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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-15.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 11:32:06 2019
Host name : nazare089.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 1.500
*******************************************************************
*********** 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 0.75000000 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 0.7500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
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: 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.985107 0.000000 1.000000 0.000000
IC 5.985107 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 84439.43 MHz ( 2.816596 cm-1)
@ Nuclear repulsion energy : 54.000000000000 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 0.39 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.12 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
-26.464415 -2.228977 -0.659057
Huckel EHT eigenvalues for symmetry : 2
-0.944098
Huckel EHT eigenvalues for symmetry : 3
-0.944098
Huckel EHT eigenvalues for symmetry : 5
-26.438796 -1.277077 -0.302077
Huckel EHT eigenvalues for symmetry : 6
-0.515902
Huckel EHT eigenvalues for symmetry : 7
-0.515902
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:32:06 2019
Host name : nazare089.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 -196.720531706 5.72D+00 -1.97D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.967250
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -197.561779648 1.44D+00 -8.41D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.959394
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -197.627700515 4.34D-01 -6.59D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.973313
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -197.634077445 6.96D-02 -6.38D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969283
@ MULPOP F _1 0.00; F _2 0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -197.634386823 9.09D-03 -3.09D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969815
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -197.634391333 1.08D-03 -4.51D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969744
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -197.634391405 2.07D-04 -7.18D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969751
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -197.634391407 9.71D-06 -1.89D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.969749
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -197.634391407 4.62D-07 -4.63D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -197.634391406857 4.62D-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 -26.38613818 -2.61217911 -1.04217754 0.69680175 0.79872395
1.81555050 2.65232528 3.40127986 4.92669951 6.60330885
7.89786382 8.66371979 9.34512420 12.51011817 14.41988028
22.06918278
2 B3u -1.21261244 0.72544282 2.32874234 3.70184010 6.78341482
7.01144218 8.75687762 9.77147028
3 B2u -1.21261244 0.72544282 2.32874234 3.70184010 6.78341482
7.01144218 8.75687762 9.77147028
4 B1g 1.81555050 6.60330885 8.66371979
5 B1u -26.37932493 -1.25438462 0.59123262 1.37715901 1.74257327
2.66450868 3.41334251 3.98877437 7.98016314 8.76054711
8.90259228 9.35889791 10.74777803 17.11157301 22.58864731
45.26808811
6 B2g -0.37212726 0.98833967 3.31175459 4.74478918 7.76420198
8.32835195 9.76973835 12.27905411
7 B3g -0.37212726 0.98833967 3.31175459 4.74478918 7.76420198
8.32835195 9.76973835 12.27905411
8 Au 2.66450868 8.90259228 9.35889791
E(LUMO) : 0.59123262 au (symmetry 5)
- E(HOMO) : -0.37212726 au (symmetry 6)
------------------------------------------
gap : 0.96335987 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.167 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -197.634391406857
@ Nuclear repulsion: 54.000000000000
@ Electronic energy: -251.634391406857
@ Final gradient norm: 0.000000461868
Date and time (Linux) : Wed Oct 9 11:32:06 2019
Host name : nazare089.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7029 -0.0338 0.0167 0.0445 -0.0325 -0.0000 -0.1973
2 F :s -0.0105 0.5771 0.3137 -0.1556 -0.0869 -0.0000 -1.0239
3 F :s 0.0063 -0.0067 -0.0170 -0.4973 -0.0263 0.0000 0.6421
4 F :s 0.0006 -0.1326 0.1798 1.8890 -0.2234 -0.0000 -0.8723
5 F :pz -0.0092 -0.4238 0.6966 -0.1534 0.1236 -0.0000 0.4720
6 F :pz 0.0059 0.0944 -0.0662 -0.1287 0.6103 0.0000 -1.1599
7 F :pz 0.0033 0.1251 -0.1169 -0.0847 -1.3827 0.0000 0.8102
8 F :dxx 0.0007 -0.0045 0.0040 -0.0471 0.0101 -0.0012 0.0783
9 F :dyy 0.0007 -0.0045 0.0040 -0.0471 0.0101 0.0012 0.0783
10 F :dzz 0.0012 0.0172 -0.0164 -0.0582 -0.0271 0.0000 0.0826
11 F :dxx 0.0018 -0.0105 -0.0003 -0.3579 -0.0272 -0.2992 0.6815
12 F :dyy 0.0018 -0.0105 -0.0003 -0.3579 -0.0272 0.2992 0.6815
13 F :dzz 0.0007 0.0103 -0.0232 -0.3895 0.0194 0.0000 0.0333
14 F :fxxz -0.0002 -0.0000 -0.0020 0.0021 -0.0446 0.0053 0.0567
15 F :fyyz -0.0002 -0.0000 -0.0020 0.0021 -0.0446 -0.0053 0.0567
16 F :fzzz 0.0001 -0.0069 0.0040 0.0107 -0.0480 0.0000 0.0940
Orbital 8 9 10 11 12 13
1 F :s 0.6062 -0.3953 0.0000 0.3815 0.0000 0.4350
2 F :s 2.6747 -1.5573 0.0000 1.3994 0.0000 1.3508
3 F :s -0.6405 -0.1219 -0.0000 -0.5963 -0.0000 -0.8475
4 F :s 0.2565 0.8407 -0.0000 -0.0889 -0.0000 0.0897
5 F :pz 1.0768 1.8228 -0.0000 -0.1822 -0.0000 -0.1824
6 F :pz -1.8747 -3.2441 0.0000 1.5821 0.0000 -3.2884
7 F :pz 0.1808 -0.5102 0.0000 -0.4876 -0.0000 0.3755
8 F :dxx -0.1012 0.0275 0.0785 0.1042 0.3997 -0.0458
9 F :dyy -0.1012 0.0275 -0.0785 0.1042 -0.3997 -0.0458
10 F :dzz -0.0802 0.0300 -0.0000 -0.5386 -0.0000 -0.2295
11 F :dxx -0.4675 -0.1718 -0.0955 -0.3786 -0.1647 -0.3551
12 F :dyy -0.4675 -0.1718 0.0955 -0.3786 0.1647 -0.3551
13 F :dzz -0.8240 0.6168 0.0000 0.0837 -0.0000 0.0497
14 F :fxxz 0.1212 0.1730 -0.2974 -0.2325 0.0729 0.5529
15 F :fyyz 0.1212 0.1730 0.2974 -0.2325 -0.0729 0.5529
16 F :fzzz 0.1502 0.3089 0.0000 -0.2330 0.0000 0.5386
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6987 -0.1478 0.0823 -2.3818 0.0000 -0.5824 0.0334
2 F :px -0.0244 -0.7832 0.4511 3.8776 0.0000 0.2282 3.1161
3 F :px -0.1154 0.8015 -0.1660 0.2428 -0.0000 0.2092 -0.3895
4 F :dxz -0.0229 0.0180 0.0164 0.0280 0.0000 -0.4771 -0.1603
5 F :dxz -0.0311 0.0314 0.6519 0.0270 -0.0000 0.3019 0.0725
6 F :fxxx -0.0008 0.0577 -0.0230 -0.2837 -0.1366 -0.0302 -0.5530
7 F :fxyy -0.0008 0.0577 -0.0230 -0.2837 0.4099 -0.0302 -0.5530
8 F :fxzz 0.0084 0.0517 -0.0179 -0.3147 -0.0000 0.2827 -0.4504
Orbital 8
1 F :px 0.3737
2 F :px -0.4934
3 F :px -0.1150
4 F :dxz -0.6870
5 F :dxz 0.4106
6 F :fxxx 0.1675
7 F :fxyy 0.1675
8 F :fxzz -0.3044
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6987 -0.1478 0.0823 -2.3818 0.0000 -0.5824 0.0334
2 F :py -0.0244 -0.7832 0.4511 3.8776 -0.0000 0.2282 3.1161
3 F :py -0.1154 0.8015 -0.1660 0.2428 -0.0000 0.2092 -0.3895
4 F :dyz -0.0229 0.0180 0.0164 0.0280 0.0000 -0.4771 -0.1603
5 F :dyz -0.0311 0.0314 0.6519 0.0270 -0.0000 0.3019 0.0725
6 F :fxxy -0.0008 0.0577 -0.0230 -0.2837 0.4099 -0.0302 -0.5530
7 F :fyyy -0.0008 0.0577 -0.0230 -0.2837 -0.1366 -0.0302 -0.5530
8 F :fyzz 0.0084 0.0517 -0.0179 -0.3147 -0.0000 0.2827 -0.4504
Orbital 8
1 F :py 0.3737
2 F :py -0.4934
3 F :py -0.1150
4 F :dyz -0.6870
5 F :dyz 0.4106
6 F :fxxy 0.1675
7 F :fyyy 0.1675
8 F :fyzz -0.3044
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0024 -0.1570 0.7994
2 F :dxy 0.5983 0.1911 -0.3295
3 F :fxyz -0.0106 0.5948 0.1459
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7031 0.0028 -0.0553 -0.0006 0.0509 0.0000 -0.0569
2 F :s -0.0116 0.6524 -0.4578 -0.1118 -0.3145 0.0000 0.0405
3 F :s 0.0044 -0.0028 0.0950 -0.8413 -0.3989 0.0000 -1.3999
4 F :s -0.0008 0.1498 -6.4089 13.1370 8.5729 -0.0000 5.8233
5 F :pz -0.0086 0.3159 -0.0049 -0.2908 0.6447 -0.0000 1.3145
6 F :pz 0.0103 -0.0248 0.2182 -1.0378 -0.5354 0.0000 0.1377
7 F :pz 0.0035 -0.0713 3.1642 -3.7045 -3.1140 0.0000 -1.3862
8 F :dxx 0.0005 0.0025 0.0062 -0.0711 -0.0484 0.0039 -0.1255
9 F :dyy 0.0005 0.0025 0.0062 -0.0711 -0.0484 -0.0039 -0.1255
10 F :dzz 0.0014 -0.0041 0.0088 -0.0518 0.0041 -0.0000 -0.0838
11 F :dxx 0.0012 0.0061 0.1236 -0.6615 -0.4634 -0.4549 -0.8872
12 F :dyy 0.0012 0.0061 0.1236 -0.6615 -0.4634 0.4549 -0.8872
13 F :dzz 0.0004 -0.0118 -0.0740 -0.4957 0.1489 0.0000 -1.5639
14 F :fxxz -0.0002 0.0001 0.0074 0.0484 0.0062 0.0065 0.0903
15 F :fyyz -0.0002 0.0001 0.0074 0.0484 0.0062 -0.0065 0.0903
16 F :fzzz -0.0006 0.0022 0.0224 0.0138 -0.0398 -0.0000 0.0797
Orbital 8 9 10 11 12
1 F :s 0.4292 0.1304 -0.0369 0.0000 -0.0000
2 F :s 2.2109 0.7888 -0.0889 0.0000 -0.0000
3 F :s -1.0500 1.7710 -0.0858 0.0000 0.0000
4 F :s 9.1674 -1.9656 1.8015 -0.0000 0.0000
5 F :pz -0.9937 1.0515 -1.4870 -0.0000 0.0000
6 F :pz 0.4972 -3.0324 2.1029 0.0000 -0.0000
7 F :pz -2.4557 -0.3989 -0.0699 0.0000 -0.0000
8 F :dxx -0.1002 0.2058 0.0792 0.4049 -0.0992
9 F :dyy -0.1002 0.2058 0.0792 -0.4049 0.0992
10 F :dzz -0.1132 0.1091 0.0024 -0.0000 -0.0000
11 F :dxx -1.1880 0.5765 -0.3516 -0.3020 -0.1316
12 F :dyy -1.1880 0.5765 -0.3516 0.3020 0.1316
13 F :dzz -0.4684 1.7840 -0.1201 0.0000 0.0000
14 F :fxxz -0.0696 -0.1813 0.1966 0.1194 0.4804
15 F :fyyz -0.0696 -0.1813 0.1966 -0.1194 -0.4804
16 F :fzzz -0.0595 -0.2828 -0.3664 -0.0000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7765 0.2766 -0.9325 -2.6096 -0.0000 -0.2659 -0.9008
2 F :px 0.0254 0.7714 0.4455 5.3908 0.0000 -0.2531 5.8288
3 F :px 0.2145 -1.8362 -0.7386 0.3267 0.0000 0.7635 -0.1522
4 F :dxz 0.0059 -0.0088 -0.0057 0.0184 -0.0000 0.4405 0.2471
5 F :dxz 0.0010 0.1322 1.6119 -1.2498 -0.0000 -1.4216 -1.4303
6 F :fxxx 0.0013 -0.0510 -0.0666 -0.3103 -0.1535 0.1534 -0.7020
7 F :fxyy 0.0013 -0.0510 -0.0666 -0.3103 0.4605 0.1534 -0.7020
8 F :fxzz 0.0011 -0.0737 -0.1808 -0.3134 0.0000 0.7175 -0.2387
Orbital 8
1 F :px -0.2929
2 F :px 1.2754
3 F :px 0.3027
4 F :dxz -0.8186
5 F :dxz -1.1890
6 F :fxxx -0.1038
7 F :fxyy -0.1038
8 F :fxzz 0.8499
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7765 0.2766 -0.9325 -2.6096 -0.0000 -0.2659 -0.9008
2 F :py 0.0254 0.7714 0.4455 5.3908 0.0000 -0.2531 5.8288
3 F :py 0.2145 -1.8362 -0.7386 0.3267 0.0000 0.7635 -0.1522
4 F :dyz 0.0059 -0.0088 -0.0057 0.0184 -0.0000 0.4405 0.2471
5 F :dyz 0.0010 0.1322 1.6119 -1.2498 -0.0000 -1.4216 -1.4303
6 F :fxxy 0.0013 -0.0510 -0.0666 -0.3103 0.4605 0.1534 -0.7020
7 F :fyyy 0.0013 -0.0510 -0.0666 -0.3103 -0.1535 0.1534 -0.7020
8 F :fyzz 0.0011 -0.0737 -0.1808 -0.3134 -0.0000 0.7175 -0.2387
Orbital 8
1 F :py -0.2929
2 F :py 1.2754
3 F :py 0.3027
4 F :dyz -0.8186
5 F :dyz -1.1890
6 F :fxxy -0.1038
7 F :fyyy -0.1038
8 F :fyzz 0.8499
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0078 -0.8099 0.1984
2 F :dxy 0.9098 0.6039 0.2632
3 F :fxyz -0.0130 -0.2389 -0.9607
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:32:06 2019
Host name : nazare089.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3861
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.3793
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 : -198.1077614148636314
Iter. 1: Coupled cluster CC2 energy : -198.1077252114832845
Iter. 2: Coupled cluster CC2 energy : -198.1093717571896207
Iter. 3: Coupled cluster CC2 energy : -198.1095149588732909
Iter. 4: Coupled cluster CC2 energy : -198.1094907081037491
Iter. 5: Coupled cluster CC2 energy : -198.1094895400700864
Iter. 6: Coupled cluster CC2 energy : -198.1094897493040889
Iter. 7: Coupled cluster CC2 energy : -198.1094897730045261
Iter. 8: Coupled cluster CC2 energy : -198.1094897693299970
CC2 energy converged to within 0.10D-07 is -198.109489769330
Final 2-norm of the CC vector function: 3.40717488D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.6343914069
Total MP2 energy: -198.1077614149
Total CC2 energy: -198.1094897693
+--------------------------------------------+
! 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 0.9253038448 25.1787984321
2 1.0358141035 28.1859355415
3 1.2839155109 34.9371182597
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.184185924519767
@@ 1 2 -197.073675665791910
@@ 1 3 -196.825574258448569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0618 %
Double Excitation Contribution : 1.9382 %
||T1||/||T2|| : 7.1130
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 | | -0.698357 |
| 7 7 | 1 1 | 62 | | 0.698357 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.042380 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.042380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198052
Printed all double excitations greater than 0.027844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3496 %
Double Excitation Contribution : 2.6504 %
||T1||/||T2|| : 6.0605
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 | | 0.670050 |
| 7 7 | 1 1 | 62 | | 0.670050 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.044174 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.072017 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.044174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.197332
Printed all double excitations greater than 0.032560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0126 %
Double Excitation Contribution : 2.9874 %
||T1||/||T2|| : 5.6985
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 | | 0.949700 |
| 1 1 | 2 2 | 15 | | 0.220787 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.037413 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | 0.051160 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | 0.051160 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.037746 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.037746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196990
Printed all double excitations greater than 0.034568
--------------------------
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 0.8620422708 23.4573634369
2 0.8974400033 24.4205847354
3 1.2046240442 32.7794876958
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.247447498495745
@@ 1 2 -197.212049766023824
@@ 1 3 -196.904865725109318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4113 %
Double Excitation Contribution (+/-): 0.2852 % / 0.3036 %
||T1||/||T2|| : 12.9945
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 | | 0.688842 |
| 7 7 | 1 1 | 62 | | 0.688842 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.028887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2936 %
Double Excitation Contribution (+/-): 0.2095 % / 0.4968 %
||T1||/||T2|| : 11.8563
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 | | 0.700289 |
| 7 7 | 1 1 | 62 | | -0.700289 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.033920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.016809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0873 %
Double Excitation Contribution (+/-): 0.2984 % / 0.6143 %
||T1||/||T2|| : 10.4192
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 | | 0.928424 |
| 5 5 | 1 1 | 41 | | 0.258779 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.024227 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.024227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019108
*******************************************************************************
--------------------------
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 0.5689261946 15.4812692688
2 1.2482367960 33.9662510420
3 1.2952021992 35.2442446732
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.540563574713701
@@ 2 2 -196.861252973291357
@@ 2 3 -196.814287570087828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9088 %
Double Excitation Contribution : 3.0912 %
||T1||/||T2|| : 5.5991
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 | | 0.981593 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.039836 |
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.035795 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.047177 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.076532 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.039506 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.066233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7910 %
Double Excitation Contribution : 2.2090 %
||T1||/||T2|| : 6.6535
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 | | 0.909898 |
| 5 6 | 3 1 | 40 | | -0.311268 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.051624 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | 2646 | 0.036663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197779
Printed all double excitations greater than 0.029725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0658 %
Double Excitation Contribution : 2.9342 %
||T1||/||T2|| : 5.7516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.965738 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.051018 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.051867 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.048247 |
