B3g | 3 | 1.2001627 | 32.65809 | 263405.272 | 92.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6586289 | 17.92220 | 144552.331 | 98.94 |
| ^3B3g | 2 | 0.8334134 | 22.67833 | 182913.107 | 98.84 |
| ^3B3g | 3 | 1.1742320 | 31.95248 | 257714.133 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7662714 | 20.85131 | 168177.131 | 96.69 |
| ^1Au | 2 | 0.7690598 | 20.92718 | 168789.110 | 96.84 |
| ^1Au | 3 | 1.3817461 | 37.59922 | 303258.205 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7485628 | 20.36943 | 164290.544 | 99.02 |
| ^3Au | 2 | 0.7707853 | 20.97414 | 169167.823 | 98.92 |
| ^3Au | 3 | 1.3277883 | 36.13096 | 291415.853 | 0.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.7364102691
2 ^1Ag -197.6371216717
3 ^1Ag -197.4964949814
1 ^3Ag -197.8010713367
2 ^3Ag -197.7623496715
3 ^3Ag -197.5612398333
1 ^1B3u -198.0955025880
2 ^1B3u -197.6939874460
3 ^1B3u -197.4731726473
1 ^3B3u -198.1281177709
2 ^3B3u -197.7508261861
3 ^3B3u -197.5131603471
1 ^1B2u -198.0955025880
2 ^1B2u -197.6939874460
3 ^1B2u -197.4731726473
1 ^3B2u -198.1281177709
2 ^3B2u -197.7508261861
3 ^3B2u -197.5131603471
1 ^1B1g -197.7394637133
2 ^1B1g -197.7364089164
3 ^1B1g -197.3938959648
1 ^3B1g -197.7623454623
2 ^3B1g -197.7391040627
3 ^3B1g -197.4032555508
1 ^1B1u -197.9604932798
2 ^1B1u -197.9140295070
3 ^1B1u -197.5981357117
1 ^3B1u -198.0086814056
2 ^3B1u -197.9782082436
3 ^3B1u -197.6344287632
1 ^1B2g -198.0498543505
2 ^1B2g -197.8840722505
3 ^1B2g -197.5266056070
1 ^3B2g -198.0681394566
2 ^3B2g -197.8933548968
3 ^3B2g -197.5525363417
1 ^1B3g -198.0498543505
2 ^1B3g -197.8840722505
3 ^1B3g -197.5266056070
1 ^3B3g -198.0681394566
2 ^3B3g -197.8933548968
3 ^3B3g -197.5525363417
1 ^1Au -197.9604969468
2 ^1Au -197.9577085618
3 ^1Au -197.3450222800
1 ^3Au -197.9782055381
2 ^3Au -197.9559830203
3 ^3Au -197.3989800070
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 7148.535 1824.545
Date and time (Linux) : Wed Oct 9 12:05:29 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 59 minutes 9 seconds
Total wall time used in DALTON: 30 minutes 25 seconds
Date and time (Linux) : Wed Oct 9 12:05:29 2019
Host name : nazare078.cluster
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