| 5 7 2 3 | 8 6 1 1 | 22 41 | 7852 | -0.034528 |
| 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.036719 |
| 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.037094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034259
*******************************************************************************
--------------------------
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 0.5480307884 14.9126763430
2 1.1935242842 32.4774478607
3 1.2787529939 34.7966390268
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.561458980893093
@@ 2 2 -196.915965485152384
@@ 2 3 -196.830736775424526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9673 %
Double Excitation Contribution (+/-): 0.3328 % / 0.7000 %
||T1||/||T2|| : 9.7893
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 | | 0.988700 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.036322 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.029846 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.032660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3700 %
Double Excitation Contribution (+/-): 0.1974 % / 0.4327 %
||T1||/||T2|| : 12.5587
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 | | 0.266609 |
| 2 1 | 1 2 | 8 | | 0.239420 |
| 5 6 | 2 1 | 39 | | 0.860887 |
| 5 6 | 3 1 | 40 | | -0.337968 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.016808 |
| 8 5 7 5 | 3 9 1 1 | 54 49 | (-) 2646 | -0.016246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.015875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0633 %
Double Excitation Contribution (+/-): 0.2819 % / 0.6548 %
||T1||/||T2|| : 10.2840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.929883 |
| 5 6 | 2 1 | 39 | | -0.234680 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 8 10 1 1 | 45 10 | (+) 531 | 0.019690 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.025135 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | (+) 538 | 0.019829 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.022938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019356
*******************************************************************************
--------------------------
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 0.5689261946 15.4812692688
2 1.2482367960 33.9662510420
3 1.2952021992 35.2442446732
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.540563574713730
@@ 3 2 -196.861252973291386
@@ 3 3 -196.814287570087799
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9088 %
Double Excitation Contribution : 3.0912 %
||T1||/||T2|| : 5.5991
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 | | 0.981593 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.047177 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.066233 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.076532 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.039506 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.035795 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.039836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196885
Printed all double excitations greater than 0.035164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7910 %
Double Excitation Contribution : 2.2090 %
||T1||/||T2|| : 6.6535
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 | | 0.909898 |
| 5 7 | 3 1 | 43 | | -0.311268 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 5 13 1 1 | 35 53 | 2843 | 0.036663 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.051624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197779
Printed all double excitations greater than 0.029725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0658 %
Double Excitation Contribution : 2.9342 %
||T1||/||T2|| : 5.7516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.965738 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.051018 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.048247 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.051867 |
| 5 7 3 3 | 5 6 1 1 | 22 41 | 7852 | -0.034528 |
| 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.037094 |
| 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.036719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197044
Printed all double excitations greater than 0.034259
*******************************************************************************
--------------------------
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 0.5480307884 14.9126763430
2 1.1935242842 32.4774478607
3 1.2787529939 34.7966390268
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.561458980893093
@@ 3 2 -196.915965485152412
@@ 3 3 -196.830736775424526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9673 %
Double Excitation Contribution (+/-): 0.3328 % / 0.7000 %
||T1||/||T2|| : 9.7893
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 | | 0.988700 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.032660 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.036322 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.029846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3700 %
Double Excitation Contribution (+/-): 0.1974 % / 0.4327 %
||T1||/||T2|| : 12.5587
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 | | 0.266609 |
| 3 1 | 1 2 | 8 | | 0.239420 |
| 5 7 | 2 1 | 42 | | 0.860887 |
| 5 7 | 3 1 | 43 | | -0.337968 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 5 13 1 1 | 35 53 | (-) 2843 | -0.016246 |
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.016808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.015875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0633 %
Double Excitation Contribution (+/-): 0.2819 % / 0.6548 %
||T1||/||T2|| : 10.2840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.929883 |
| 5 7 | 2 1 | 42 | | -0.234680 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 5 10 1 1 | 45 10 | (+) 531 | 0.019829 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.022938 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | (+) 538 | 0.019690 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.025135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019356
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9204375779 25.0463805726
2 0.9253038420 25.1787983551
3 1.4202142829 38.6459965126
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.189052191464214
@@ 4 2 -197.184185927349859
@@ 4 3 -196.689275486425913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7905 %
Double Excitation Contribution : 2.2095 %
||T1||/||T2|| : 6.6528
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 | | 0.696721 |
| 7 6 | 1 1 | 24 | | -0.696721 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.038168 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.038168 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.038168 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.038168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197778
Printed all double excitations greater than 0.029729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6225 %
Double Excitation Contribution : 2.3775 %
||T1||/||T2|| : 6.4079
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 | | 0.696791 |
| 7 6 | 1 1 | 24 | | 0.696791 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.044505 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.040064 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.040064 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.044505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197608
Printed all double excitations greater than 0.030838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7119 %
Double Excitation Contribution : 4.2881 %
||T1||/||T2|| : 4.7244
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 | | 0.690298 |
| 3 2 | 1 1 | 7 | | 0.690298 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 6 13 1 1 | 19 13 | 3379 | 0.045779 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | 3862 | 0.045779 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.044744 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.044744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041416
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8974407455 24.4206049309
2 0.9213087470 25.0700862899
3 1.4066786805 38.2776740360
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.212049023849858
@@ 4 2 -197.188181022356900
@@ 4 3 -196.702811088796665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2937 %
Double Excitation Contribution (+/-): 0.2095 % / 0.4968 %
||T1||/||T2|| : 11.8565
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 | | 0.700288 |
| 7 6 | 1 1 | 24 | | 0.700288 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.018063 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.018063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.016809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2182 %
Double Excitation Contribution (+/-): 0.2206 % / 0.5612 %
||T1||/||T2|| : 11.2655
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 | | -0.701901 |
| 7 6 | 1 1 | 24 | | 0.701901 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.021473 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.021473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.017684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6142 %
Double Excitation Contribution (+/-): 0.3960 % / 0.9898 %
||T1||/||T2|| : 8.4357
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 | | 0.698580 |
| 3 2 | 1 1 | 7 | | 0.698580 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.005161 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.005856 |
| 8 2 6 1 | 3 1 1 1 | 40 1 | (-) 40 | 0.005710 |
| 8 2 6 1 | 2 1 1 2 | 39 8 | (+) 417 | 0.011658 |
| 8 2 6 1 | 3 1 1 2 | 40 8 | (+) 418 | -0.011650 |
| 5 2 7 1 | 2 1 1 2 | 42 8 | (+) 420 | -0.004935 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 757 | 0.005856 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 1027 | 0.005161 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 935 | -0.005594 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 1041 | -0.007357 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 1041 | -0.005594 |
| 8 1 6 2 | 2 4 1 1 | 39 18 | (-) 957 | 0.004980 |
| 3 5 1 6 | 1 5 2 1 | 8 42 | (+) 2222 | 0.011658 |
| 3 5 1 6 | 1 6 1 1 | 1 43 | (-) 2269 | -0.005710 |
| 3 5 1 6 | 1 6 2 1 | 8 43 | (+) 2276 | -0.011650 |
| 3 5 1 6 | 1 8 2 1 | 8 45 | (+) 2384 | -0.004935 |
| 4 5 2 6 | 1 5 1 1 | 15 42 | (-) 2229 | -0.004980 |
| 4 1 1 1 | 2 13 2 1 | 5 13 | (+) 3365 | -0.006476 |
| 4 1 1 1 | 2 13 2 1 | 5 13 | (-) 3365 | 0.009224 |
| 4 1 1 1 | 3 13 2 1 | 6 13 | (-) 3366 | 0.004925 |
| 4 1 1 1 | 1 13 1 2 | 1 26 | (-) 3842 | 0.004925 |
| 4 1 1 1 | 2 13 1 2 | 2 26 | (-) 3843 | 0.005141 |
| 3 1 2 1 | 1 13 1 1 | 7 13 | (-) 3367 | 0.005141 |
| 3 1 2 1 | 4 12 1 2 | 10 25 | (+) 3814 | -0.005319 |
| 3 1 2 1 | 4 12 1 2 | 10 25 | (-) 3814 | 0.008808 |
| 3 1 2 1 | 5 12 1 2 | 11 25 | (+) 3815 | 0.007906 |
| 3 1 2 1 | 5 12 1 2 | 11 25 | (-) 3815 | -0.009250 |
| 2 1 3 1 | 2 12 1 1 | 15 12 | (+) 3338 | -0.005319 |
| 2 1 3 1 | 2 12 1 1 | 15 12 | (-) 3338 | 0.008808 |
| 2 1 3 1 | 3 12 1 1 | 16 12 | (+) 3339 | 0.007906 |
| 2 1 3 1 | 3 12 1 1 | 16 12 | (-) 3339 | -0.009250 |
| 2 1 3 1 | 6 13 1 1 | 19 13 | (+) 3379 | 0.006426 |
| 2 1 3 1 | 6 13 1 1 | 19 13 | (-) 3379 | -0.023127 |
| 2 1 3 1 | 7 13 1 1 | 20 13 | (-) 3380 | 0.005653 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 3454 | -0.005812 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (+) 3855 | 0.019131 |
| 2 1 3 1 | 1 13 1 2 | 14 26 | (-) 3855 | -0.020871 |
| 2 1 3 1 | 2 13 1 2 | 15 26 | (+) 3856 | -0.005256 |
| 8 1 5 1 | 3 12 1 2 | 23 25 | (-) 3827 | 0.012394 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | (+) 3862 | 0.006426 |
| 8 1 5 1 | 1 13 1 2 | 21 26 | (-) 3862 | -0.023127 |
| 8 1 5 1 | 2 13 1 2 | 22 26 | (-) 3863 | 0.005653 |
| 7 1 6 1 | 5 12 1 1 | 28 12 | (-) 3351 | 0.013071 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (+) 3386 | 0.019131 |
| 7 1 6 1 | 3 13 1 1 | 26 13 | (-) 3386 | -0.020871 |
| 7 1 6 1 | 4 13 1 1 | 27 13 | (+) 3387 | -0.005256 |
| 7 1 6 1 | 7 12 1 2 | 30 25 | (-) 3834 | 0.013071 |
| 6 1 7 1 | 5 12 1 1 | 35 12 | (-) 3358 | 0.012394 |
| 6 1 7 1 | 7 12 1 1 | 37 12 | (+) 3360 | -0.006438 |
| 6 1 7 1 | 7 12 1 2 | 37 25 | (+) 3841 | -0.006476 |
| 6 1 7 1 | 7 12 1 2 | 37 25 | (-) 3841 | 0.009224 |
| 3 2 2 2 | 2 2 1 1 | 8 28 | (+) 3923 | -0.005812 |
| 3 2 2 2 | 5 3 1 1 | 11 29 | (+) 3963 | 0.006438 |
| 4 5 1 5 | 1 4 1 1 | 1 44 | (+) 4508 | -0.005176 |
| 3 5 2 5 | 1 4 1 1 | 7 44 | (+) 4514 | -0.012465 |
| 4 6 1 6 | 3 3 1 1 | 3 57 | (+) 4991 | -0.005176 |
| 6 6 7 6 | 2 2 1 1 | 32 56 | (+) 4983 | -0.012465 |
| 3 5 6 1 | 4 13 1 1 | 27 13 | (-) 8819 | -0.005211 |
| 3 5 6 1 | 6 12 1 2 | 29 26 | (-) 9302 | -0.005727 |
| 2 5 7 1 | 4 13 1 1 | 34 13 | (-) 8826 | -0.005727 |
| 2 5 7 1 | 6 12 1 2 | 36 26 | (-) 9309 | -0.005211 |
| 8 1 1 5 | 2 3 1 1 | 2 45 | (+) 9978 | -0.012002 |
| 8 1 1 5 | 2 3 1 1 | 2 45 | (-) 9978 | 0.014562 |
| 7 1 2 5 | 6 2 1 1 | 12 44 | (-) 9951 | 0.010865 |
| 7 1 2 5 | 7 2 1 1 | 13 44 | (-) 9952 | -0.010577 |
| 6 1 3 5 | 2 2 1 1 | 15 44 | (-) 9954 | -0.005664 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.018405 |
| 6 1 3 5 | 3 3 1 1 | 16 45 | (-) 9992 | -0.014971 |
| 6 1 3 5 | 4 3 1 1 | 17 45 | (-) 9993 | 0.006054 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | 0.014237 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (+) 9999 | 0.011800 |
| 4 1 5 5 | 3 3 1 1 | 23 45 | (-) 9999 | -0.012936 |
| 3 1 6 5 | 2 2 1 1 | 25 44 | (-) 9964 | -0.015809 |
| 3 1 6 5 | 1 3 1 1 | 24 45 | (+) 10000 | -0.004887 |
| 3 1 6 5 | 1 3 1 1 | 24 45 | (-) 10000 | 0.005433 |
| 2 1 7 5 | 4 1 1 1 | 34 43 | (-) 9936 | 0.004751 |
| 2 1 7 5 | 6 1 1 1 | 36 43 | (-) 9938 | 0.010445 |
| 2 1 7 5 | 2 2 1 1 | 32 44 | (-) 9971 | -0.012689 |
| 8 2 1 6 | 1 2 1 1 | 1 57 | (-) 10421 | 0.010445 |
| 8 2 1 6 | 1 3 2 1 | 4 58 | (+) 10461 | -0.012002 |
| 8 2 1 6 | 1 3 2 1 | 4 58 | (-) 10461 | 0.014562 |
| 7 2 2 6 | 6 5 1 1 | 12 60 | (+) 10543 | -0.011800 |
| 7 2 2 6 | 1 7 1 1 | 7 62 | (+) 10612 | 0.004887 |
| 6 2 3 6 | 1 2 1 1 | 14 57 | (-) 10434 | 0.010865 |
| 6 2 3 6 | 2 2 1 1 | 15 57 | (-) 10435 | -0.010577 |
| 6 2 3 6 | 4 2 1 1 | 17 57 | (-) 10437 | -0.005664 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.014237 |
| 6 2 3 6 | 5 3 1 1 | 18 58 | (-) 10475 | -0.012936 |
| 6 2 3 6 | 6 3 1 1 | 19 58 | (-) 10476 | 0.005433 |
| 3 2 6 6 | 4 2 1 1 | 27 57 | (-) 10447 | -0.012689 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.018405 |
| 3 2 6 6 | 2 3 1 1 | 25 58 | (-) 10482 | -0.014971 |
| 3 2 6 6 | 3 3 1 1 | 26 58 | (-) 10483 | 0.006054 |
| 2 2 7 6 | 6 1 1 1 | 36 56 | (-) 10419 | 0.004751 |
| 2 2 7 6 | 4 2 1 1 | 34 57 | (-) 10454 | -0.015809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.004709
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 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 0.6469132221 17.6034042366
2 0.6847600530 18.6332688942
3 1.1932543429 32.4701023859
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.462576547248290
@@ 5 2 -197.424729716317188
@@ 5 3 -196.916235426390131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6197 %
Double Excitation Contribution : 2.3803 %
||T1||/||T2|| : 6.4041
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 | | -0.697798 |
| 3 7 | 1 1 | 63 | | 0.697798 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.034698 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.039557 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.044930 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.039557 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.034698 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.044930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3632 %
Double Excitation Contribution : 2.6368 %
||T1||/||T2|| : 6.0766
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 | | 0.696115 |
| 3 7 | 1 1 | 63 | | 0.696115 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.035390 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.040436 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.045723 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.040436 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.035390 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.045723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4811 %
Double Excitation Contribution : 3.5189 %
||T1||/||T2|| : 5.2362
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 | | 0.967467 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.050701 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.043898 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.064178 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.064178 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.043136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196450
Printed all double excitations greater than 0.037518
*******************************************************************************
--------------------------
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 0.6021907865 16.3864448600
2 0.6304075163 17.1542611362
3 1.1576569279 31.5014474477
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.507298982798602
@@ 5 2 -197.479082252980618
@@ 5 3 -196.951832841457758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3059 %
Double Excitation Contribution (+/-): 0.2410 % / 0.4531 %
||T1||/||T2|| : 11.9611
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 | | 0.699614 |
| 3 7 | 1 1 | 63 | | 0.699614 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.016717 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.019840 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.016717 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.019840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199305
Printed all double excitations greater than 0.016663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2264 %
Double Excitation Contribution (+/-): 0.2352 % / 0.5385 %
||T1||/||T2|| : 11.3253
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 | | 0.702859 |
| 3 7 | 1 1 | 63 | | -0.702859 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.020404 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.020404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9044 %
Double Excitation Contribution (+/-): 0.3913 % / 0.7043 %
||T1||/||T2|| : 9.5014
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 | | 0.957629 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.027729 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.030879 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.027729 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.030879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020934
*******************************************************************************
--------------------------
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 0.5972091928 16.2508887977
2 0.7370269226 20.0555227647
3 1.3479894026 36.6806575438
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.512280576578121
@@ 6 2 -197.372462846702433
@@ 6 3 -196.761500366777767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5216 %
Double Excitation Contribution : 2.4784 %
||T1||/||T2|| : 6.2729
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 | | 0.975809 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.036304 |
| 5 5 2 5 | 12 9 1 1 | 26 49 | 6344 | -0.032204 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.059580 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.048649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197506
Printed all double excitations greater than 0.031486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1655 %
Double Excitation Contribution : 2.8345 %
||T1||/||T2|| : 5.8549
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 | | 0.972936 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.070968 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.059334 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.036446 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.036871 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.033940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8465 %
Double Excitation Contribution : 5.1535 %
||T1||/||T2|| : 4.2900
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 | | 0.967262 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 4 9 1 1 | 32 23 | 1550 | 0.047693 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.049259 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.062087 |
| 6 1 1 1 | 7 6 1 2 | 7 19 | 4705 | -0.046613 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.047624 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | 0.081745 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | 0.071915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045403
*******************************************************************************
--------------------------
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 0.5772677336 15.7082540905
2 0.7270984368 19.7853549226
3 1.3360618226 36.3560915835
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.532222035749413
@@ 6 2 -197.382391332516875
@@ 6 3 -196.773427946712587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1917 %
Double Excitation Contribution (+/-): 0.2589 % / 0.5494 %
||T1||/||T2|| : 11.0775
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 | | 0.989714 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.027262 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.020996 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.024353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0825 %
Double Excitation Contribution (+/-): 0.2811 % / 0.6364 %
||T1||/||T2|| : 10.3921
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 | | 0.988865 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.032649 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.026176 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.029851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2129 %
Double Excitation Contribution (+/-): 0.5650 % / 1.2221 %
||T1||/||T2|| : 7.4132
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 | | 0.973130 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.028751 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | -0.040099 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | (+) 4740 | 0.032829 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | -0.035643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026737
*******************************************************************************
--------------------------
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 0.5972091928 16.2508887977
2 0.7370269226 20.0555227647
3 1.3479894026 36.6806575438
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.512280576578149
@@ 7 2 -197.372462846702462
@@ 7 3 -196.761500366777767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5216 %
Double Excitation Contribution : 2.4784 %
||T1||/||T2|| : 6.2729
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 | | 0.975809 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 13 1 1 | 7 53 | 8539 | -0.032204 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.036304 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.048649 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.059580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197506
Printed all double excitations greater than 0.031486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1655 %
Double Excitation Contribution : 2.8345 %
||T1||/||T2|| : 5.8549
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 | | 0.972936 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.036446 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.036871 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.033940 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.059334 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.070968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8465 %
Double Excitation Contribution : 5.1535 %
||T1||/||T2|| : 4.2900
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 | | 0.967262 |
+-----------------------------------------------------------------------------+
| 3 1 7 3 | 6 11 1 1 | 68 28 | 1931 | 0.047693 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.062087 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.049259 |
| 7 1 1 1 | 2 10 1 2 | 2 23 | 6914 | -0.046613 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.047624 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | 0.071915 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | 0.081745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194778
Printed all double excitations greater than 0.045403
*******************************************************************************
--------------------------
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 0.5772677336 15.7082540905
2 0.7270984368 19.7853549226
3 1.3360618226 36.3560915835
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.532222035749442
@@ 7 2 -197.382391332516903
@@ 7 3 -196.773427946712587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1917 %
Double Excitation Contribution (+/-): 0.2589 % / 0.5494 %
||T1||/||T2|| : 11.0775
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 | | 0.989714 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.020996 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.024353 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.027262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199190
Printed all double excitations greater than 0.017982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0825 %
Double Excitation Contribution (+/-): 0.2811 % / 0.6364 %
||T1||/||T2|| : 10.3921
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 | | 0.988865 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.026176 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.029851 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.032649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2129 %
Double Excitation Contribution (+/-): 0.5650 % / 1.2221 %
||T1||/||T2|| : 7.4132
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 | | 0.973130 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.028751 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | (+) 6935 | 0.032829 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | -0.035643 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | -0.040099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026737
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6469131974 17.6034035658
2 0.6506627903 17.7054351770
3 1.6991046642 46.2349898296
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.462576571900343
@@ 8 2 -197.458826979066629
@@ 8 3 -196.410385105162305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6197 %
Double Excitation Contribution : 2.3803 %
||T1||/||T2|| : 6.4041
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 | | 0.697793 |
| 3 6 | 1 1 | 24 | | 0.697804 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.041749 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.037880 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.037879 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.041748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6810 %
Double Excitation Contribution : 2.3190 %
||T1||/||T2|| : 6.4901
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 | | 0.697900 |
| 3 6 | 1 1 | 24 | | -0.697900 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.041672 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.036207 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.036206 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.041672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197667
Printed all double excitations greater than 0.030457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 46.2350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7294 %
Double Excitation Contribution : 4.2706 %
||T1||/||T2|| : 4.7345
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 | | 0.690827 |
| 7 2 | 1 1 | 7 | | 0.691064 |
+-----------------------------------------------------------------------------+
| 2 7 6 6 | 3 7 1 1 | 58 30 | 2059 | -0.041486 |
| 1 6 5 7 | 6 4 1 1 | 48 34 | 2325 | -0.041457 |
| 6 1 3 1 | 6 13 1 1 | 19 13 | 8848 | 0.048944 |
| 6 1 3 1 | 1 13 1 2 | 14 26 | 9324 | 0.043879 |
| 4 1 5 1 | 1 13 1 2 | 21 26 | 9331 | 0.048927 |
| 3 1 6 1 | 3 13 1 1 | 26 13 | 8855 | 0.043896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195683
Printed all double excitations greater than 0.041331
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6304075369 17.1542616960
2 0.6526534766 17.7596045069
3 1.6846462185 45.8415555105
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.479082232408729
@@ 8 2 -197.456836292759220
@@ 8 3 -196.424843550792758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2264 %
Double Excitation Contribution (+/-): 0.2352 % / 0.5384 %
||T1||/||T2|| : 11.3253
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 | | 0.702859 |
| 3 6 | 1 1 | 24 | | 0.702859 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.019861 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.017922 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.017922 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.019861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199225
Printed all double excitations greater than 0.017591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1729 %
Double Excitation Contribution (+/-): 0.2503 % / 0.5768 %
||T1||/||T2|| : 10.9501
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 | | -0.703231 |
| 3 6 | 1 1 | 24 | | 0.703231 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.020224 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.019062 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.019062 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.020224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.8416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6196 %
Double Excitation Contribution (+/-): 0.3905 % / 0.9899 %
||T1||/||T2|| : 8.4523
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 | | 0.700690 |
| 7 2 | 1 1 | 7 | | 0.700690 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 1 2 1 | 24 1 | (-) 24 | -0.004702 |
| 6 4 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.004702 |
| 6 4 2 1 | 1 2 1 1 | 29 2 | (-) 98 | -0.010316 |
| 7 4 3 1 | 1 2 1 1 | 36 2 | (-) 105 | -0.010316 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (+) 579 | -0.011438 |
| 5 3 1 2 | 13 3 2 1 | 27 9 | (-) 579 | -0.010779 |
| 5 3 1 2 | 2 4 1 1 | 2 10 | (+) 623 | 0.011536 |
| 5 3 1 2 | 2 4 1 1 | 2 10 | (-) 623 | 0.010369 |
| 5 3 1 2 | 7 5 1 1 | 7 11 | (+) 697 | 0.004925 |
| 5 3 1 2 | 7 5 1 1 | 7 11 | (-) 697 | 0.005603 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (+) 586 | -0.011438 |
| 6 3 2 2 | 6 3 1 1 | 34 9 | (-) 586 | -0.010779 |
| 3 3 7 2 | 2 3 1 1 | 64 9 | (+) 616 | 0.011536 |
| 3 3 7 2 | 2 3 1 1 | 64 9 | (-) 616 | 0.010369 |
| 3 3 7 2 | 7 4 1 1 | 69 10 | (+) 690 | 0.004925 |
| 3 3 7 2 | 7 4 1 1 | 69 10 | (-) 690 | 0.005603 |
| 5 2 1 3 | 11 3 2 1 | 25 16 | (+) 1060 | -0.006384 |
| 5 2 1 3 | 11 3 2 1 | 25 16 | (-) 1060 | 0.014007 |
| 5 2 1 3 | 8 7 1 1 | 8 20 | (-) 1319 | 0.010838 |
| 5 2 1 3 | 1 7 2 1 | 15 20 | (-) 1326 | 0.014007 |
| 6 2 2 3 | 4 3 1 1 | 32 16 | (-) 1067 | 0.010838 |
| 2 2 6 3 | 5 6 1 1 | 60 19 | (+) 1302 | 0.014529 |
| 2 2 6 3 | 7 6 1 1 | 62 19 | (+) 1304 | 0.005406 |
| 2 8 6 5 | 5 3 1 1 | 60 23 | (+) 1578 | -0.011871 |
| 2 8 6 5 | 5 3 1 1 | 60 23 | (-) 1578 | -0.014484 |
| 3 8 7 5 | 5 3 1 1 | 67 23 | (+) 1585 | -0.011871 |
| 3 8 7 5 | 5 3 1 1 | 67 23 | (-) 1585 | -0.014484 |
| 2 7 6 6 | 3 7 1 1 | 58 30 | (-) 2059 | -0.020833 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (+) 2066 | -0.016318 |
| 3 7 7 6 | 3 7 1 1 | 65 30 | (-) 2066 | -0.016655 |
| 5 6 1 7 | 9 1 1 1 | 9 31 | (-) 2079 | 0.005633 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (+) 2086 | 0.005330 |
| 5 6 1 7 | 2 1 2 1 | 16 31 | (-) 2086 | 0.006349 |
| 5 6 1 7 | 12 1 2 1 | 26 31 | (-) 2096 | 0.014748 |
| 5 6 1 7 | 1 2 1 1 | 1 32 | (+) 2140 | -0.004916 |
| 5 6 1 7 | 1 2 1 1 | 1 32 | (-) 2140 | -0.005365 |
| 5 6 1 7 | 9 5 1 1 | 9 35 | (-) 2355 | 0.012637 |
| 5 6 1 7 | 2 5 2 1 | 16 35 | (-) 2362 | 0.014748 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (+) 2103 | 0.011643 |
| 6 6 2 7 | 5 1 1 1 | 33 31 | (-) 2103 | 0.012637 |
| 7 6 3 7 | 6 4 1 1 | 41 34 | (-) 2318 | -0.016655 |
| 1 6 5 7 | 6 4 1 1 | 48 34 | (-) 2325 | -0.020833 |
| 1 6 5 7 | 4 5 1 1 | 46 35 | (-) 2392 | -0.005365 |
| 1 6 5 7 | 11 5 1 1 | 53 35 | (-) 2399 | -0.006006 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (+) 2338 | 0.005330 |
| 2 6 6 7 | 6 4 1 1 | 61 34 | (-) 2338 | 0.006349 |
| 3 6 7 7 | 1 1 1 1 | 63 31 | (-) 2133 | -0.006006 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (+) 2345 | 0.005435 |
| 3 6 7 7 | 6 4 1 1 | 68 34 | (-) 2345 | 0.005633 |
| 5 3 2 1 | 1 1 1 1 | 15 1 | (-) 2568 | -0.005827 |
| 5 3 2 1 | 6 1 1 1 | 20 1 | (-) 2573 | -0.005245 |
| 1 3 6 1 | 5 1 1 1 | 43 1 | (-) 2596 | 0.005809 |
| 8 4 3 2 | 3 1 1 1 | 31 15 | (+) 3340 | 0.007098 |
| 8 2 2 1 | 3 1 1 1 | 17 1 | (-) 5486 | 0.005245 |
| 5 2 3 1 | 11 1 1 1 | 28 1 | (-) 5497 | -0.005827 |
| 4 2 6 1 | 2 1 1 1 | 40 1 | (-) 5509 | 0.005809 |
| 5 1 3 2 | 14 4 1 1 | 31 18 | (+) 6418 | 0.007098 |
| 8 1 1 1 | 2 13 2 1 | 5 13 | (-) 8834 | 0.009857 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9312 | 0.006045 |
| 7 1 2 1 | 1 13 1 1 | 7 13 | (-) 8836 | 0.006045 |
| 7 1 2 1 | 4 12 1 2 | 10 25 | (+) 9283 | -0.006418 |
| 7 1 2 1 | 4 12 1 2 | 10 25 | (-) 9283 | 0.007203 |
| 7 1 2 1 | 5 12 1 2 | 11 25 | (+) 9284 | 0.008117 |
| 7 1 2 1 | 5 12 1 2 | 11 25 | (-) 9284 | -0.010683 |
| 6 1 3 1 | 2 12 1 1 | 15 12 | (+) 8807 | -0.006418 |
| 6 1 3 1 | 2 12 1 1 | 15 12 | (-) 8807 | 0.007203 |
| 6 1 3 1 | 3 12 1 1 | 16 12 | (+) 8808 | 0.008117 |
| 6 1 3 1 | 3 12 1 1 | 16 12 | (-) 8808 | -0.010683 |
| 6 1 3 1 | 6 13 1 1 | 19 13 | (-) 8848 | -0.021425 |
| 6 1 3 1 | 7 13 1 1 | 20 13 | (-) 8849 | 0.006082 |
| 6 1 3 1 | 1 13 1 2 | 14 26 | (-) 9324 | -0.018882 |
| 6 1 3 1 | 2 13 1 2 | 15 26 | (+) 9325 | -0.007543 |
| 6 1 3 1 | 2 13 1 2 | 15 26 | (-) 9325 | 0.004996 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (+) 9296 | -0.014529 |
| 4 1 5 1 | 3 12 1 2 | 23 25 | (-) 9296 | 0.012656 |
| 4 1 5 1 | 1 13 1 2 | 21 26 | (+) 9331 | 0.006384 |
| 4 1 5 1 | 1 13 1 2 | 21 26 | (-) 9331 | -0.021425 |
| 4 1 5 1 | 2 13 1 2 | 22 26 | (-) 9332 | 0.006082 |
| 3 1 6 1 | 5 12 1 1 | 28 12 | (-) 8820 | 0.014116 |
| 3 1 6 1 | 3 13 1 1 | 26 13 | (-) 8855 | -0.018882 |
| 3 1 6 1 | 4 13 1 1 | 27 13 | (+) 8856 | -0.007543 |
| 3 1 6 1 | 4 13 1 1 | 27 13 | (-) 8856 | 0.004996 |
| 3 1 6 1 | 2 12 1 2 | 25 25 | (+) 9298 | -0.005406 |
| 3 1 6 1 | 7 12 1 2 | 30 25 | (-) 9303 | 0.014116 |
| 2 1 7 1 | 5 12 1 1 | 35 12 | (-) 8827 | 0.012656 |
| 2 1 7 1 | 7 12 1 2 | 37 25 | (-) 9310 | 0.009857 |
| 8 5 1 5 | 1 4 1 1 | 1 44 | (+) 9977 | -0.005435 |
| 4 5 5 5 | 3 8 1 1 | 23 48 | (+) 10147 | 0.004916 |
| 3 5 6 5 | 6 6 1 1 | 29 46 | (+) 10079 | -0.011643 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (+) 10011 | 0.016318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.004700
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 : -198.1094897693299970
Iter. 1: Coupled cluster CCSD energy : -198.1094806274758184
Iter. 2: Coupled cluster CCSD energy : -198.1134522347568634
Iter. 3: Coupled cluster CCSD energy : -198.1136840883919774
Iter. 4: Coupled cluster CCSD energy : -198.1136753096544965
Iter. 5: Coupled cluster CCSD energy : -198.1136861307462596
Iter. 6: Coupled cluster CCSD energy : -198.1136858743014670
Iter. 7: Coupled cluster CCSD energy : -198.1136857862643978
Iter. 8: Coupled cluster CCSD energy : -198.1136857553430275
Iter. 9: Coupled cluster CCSD energy : -198.1136857494002470
CCSD energy converged to within 0.10D-07 is -198.113685749400
Final 2-norm of the CC vector function: 1.74579679D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.6343914069
Total RSTAR energy: -198.1094897693
Total CCSD energy: -198.1136857494
+--------------------------------------------+
! 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 0.9246288021 25.1604295850
2 1.0425046977 28.3679958690
3 1.2860122109 34.9941723702
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.189056947318818
@@ 1 2 -197.071181051731458
@@ 1 3 -196.827673538475523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7874 %
Double Excitation Contribution : 2.2126 %
||T1||/||T2|| : 6.6479
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 | | -0.696932 |
| 7 7 | 1 1 | 62 | | 0.696932 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.047532 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.047532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3066 %
Double Excitation Contribution : 2.6934 %
||T1||/||T2|| : 6.0106
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 | | 0.665893 |
| 7 7 | 1 1 | 62 | | 0.665893 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.045616 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.064490 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.045616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.197288
Printed all double excitations greater than 0.032823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4499 %
Double Excitation Contribution : 3.5501 %
||T1||/||T2|| : 5.2123
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 | | 0.939885 |
| 1 1 | 2 2 | 15 | | 0.241483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.039763 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | 1499 | 0.047916 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | 1905 | 0.047916 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | 7658 | 0.039715 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | 8078 | 0.039715 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.039374 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.039374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196418
Printed all double excitations greater than 0.037683
--------------------------
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 0.8614939891 23.4424439320
2 0.8974530816 24.4209406147
3 1.2045666802 32.7779267416
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.252191760299127
@@ 1 2 -197.216232667768793
@@ 1 3 -196.909119069192769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4200 %
Double Excitation Contribution (+/-): 0.2801 % / 0.2999 %
||T1||/||T2|| : 13.0930
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 | | 0.688081 |
| 7 7 | 1 1 | 62 | | 0.688081 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.028832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2839 %
Double Excitation Contribution (+/-): 0.1726 % / 0.5435 %
||T1||/||T2|| : 11.7746
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 | | 0.699702 |
| 7 7 | 1 1 | 62 | | -0.699702 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.035740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0512 %
Double Excitation Contribution (+/-): 0.2541 % / 0.6946 %
||T1||/||T2|| : 10.2177
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 | | 0.921696 |
| 5 5 | 1 1 | 41 | | 0.274260 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.023900 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.023900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.199049
Printed all double excitations greater than 0.019481
*******************************************************************************
--------------------------
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 0.5755741565 15.6621695152
2 1.2475147058 33.9466019682
3 1.2944451902 35.2236454087
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.538111592852033
@@ 2 2 -196.866171043559660
@@ 2 3 -196.819240559222777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9386 %
Double Excitation Contribution : 3.0614 %
||T1||/||T2|| : 5.6271
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 | | 0.981322 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.037891 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.051031 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.077400 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.036988 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.060455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.034994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1959 %
Double Excitation Contribution : 2.8041 %
||T1||/||T2|| : 5.8874
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 | | 0.900613 |
| 5 6 | 3 1 | 40 | | -0.317113 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.054538 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.048087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3841 %
Double Excitation Contribution : 3.6159 %
||T1||/||T2|| : 5.1629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.960859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.056368 |
| 5 1 6 1 | 8 10 1 1 | 45 10 | 531 | 0.051728 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | 538 | 0.045815 |
| 2 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.038449 |
| 1 7 6 3 | 5 6 1 1 | 43 41 | 7873 | 0.038791 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.046935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196351
Printed all double excitations greater than 0.038031
*******************************************************************************
--------------------------
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 0.5541838584 15.0801098927
2 1.1919589839 32.4348538730
3 1.2778062608 34.7708771083
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.559501891042402
@@ 2 2 -196.921726765514393
@@ 2 3 -196.835879488610090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0680 %
Double Excitation Contribution (+/-): 0.2519 % / 0.6800 %
||T1||/||T2|| : 10.3102
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 | | 0.988573 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.036160 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.025296 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.030635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2783 %
Double Excitation Contribution (+/-): 0.1732 % / 0.5485 %
||T1||/||T2|| : 11.7287
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 | | 0.281729 |
| 2 1 | 1 2 | 8 | | 0.234050 |
| 5 6 | 2 1 | 39 | | 0.853294 |
| 5 6 | 3 1 | 40 | | -0.346585 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.018676 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.017155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9862 %
Double Excitation Contribution (+/-): 0.2278 % / 0.7860 %
||T1||/||T2|| : 9.8813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.928504 |
| 5 6 | 2 1 | 39 | | -0.231204 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 8 10 1 1 | 45 10 | (-) 531 | -0.025385 |
| 8 1 7 1 | 1 10 1 1 | 52 10 | (-) 538 | -0.022575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020137
*******************************************************************************
--------------------------
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 0.5755741565 15.6621695152
2 1.2475147058 33.9466019682
3 1.2944451902 35.2236454087
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.538111592852061
@@ 3 2 -196.866171043559660
@@ 3 3 -196.819240559222777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9386 %
Double Excitation Contribution : 3.0614 %
||T1||/||T2|| : 5.6271
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 | | 0.981322 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.051031 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.060455 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.077400 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.036988 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.037891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196915
Printed all double excitations greater than 0.034994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1959 %
Double Excitation Contribution : 2.8041 %
||T1||/||T2|| : 5.8874
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 | | 0.900613 |
| 5 7 | 3 1 | 43 | | -0.317113 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.054538 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.048087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.033491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3841 %
Double Excitation Contribution : 3.6159 %
||T1||/||T2|| : 5.1629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.960859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 10 1 1 | 4 10 | 490 | -0.056368 |
| 5 1 7 1 | 5 10 1 1 | 45 10 | 531 | 0.045815 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | 538 | 0.051728 |
| 3 7 5 3 | 5 6 1 1 | 36 41 | 7866 | 0.038791 |
| 1 7 7 3 | 2 6 1 1 | 43 41 | 7873 | 0.038449 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.046935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196351
Printed all double excitations greater than 0.038031
*******************************************************************************
--------------------------
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 0.5541838584 15.0801098927
2 1.1919589839 32.4348538730
3 1.2778062608 34.7708771083
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.559501891042402
@@ 3 2 -196.921726765514393
@@ 3 3 -196.835879488610118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0680 %
Double Excitation Contribution (+/-): 0.2519 % / 0.6800 %
||T1||/||T2|| : 10.3102
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 | | 0.988573 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.030635 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.036160 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.025296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2783 %
Double Excitation Contribution (+/-): 0.1732 % / 0.5485 %
||T1||/||T2|| : 11.7287
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 | | 0.281729 |
| 3 1 | 1 2 | 8 | | 0.234050 |
| 5 7 | 2 1 | 42 | | 0.853294 |
| 5 7 | 3 1 | 43 | | -0.346585 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.018676 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.017155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.016991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9862 %
Double Excitation Contribution (+/-): 0.2278 % / 0.7860 %
||T1||/||T2|| : 9.8813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.928504 |
| 5 7 | 2 1 | 42 | | -0.231204 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 5 10 1 1 | 45 10 | (-) 531 | -0.022575 |
| 5 1 7 1 | 12 10 1 1 | 52 10 | (-) 538 | -0.025385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198984
Printed all double excitations greater than 0.020137
*******************************************************************************
--------------------------
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 0.9203460738 25.0438906192
2 0.9246286663 25.1604258913
3 1.4134280985 38.4613350422
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.193339675639947
@@ 4 2 -197.189057083059936
@@ 4 3 -196.700257650870668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5140 %
Double Excitation Contribution : 2.4860 %
||T1||/||T2|| : 6.2630
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 | | 0.695249 |
| 7 6 | 1 1 | 24 | | -0.695249 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.042025 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.042025 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.042025 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.042025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2451 %
Double Excitation Contribution : 2.7549 %
||T1||/||T2|| : 5.9413
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 | | 0.694996 |
| 7 6 | 1 1 | 24 | | 0.694996 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.050803 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.044009 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.044009 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.050803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197226
Printed all double excitations greater than 0.033196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3759 %
Double Excitation Contribution : 12.6241 %
||T1||/||T2|| : 2.6309
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 | | 0.659023 |
| 3 2 | 1 1 | 7 | | 0.659023 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | 0.145403 |
| 6 1 3 5 | 2 3 1 1 | 15 45 | 9991 | -0.121915 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | -0.134085 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | -0.134085 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | 10481 | -0.121915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.186950
Printed all double excitations greater than 0.071061
*******************************************************************************
--------------------------
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 0.8974551321 24.4209964118
2 0.9207341756 25.0544514072
3 1.4055557216 38.2471167680
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.216230617262369
@@ 4 2 -197.192951573809239
@@ 4 3 -196.708130027834954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2839 %
Double Excitation Contribution (+/-): 0.1726 % / 0.5435 %
||T1||/||T2|| : 11.7750
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 | | 0.699702 |
| 7 6 | 1 1 | 24 | | 0.699702 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.019890 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.019890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1880 %
Double Excitation Contribution (+/-): 0.1789 % / 0.6331 %
||T1||/||T2|| : 11.0523
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 | | -0.701294 |
| 7 6 | 1 1 | 24 | | 0.701294 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.024289 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.024289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 38.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0400 %
Double Excitation Contribution (+/-): 0.2964 % / 1.6636 %
||T1||/||T2|| : 7.0725
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 | | 0.695833 |
| 3 2 | 1 1 | 7 | | 0.695833 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 2 3 1 1 | 15 45 | (-) 9991 | 0.055024 |
| 3 2 6 6 | 1 3 1 1 | 24 58 | (-) 10481 | 0.055024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198030
Printed all double excitations greater than 0.028000
*******************************************************************************
--------------------------
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 0.6477510602 17.6262029713
2 0.6873247703 18.7030584023
3 1.2006729320 32.6719724641
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.465934689207302
@@ 5 2 -197.426360979077629
@@ 5 3 -196.913012817365114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3541 %
Double Excitation Contribution : 2.6459 %
||T1||/||T2|| : 6.0659
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 | | -0.696736 |
| 3 7 | 1 1 | 63 | | 0.696736 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.042548 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.053024 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.042548 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.053024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197336
Printed all double excitations greater than 0.032532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1622 %
Double Excitation Contribution : 2.8378 %
||T1||/||T2|| : 5.8513
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 | | 0.695300 |
| 3 7 | 1 1 | 63 | | 0.695300 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.035258 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.042111 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.051847 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.042111 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.035258 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.051847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197142
Printed all double excitations greater than 0.033692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3121 %
Double Excitation Contribution : 3.6879 %
||T1||/||T2|| : 5.1104
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 | | 0.963722 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.049010 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.042905 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.057386 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.057386 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.046437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.196277
Printed all double excitations greater than 0.038408
*******************************************************************************
--------------------------
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 0.6025708883 16.3967879547
2 0.6316064752 17.1868864668
3 1.1622029943 31.6251522076
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.511114861121683
@@ 5 2 -197.482079274175874
@@ 5 3 -196.951482755108401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3144 %
Double Excitation Contribution (+/-): 0.2106 % / 0.4750 %
||T1||/||T2|| : 12.0360
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 | | 0.699413 |
| 3 7 | 1 1 | 63 | | 0.699413 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021127 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.021127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.016560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2322 %
Double Excitation Contribution (+/-): 0.1875 % / 0.5803 %
||T1||/||T2|| : 11.3685
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 | | 0.702744 |
| 3 7 | 1 1 | 63 | | -0.702744 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019012 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.021416 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.019012 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.021416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9614 %
Double Excitation Contribution (+/-): 0.3047 % / 0.7339 %
||T1||/||T2|| : 9.7614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 44 | | -0.203930 |
| 5 1 | 1 2 | 15 | | 0.952970 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.023941 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.028644 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.023941 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.028644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020382
*******************************************************************************
--------------------------
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 0.5986324681 16.2896180894
2 0.7392650415 20.1164250766
3 1.3527637505 36.8105741606
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.515053281324924
@@ 6 2 -197.374420707922866
@@ 6 3 -196.760921998885237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2712 %
Double Excitation Contribution : 2.7288 %
||T1||/||T2|| : 5.9705
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 | | 0.973850 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.033628 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.037275 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.066744 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.048131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.033038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9539 %
Double Excitation Contribution : 3.0461 %
||T1||/||T2|| : 5.6417
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 | | 0.970775 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.075784 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.056815 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.036235 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.036744 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.036022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196930
Printed all double excitations greater than 0.034906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6166 %
Double Excitation Contribution : 8.3834 %
||T1||/||T2|| : 3.3058
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 | | 0.947477 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.094600 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.166323 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | 4733 | 0.080675 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | 4740 | 0.063346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191433
Printed all double excitations greater than 0.057908
*******************************************************************************
--------------------------
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 0.5788799474 15.7521246612
2 0.7291976093 19.8424763103
3 1.3407355225 36.4832694271
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.534805801962449
@@ 6 2 -197.384488140148079
@@ 6 3 -196.772950226885399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1955 %
Double Excitation Contribution (+/-): 0.2153 % / 0.5892 %
||T1||/||T2|| : 11.1044
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 | | 0.989340 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.019406 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.029900 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.018645 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.024920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1058 %
Double Excitation Contribution (+/-): 0.2225 % / 0.6717 %
||T1||/||T2|| : 10.5274
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 | | 0.988268 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.033914 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.022553 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.029389 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.018966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5565 %
Double Excitation Contribution (+/-): 0.4588 % / 1.9847 %
||T1||/||T2|| : 6.3186
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 | | 0.969099 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.050473 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.077246 |
| 2 1 5 1 | 4 6 1 2 | 35 19 | (-) 4733 | -0.041104 |
| 1 1 6 1 | 4 6 1 2 | 42 19 | (-) 4740 | -0.032609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031264
*******************************************************************************
--------------------------
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 0.5986324681 16.2896180894
2 0.7392650415 20.1164250766
3 1.3527637505 36.8105741606
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.515053281324924
@@ 7 2 -197.374420707922866
@@ 7 3 -196.760921998885237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2712 %
Double Excitation Contribution : 2.7288 %
||T1||/||T2|| : 5.9705
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 | | 0.973850 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.037275 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.048131 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.033628 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.066744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.033038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9539 %
Double Excitation Contribution : 3.0461 %
||T1||/||T2|| : 5.6417
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 | | 0.970775 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.036235 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.036744 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.036022 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.056815 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.075784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196930
Printed all double excitations greater than 0.034906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6166 %
Double Excitation Contribution : 8.3834 %
||T1||/||T2|| : 3.3058
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 | | 0.947477 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.166323 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.094600 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | 6935 | 0.063346 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | 6942 | 0.080675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191433
Printed all double excitations greater than 0.057908
*******************************************************************************
--------------------------
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 0.5788799474 15.7521246612
2 0.7291976093 19.8424763103
3 1.3407355225 36.4832694271
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.534805801962449
@@ 7 2 -197.384488140148079
@@ 7 3 -196.772950226885371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1955 %
Double Excitation Contribution (+/-): 0.2153 % / 0.5892 %
||T1||/||T2|| : 11.1044
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 | | 0.989340 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.018645 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.019406 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.024920 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.029900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199194
Printed all double excitations greater than 0.017938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1058 %
Double Excitation Contribution (+/-): 0.2225 % / 0.6717 %
||T1||/||T2|| : 10.5274
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 | | 0.988268 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.022553 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.018966 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.029389 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.033914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5565 %
Double Excitation Contribution (+/-): 0.4588 % / 1.9847 %
||T1||/||T2|| : 6.3186
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 | | 0.969099 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.077246 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.050473 |
| 5 1 3 1 | 6 10 1 2 | 23 23 | (-) 6935 | -0.032609 |
| 5 1 3 1 | 13 10 1 2 | 30 23 | (-) 6942 | -0.041104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031264
*******************************************************************************
--------------------------
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 0.6477514755 17.6262142734
2 0.6516463736 17.7321998421
3 1.5097705645 41.0829469004
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.465934273864860
@@ 8 2 -197.462039375762060
@@ 8 3 -196.603915184868413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3542 %
Double Excitation Contribution : 2.6458 %
||T1||/||T2|| : 6.0660
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 | | 0.696737 |
| 3 6 | 1 1 | 24 | | 0.696735 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.046412 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.038716 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.038716 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.046411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197336
Printed all double excitations greater than 0.032532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4688 %
Double Excitation Contribution : 2.5312 %
||T1||/||T2|| : 6.2054
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 | | 0.697027 |
| 3 6 | 1 1 | 24 | | -0.697021 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.046084 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.036683 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.036683 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.046084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0231 %
Double Excitation Contribution : 99.9769 %
||T1||/||T2|| : 0.0152
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 | | -0.003782 |
| 2 7 | 2 1 | 32 | | -0.008722 |
| 2 7 | 3 1 | 33 | | 0.003868 |
| 3 6 | 1 1 | 24 | | -0.003781 |
| 3 6 | 2 1 | 25 | | -0.008722 |
| 3 6 | 3 1 | 26 | | 0.003868 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.660943 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.660961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.003043
Printed all double excitations greater than 0.199977
*******************************************************************************
--------------------------
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 0.6316065105 17.1868874268
2 0.6537445668 17.7892945818
3 1.4998699203 40.8135366665
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.482079238898422
@@ 8 2 -197.459941182622430
@@ 8 3 -196.613815829092317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2322 %
Double Excitation Contribution (+/-): 0.1875 % / 0.5803 %
||T1||/||T2|| : 11.3686
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 | | 0.702744 |
| 3 6 | 1 1 | 24 | | 0.702744 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021770 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.018657 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.018657 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.021770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1734 %
Double Excitation Contribution (+/-): 0.2023 % / 0.6243 %
||T1||/||T2|| : 10.9533
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 | | -0.703110 |
| 3 6 | 1 1 | 24 | | 0.703110 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.021874 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.019488 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.019488 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.021874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018184
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.8135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0349 %
Double Excitation Contribution (+/-): 0.1111 % / 99.8541 %
||T1||/||T2|| : 0.0187
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 | | 0.005031 |
| 2 7 | 2 1 | 32 | | 0.005792 |
| 3 6 | 1 1 | 24 | | 0.005031 |
| 3 6 | 2 1 | 25 | | 0.005792 |
| 6 3 | 1 1 | 14 | | -0.010476 |
| 7 2 | 1 1 | 7 | | -0.010476 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.683369 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.683369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.003735
Printed all double excitations greater than 0.199965
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 : -198.1136857494002470
Iter. 1: Coupled cluster CC3 energy : -198.1231817599217777
Iter. 2: Coupled cluster CC3 energy : -198.1230128148415019
Iter. 3: Coupled cluster CC3 energy : -198.1231017830374981
Iter. 4: Coupled cluster CC3 energy : -198.1231201452933703
Iter. 5: Coupled cluster CC3 energy : -198.1231178036058793
Iter. 6: Coupled cluster CC3 energy : -198.1231178282242524
Iter. 7: Coupled cluster CC3 energy : -198.1231178781661697
Iter. 8: Coupled cluster CC3 energy : -198.1231178709884659
CC3 energy converged to within 0.10D-07 is -198.123117870988
Final 2-norm of the CC vector function: 1.87688000D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -197.6343914069
Total RSTAR energy: -198.1136857494
Total CC3 energy: -198.1231178710
+--------------------------------------------+
! 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= 1.286012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9265663147 25.2131519845
2 1.0434366401 28.3933553115
3 1.2786276872 34.7932292584
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.196551556318497
@@ 1 2 -197.079681230926241
@@ 1 3 -196.844490183771256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3964 %
Double Excitation Contribution : 2.6036 %
||T1||/||T2|| : 6.1162
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 | | -0.695509 |
| 7 7 | 1 1 | 62 | | 0.695509 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.054241 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6295 %
Double Excitation Contribution : 3.3705 %
||T1||/||T2|| : 5.3544
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 | | 0.664141 |
| 7 7 | 1 1 | 62 | | 0.664141 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.053834 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.078579 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.196601
Printed all double excitations greater than 0.036718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3663 %
Double Excitation Contribution : 21.6337 %
||T1||/||T2|| : 1.9033
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 | | 0.852755 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.115674 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.115674 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.258568 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.258568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.177050
Printed all double excitations greater than 0.093024
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= 1.278628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926554 25.212816
2 1.043416 28.392802
3 1.278727 34.795922
Converged root to diff. -0.000099 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -196.844391235782695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3964 %
Double Excitation Contribution : 2.6036 %
||T1||/||T2|| : 6.1162
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 | | -0.695509 |
| 7 7 | 1 1 | 62 | | 0.695509 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.054241 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.054241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6296 %
Double Excitation Contribution : 3.3704 %
||T1||/||T2|| : 5.3544
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 | | 0.664142 |
| 7 7 | 1 1 | 62 | | 0.664142 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.053833 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.078579 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.196601
Printed all double excitations greater than 0.036718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6852 %
Double Excitation Contribution : 21.3148 %
||T1||/||T2|| : 1.9213
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 | | 0.854483 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 56 56 | 7615 | 0.114499 |
| 3 3 7 7 | 1 1 1 1 | 63 63 | 8035 | 0.114499 |
| 1 1 6 6 | 1 1 1 1 | 39 39 | 9214 | -0.256340 |
| 1 1 7 7 | 1 1 1 1 | 42 42 | 10822 | -0.256340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.177409
Printed all double excitations greater than 0.092336
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= 1.043416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926326 25.206613
2 1.043028 28.382248
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= 1.043028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926325 25.206598
2 1.043028 28.382223
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.080090334439205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4201 %
Double Excitation Contribution : 2.5799 %
||T1||/||T2|| : 6.1451
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 | | -0.695594 |
| 7 7 | 1 1 | 62 | | 0.695594 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.053788 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197403
Printed all double excitations greater than 0.032124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6752 %
Double Excitation Contribution : 3.3248 %
||T1||/||T2|| : 5.3923
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 | | 0.664396 |
| 7 7 | 1 1 | 62 | | 0.664396 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | 0.053260 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | 1946 | 0.077510 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.196647
Printed all double excitations greater than 0.036468
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926223 25.203810
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.926223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.926223 25.203807
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.196894995314523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4304 %
Double Excitation Contribution : 2.5696 %
||T1||/||T2|| : 6.1577
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 | | -0.695631 |
| 7 7 | 1 1 | 62 | | 0.695631 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 55 55 | 1540 | -0.053595 |
| 7 7 7 7 | 1 1 1 1 | 62 62 | 1953 | 0.053595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.032060
--------------------------
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= 1.204567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8649018921 23.5351776894
2 0.9000281625 24.4910121309
3 1.2061552653 32.8211543414
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.258215978906918
@@ 1 2 -197.223089708440568
@@ 1 3 -196.916962605672296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3149 %
Double Excitation Contribution (+/-): 0.3451 % / 0.3400 %
||T1||/||T2|| : 12.0398
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 | | 0.687862 |
| 7 7 | 1 1 | 62 | | 0.687862 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.033912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.016555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1481 %
Double Excitation Contribution (+/-): 0.2024 % / 0.6495 %
||T1||/||T2|| : 10.7881
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 | | 0.699204 |
| 7 7 | 1 1 | 62 | | -0.699204 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.041646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7898 %
Double Excitation Contribution (+/-): 0.3426 % / 0.8676 %
||T1||/||T2|| : 9.0350
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 | | 0.921693 |
| 5 5 | 1 1 | 41 | | 0.271230 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.028582 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.028582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022002
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= 1.206155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864905 23.535270
2 0.900032 24.491104
3 1.206159 32.821269
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 -196.916958407934885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3149 %
Double Excitation Contribution (+/-): 0.3451 % / 0.3400 %
||T1||/||T2|| : 12.0398
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 | | 0.687862 |
| 7 7 | 1 1 | 62 | | 0.687862 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.033912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.016555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1481 %
Double Excitation Contribution (+/-): 0.2024 % / 0.6495 %
||T1||/||T2|| : 10.7881
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 | | 0.699204 |
| 7 7 | 1 1 | 62 | | -0.699204 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.041646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7898 %
Double Excitation Contribution (+/-): 0.3426 % / 0.8676 %
||T1||/||T2|| : 9.0350
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 | | 0.921693 |
| 5 5 | 1 1 | 41 | | 0.271230 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | 0.028582 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | 0.028582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022002
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= 0.900032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864507 23.524437
2 0.899687 24.481737
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= 0.899687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864507 23.524420
2 0.899687 24.481720
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.223431170033535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3228 %
Double Excitation Contribution (+/-): 0.3396 % / 0.3376 %
||T1||/||T2|| : 12.1107
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 | | 0.687881 |
| 7 7 | 1 1 | 62 | | 0.687881 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.033451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1582 %
Double Excitation Contribution (+/-): 0.2004 % / 0.6414 %
||T1||/||T2|| : 10.8534
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 | | 0.699239 |
| 7 7 | 1 1 | 62 | | -0.699239 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.041137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018350
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.864507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.864468 23.523383
Converged root to diff. 0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.258649423759948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3236 %
Double Excitation Contribution (+/-): 0.3391 % / 0.3373 %
||T1||/||T2|| : 12.1178
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 | | 0.687883 |
| 7 7 | 1 1 | 62 | | 0.687883 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | 0.033418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016449
*******************************************************************************
--------------------------
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
3 1.29516992D+00 9.73218862D-05 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.57947120
2 1.24712855
3 1.29516992
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 9.732189D-05
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.294445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5794710172 15.7682084867
2 1.2471283349 33.9360882808
3 1.2948480886 35.2346088331
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.543646853821571
@@ 2 2 -196.875989536061269
@@ 2 3 -196.828269782362895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9945 %
Double Excitation Contribution : 4.0055 %
||T1||/||T2|| : 4.8955
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 | | 0.976414 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043625 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058694 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.094220 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.043533 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.076618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7125 %
Double Excitation Contribution : 4.2875 %
||T1||/||T2|| : 4.7248
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 | | 0.893432 |
| 5 6 | 3 1 | 40 | | -0.316848 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.060018 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.095080 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.043173 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.059063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3958 %
Double Excitation Contribution : 67.6042 %
||T1||/||T2|| : 0.6922
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 | | -0.144264 |
| 2 1 | 1 2 | 8 | | 0.541500 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.189577 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.424994 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.646470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.113835
Printed all double excitations greater than 0.164443
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= 1.294848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579472 15.768246
2 1.247128 33.936089
3 1.294833 35.234195
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.828285004400897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9945 %
Double Excitation Contribution : 4.0055 %
||T1||/||T2|| : 4.8955
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 | | 0.976414 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043625 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058694 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.094220 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.043533 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.076618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7123 %
Double Excitation Contribution : 4.2877 %
||T1||/||T2|| : 4.7247
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 | | 0.893433 |
| 5 6 | 3 1 | 40 | | -0.316848 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.060018 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.095083 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.043166 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.059073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3959 %
Double Excitation Contribution : 67.6041 %
||T1||/||T2|| : 0.6922
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 | | -0.144266 |
| 2 1 | 1 2 | 8 | | 0.541502 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.189576 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | 0.424995 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.646469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.113835
Printed all double excitations greater than 0.164443
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= 1.247128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579341 15.764674
2 1.247136 33.936301
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.875981721200930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0105 %
Double Excitation Contribution : 3.9895 %
||T1||/||T2|| : 4.9057
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 | | 0.976498 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.043532 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.058577 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.093929 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.043428 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.076328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195970
Printed all double excitations greater than 0.039947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7536 %
Double Excitation Contribution : 4.2464 %
||T1||/||T2|| : 4.7486
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 | | 0.893670 |
| 5 6 | 3 1 | 40 | | -0.316836 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | 2639 | 0.059993 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.093897 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.042838 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | 10680 | -0.058023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041214
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577976 15.727521
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.577976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577973 15.727442
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.545145004398421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1887 %
Double Excitation Contribution : 3.8113 %
||T1||/||T2|| : 5.0237
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 | | 0.977423 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 1 1 | 5 48 | 2543 | -0.042513 |
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.057268 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | 0.090657 |
| 5 5 6 5 | 10 7 1 1 | 47 47 | 2531 | 0.042288 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | 2578 | 0.073050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196152
Printed all double excitations greater than 0.039045
*******************************************************************************
--------------------------
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= 1.277806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5587343982 15.2039363807
2 1.1923582329 32.4457179921
3 1.2643353537 34.4043150791
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -197.564383472790809
@@ 2 2 -196.930759638060778
@@ 2 3 -196.858782517313443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7652 %
Double Excitation Contribution (+/-): 0.3378 % / 0.8969 %
||T1||/||T2|| : 8.9436
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 | | 0.986908 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.044466 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.032838 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.038584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9384 %
Double Excitation Contribution (+/-): 0.2246 % / 0.8370 %
||T1||/||T2|| : 9.6541
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 | | 0.289354 |
| 2 1 | 1 2 | 8 | | 0.228551 |
| 5 6 | 2 1 | 39 | | 0.848956 |
| 5 6 | 3 1 | 40 | | -0.349850 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.020871 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.030755 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.037119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6817 %
Double Excitation Contribution (+/-): 62.1071 % / 34.2112 %
||T1||/||T2|| : 0.1955
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 | | 0.113662 |
| 2 1 | 1 2 | 8 | | -0.145390 |
| 5 6 | 2 1 | 39 | | -0.040545 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.426748 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.776408 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.232363 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.287614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.038376
Printed all double excitations greater than 0.196284
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= 1.264335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558698 15.202934
2 1.192345 32.445350
3 1.265049 34.423737
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= 1.265049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558701 15.203033
2 1.192345 32.445371
3 1.265012 34.422739
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -196.858105446088615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7667 %
Double Excitation Contribution (+/-): 0.3374 % / 0.8959 %
||T1||/||T2|| : 8.9488
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 | | 0.986917 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.044431 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.032801 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.038548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9392 %
Double Excitation Contribution (+/-): 0.2246 % / 0.8362 %
||T1||/||T2|| : 9.6577
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 | | 0.289336 |
| 2 1 | 1 2 | 8 | | 0.228701 |
| 5 6 | 2 1 | 39 | | 0.848932 |
| 5 6 | 3 1 | 40 | | -0.349833 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.020872 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.030671 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.037083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8537 %
Double Excitation Contribution (+/-): 61.7829 % / 34.3634 %
||T1||/||T2|| : 0.2002
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 | | 0.115503 |
| 2 1 | 1 2 | 8 | | -0.149804 |
| 5 6 | 2 1 | 39 | | -0.040150 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.427945 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (+) 8355 | 0.774353 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.232701 |
| 3 3 6 5 | 3 4 1 1 | 26 35 | (-) 10680 | -0.288174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.039262
Printed all double excitations greater than 0.196108
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= 1.192345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558492 15.197349
2 1.192358 32.445715
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -196.930759761784827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7745 %
Double Excitation Contribution (+/-): 0.3351 % / 0.8904 %
||T1||/||T2|| : 8.9777
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 | | 0.986960 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.044212 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.032587 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.038332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9571 %
Double Excitation Contribution (+/-): 0.2223 % / 0.8206 %
||T1||/||T2|| : 9.7408
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 | | 0.288873 |
| 2 1 | 1 2 | 8 | | 0.228895 |
| 5 6 | 2 1 | 39 | | 0.849190 |
| 5 6 | 3 1 | 40 | | -0.349714 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 10 9 1 1 | 47 49 | (-) 2639 | -0.020833 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | (-) 8348 | 0.029676 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | (-) 8355 | 0.036113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020425
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557142 15.160610
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.557142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557138 15.160490
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -197.565980097161884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8283 %
Double Excitation Contribution (+/-): 0.3197 % / 0.8520 %
||T1||/||T2|| : 9.1840
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 | | 0.987259 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | (-) 2571 | -0.042699 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (+) 2578 | 0.031127 |
| 5 5 6 5 | 3 8 1 1 | 40 48 | (-) 2578 | -0.036857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021649
*******************************************************************************
--------------------------
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
3 1.29516992D+00 9.73218862D-05 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.57947120
2 1.24712855
3 1.29516992
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 9.732189D-05
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.294445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5794710171 15.7682084858
2 1.2471283349 33.9360882797
3 1.2948480886 35.2346088334
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.543646853854710
@@ 3 2 -196.875989536101940
@@ 3 3 -196.828269782353971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9945 %
Double Excitation Contribution : 4.0055 %
||T1||/||T2|| : 4.8955
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 | | 0.976414 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058694 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.076618 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.094220 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.043533 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7125 %
Double Excitation Contribution : 4.2875 %
||T1||/||T2|| : 4.7248
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 | | 0.893432 |
| 5 7 | 3 1 | 43 | | -0.316848 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.060018 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.043173 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.095080 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.059063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3959 %
Double Excitation Contribution : 67.6041 %
||T1||/||T2|| : 0.6922
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 | | -0.144263 |
| 3 1 | 1 2 | 8 | | 0.541500 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.424994 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.189577 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.646470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.113835
Printed all double excitations greater than 0.164443
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= 1.294848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579472 15.768246
2 1.247128 33.936089
3 1.294833 35.234195
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.828285004385862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9945 %
Double Excitation Contribution : 4.0055 %
||T1||/||T2|| : 4.8955
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 | | 0.976414 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058694 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.076618 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.094220 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.043533 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7123 %
Double Excitation Contribution : 4.2877 %
||T1||/||T2|| : 4.7247
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 | | 0.893433 |
| 5 7 | 3 1 | 43 | | -0.316848 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.060018 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.043166 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.095083 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.059073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3960 %
Double Excitation Contribution : 67.6040 %
||T1||/||T2|| : 0.6922
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 | | -0.144266 |
| 3 1 | 1 2 | 8 | | 0.541502 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | 0.424995 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.189576 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.646469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.113835
Printed all double excitations greater than 0.164443
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= 1.247128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579341 15.764674
2 1.247136 33.936301
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.875981721173190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0105 %
Double Excitation Contribution : 3.9895 %
||T1||/||T2|| : 4.9057
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 | | 0.976498 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.058577 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.076328 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.093929 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.043428 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.043532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195970
Printed all double excitations greater than 0.039947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7536 %
Double Excitation Contribution : 4.2464 %
||T1||/||T2|| : 4.7486
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 | | 0.893670 |
| 5 7 | 3 1 | 43 | | -0.316836 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 13 1 1 | 42 53 | 2850 | 0.059993 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.042838 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.093897 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | 11055 | -0.058023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041214
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577976 15.727521
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.577976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.577973 15.727442
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.545145004398364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1887 %
Double Excitation Contribution : 3.8113 %
||T1||/||T2|| : 5.0237
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 | | 0.977423 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.057268 |
| 1 5 3 5 | 4 12 1 1 | 21 52 | 2775 | 0.073050 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | 0.090657 |
| 7 5 5 5 | 5 11 1 1 | 35 51 | 2735 | 0.042288 |
| 5 5 7 5 | 14 11 1 1 | 54 51 | 2754 | -0.042513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196152
Printed all double excitations greater than 0.039045
*******************************************************************************
--------------------------
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= 1.277806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5587343982 15.2039363807
2 1.1923582329 32.4457179921
3 1.2643353537 34.4043150791
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -197.564383472790809
@@ 3 2 -196.930759638060749
@@ 3 3 -196.858782517313415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7652 %
Double Excitation Contribution (+/-): 0.3378 % / 0.8969 %
||T1||/||T2|| : 8.9436
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 | | 0.986908 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.038584 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.044466 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.032838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9384 %
Double Excitation Contribution (+/-): 0.2246 % / 0.8370 %
||T1||/||T2|| : 9.6541
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 | | 0.289354 |
| 3 1 | 1 2 | 8 | | 0.228551 |
| 5 7 | 2 1 | 42 | | 0.848956 |
| 5 7 | 3 1 | 43 | | -0.349850 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.020871 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.037119 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.030755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6817 %
Double Excitation Contribution (+/-): 62.1071 % / 34.2112 %
||T1||/||T2|| : 0.1955
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 | | 0.113662 |
| 3 1 | 1 2 | 8 | | -0.145390 |
| 5 7 | 2 1 | 42 | | -0.040545 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.232363 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.426748 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.776408 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.287614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.038376
Printed all double excitations greater than 0.196284
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= 1.264335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558698 15.202934
2 1.192345 32.445350
3 1.265049 34.423737
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= 1.265049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558701 15.203033
2 1.192345 32.445371
3 1.265012 34.422739
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -196.858105446088615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7667 %
Double Excitation Contribution (+/-): 0.3374 % / 0.8959 %
||T1||/||T2|| : 8.9488
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 | | 0.986917 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.038548 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.044431 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.032801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9392 %
Double Excitation Contribution (+/-): 0.2246 % / 0.8362 %
||T1||/||T2|| : 9.6577
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 | | 0.289336 |
| 3 1 | 1 2 | 8 | | 0.228701 |
| 5 7 | 2 1 | 42 | | 0.848932 |
| 5 7 | 3 1 | 43 | | -0.349833 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.020872 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.037083 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.030671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8537 %
Double Excitation Contribution (+/-): 61.7829 % / 34.3634 %
||T1||/||T2|| : 0.2002
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 | | 0.115503 |
| 3 1 | 1 2 | 8 | | -0.149804 |
| 5 7 | 2 1 | 42 | | -0.040150 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.232701 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.427945 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (+) 11055 | -0.774353 |
| 2 1 7 6 | 1 7 1 1 | 31 45 | (-) 11055 | -0.288174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.039262
Printed all double excitations greater than 0.196108
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= 1.192345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.558492 15.197349
2 1.192358 32.445715
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -196.930759761784827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7745 %
Double Excitation Contribution (+/-): 0.3351 % / 0.8904 %
||T1||/||T2|| : 8.9777
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 | | 0.986960 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.038332 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.044212 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.032587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9571 %
Double Excitation Contribution (+/-): 0.2223 % / 0.8206 %
||T1||/||T2|| : 9.7408
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 | | 0.288873 |
| 3 1 | 1 2 | 8 | | 0.228895 |
| 5 7 | 2 1 | 42 | | 0.849190 |
| 5 7 | 3 1 | 43 | | -0.349714 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 2 13 1 1 | 42 53 | (-) 2850 | -0.020833 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | (-) 8555 | 0.036113 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | (-) 8562 | 0.029676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020425
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.558492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557142 15.160610
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.557142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.557138 15.160490
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -197.565980097161884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8283 %
Double Excitation Contribution (+/-): 0.3197 % / 0.8520 %
||T1||/||T2|| : 9.1840
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 | | 0.987259 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 4 12 1 1 | 21 52 | (-) 2775 | -0.036857 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | (-) 2782 | -0.042699 |
| 7 5 6 6 | 7 8 1 1 | 30 45 | (+) 5330 | -0.031127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021649
*******************************************************************************
--------------------------
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= 1.413428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9228083884 25.1108936101
2 0.9267125868 25.2171322511
3 1.2599908822 34.2860959973
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.200309482546544
@@ 4 2 -197.196405284208709
@@ 4 3 -196.863126988763042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0081 %
Double Excitation Contribution : 2.9919 %
||T1||/||T2|| : 5.6942
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 | | 0.693417 |
| 7 6 | 1 1 | 24 | | -0.693417 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.048893 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048893 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.048893 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.048893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6860 %
Double Excitation Contribution : 3.3140 %
||T1||/||T2|| : 5.4014
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 | | 0.692968 |
| 7 6 | 1 1 | 24 | | 0.692968 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.057782 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.050857 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.050857 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.057782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8044 %
Double Excitation Contribution : 99.1956 %
||T1||/||T2|| : 0.0901
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 | | -0.063276 |
| 3 2 | 1 1 | 7 | | -0.063276 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.868908 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.314639 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.314639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.017937
Printed all double excitations greater than 0.199194
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= 1.259991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922611 25.105521
2 0.926539 25.212400
3 1.268411 34.515220
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= 1.268411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922623 25.105857
2 0.926550 25.212702
3 1.267970 34.503221
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= 1.267970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922623 25.105839
2 0.926549 25.212686
3 1.267993 34.503852
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.855124593057553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0293 %
Double Excitation Contribution : 2.9707 %
||T1||/||T2|| : 5.7151
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 | | 0.693493 |
| 7 6 | 1 1 | 24 | | -0.693493 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.048577 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.048577 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.048577 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.048577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.034472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7099 %
Double Excitation Contribution : 3.2901 %
||T1||/||T2|| : 5.4216
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 | | 0.693053 |
| 7 6 | 1 1 | 24 | | 0.693053 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.057459 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.050546 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.050546 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.057459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196682
Printed all double excitations greater than 0.036277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9015 %
Double Excitation Contribution : 99.0985 %
||T1||/||T2|| : 0.0954
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 | | -0.066983 |
| 3 2 | 1 1 | 7 | | -0.066983 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | 7685 | -0.867372 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | 9998 | 0.316172 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | 10474 | 0.316172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.018989
Printed all double excitations greater than 0.199096
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= 0.926549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922255 25.095829
2 0.926225 25.203867
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= 0.926225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922254 25.095819
2 0.926225 25.203858
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 -197.196893119082773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0693 %
Double Excitation Contribution : 2.9307 %
||T1||/||T2|| : 5.7552
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 | | 0.693636 |
| 7 6 | 1 1 | 24 | | -0.693636 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.047984 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.047984 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.047984 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.047984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7553 %
Double Excitation Contribution : 3.2447 %
||T1||/||T2|| : 5.4607
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 | | 0.693216 |
| 7 6 | 1 1 | 24 | | 0.693216 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | 0.056845 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | 0.049956 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.049956 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.056845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036026
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.922254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922250 25.095691
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.200868174758710
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0693 %
Double Excitation Contribution : 2.9307 %
||T1||/||T2|| : 5.7552
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 | | 0.693636 |
| 7 6 | 1 1 | 24 | | -0.693636 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | 4535 | -0.047984 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | 4542 | -0.047984 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | 5011 | 0.047984 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | 5018 | 0.047984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034238
*******************************************************************************
--------------------------
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= 1.405556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9002989026 24.4983793414
2 0.9233100788 25.1245452986
3 1.2116267861 32.9700419963
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.222818968426623
@@ 4 2 -197.199807792207906
@@ 4 3 -196.911491084866157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1404 %
Double Excitation Contribution (+/-): 0.2039 % / 0.6557 %
||T1||/||T2|| : 10.7392
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 | | 0.699179 |
| 7 6 | 1 1 | 24 | | 0.699179 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023320 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018721 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018721 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0191 %
Double Excitation Contribution (+/-): 0.2131 % / 0.7678 %
||T1||/||T2|| : 10.0474
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 | | -0.700688 |
| 7 6 | 1 1 | 24 | | 0.700688 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.027914 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.027914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2997 %
Double Excitation Contribution (+/-): 0.2765 % / 99.4238 %
||T1||/||T2|| : 0.0548
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 | | 0.038273 |
| 3 2 | 1 1 | 7 | | -0.038273 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.880396 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.306111 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.306111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.010949
Printed all double excitations greater than 0.199700
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= 1.211627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900033 24.491140
2 0.923070 25.118020
3 1.222843 33.275242
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= 1.222843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900057 24.491796
2 0.923087 25.118485
3 1.222231 33.258609
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= 1.222231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.900056 24.491760
2 0.923086 25.118449
3 1.222265 33.259517
Converged root to diff. -0.000033 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -196.900853091508367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1477 %
Double Excitation Contribution (+/-): 0.2024 % / 0.6498 %
||T1||/||T2|| : 10.7858
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 | | 0.699205 |
| 7 6 | 1 1 | 24 | | 0.699205 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.023126 |
| 6 5 7 5 | 5 4 1 1 | 35 44 | (-) 4542 | -0.018545 |
| 8 6 5 6 | 3 3 1 1 | 23 57 | (-) 5011 | -0.018545 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.023126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0276 %
Double Excitation Contribution (+/-): 0.2115 % / 0.7609 %
||T1||/||T2|| : 10.0916
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 | | -0.700718 |
| 7 6 | 1 1 | 24 | | 0.700718 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.027717 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.027717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3358 %
Double Excitation Contribution (+/-): 0.2846 % / 99.3795 %
||T1||/||T2|| : 0.0580
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 | | 0.040612 |
| 3 2 | 1 1 | 7 | | -0.040612 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 39 42 | (-) 7685 | -0.879586 |
| 4 1 5 5 | 2 3 1 1 | 22 45 | (-) 9998 | -0.307862 |
| 6 2 3 6 | 4 3 1 1 | 17 58 | (-) 10474 | 0.307862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.011590
Printed all double excitations greater than 0.199664
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= 0.923086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.899710 24.482363
2 0.922782 25.110164
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= 0.922782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.899710 24.482348
2 0.922781 25.110149
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 -197.200336861160650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1575 %
Double Excitation Contribution (+/-): 0.2005 % / 0.6420 %
||T1||/||T2|| : 10.8488
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 | | 0.699237 |
| 7 6 | 1 1 | 24 | | 0.699237 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.022861 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.022861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0399 %
Double Excitation Contribution (+/-): 0.2092 % / 0.7509 %
||T1||/||T2|| : 10.1563
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 | | -0.700759 |
| 7 6 | 1 1 | 24 | | 0.700759 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.027428 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | 0.027428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019597
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.899710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.899688 24.481769
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 -197.223429380340207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.4818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1582 %
Double Excitation Contribution (+/-): 0.2003 % / 0.6415 %
||T1||/||T2|| : 10.8531
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 | | 0.699239 |
| 7 6 | 1 1 | 24 | | 0.699239 |
+-----------------------------------------------------------------------------+
| 7 5 6 5 | 5 4 1 1 | 28 44 | (-) 4535 | -0.022848 |
| 7 6 6 6 | 7 3 1 1 | 30 57 | (-) 5018 | -0.022848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018350
*******************************************************************************
--------------------------
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= 1.200673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6504468560 17.6995593063
2 0.6898199576 18.7709559017
3 1.2021079552 32.7110214313
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.472671015007279
@@ 5 2 -197.433297913396899
@@ 5 3 -196.921009915768849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7820 %
Double Excitation Contribution : 3.2180 %
||T1||/||T2|| : 5.4841
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 | | -0.694666 |
| 3 7 | 1 1 | 63 | | 0.694666 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.039337 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046946 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.060814 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046946 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039337 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.060814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.035877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5078 %
Double Excitation Contribution : 3.4922 %
||T1||/||T2|| : 5.2569
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 | | 0.692986 |
| 3 7 | 1 1 | 63 | | 0.692986 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.042335 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.046872 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.060036 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046872 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.042335 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.060036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3107 %
Double Excitation Contribution : 5.6893 %
||T1||/||T2|| : 4.0715
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 | | 0.953163 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.056020 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.071224 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.071224 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.049580 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.080321 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.080321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194227
Printed all double excitations greater than 0.047704
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= 1.202108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650450 17.699637
2 0.689823 18.771049
3 1.202109 32.711056
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.921008654564616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7820 %
Double Excitation Contribution : 3.2180 %
||T1||/||T2|| : 5.4841
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 | | -0.694666 |
| 3 7 | 1 1 | 63 | | 0.694666 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.039337 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046946 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.060814 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046946 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.039337 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.060814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.196756
Printed all double excitations greater than 0.035877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5078 %
Double Excitation Contribution : 3.4922 %
||T1||/||T2|| : 5.2569
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 | | 0.692986 |
| 3 7 | 1 1 | 63 | | 0.692986 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.042335 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.046872 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.060036 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046872 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.042335 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.060036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3101 %
Double Excitation Contribution : 5.6899 %
||T1||/||T2|| : 4.0713
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 | | 0.953159 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.056019 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | 0.071231 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.071231 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | 966 | -0.049581 |
| 2 5 5 6 | 7 2 1 1 | 38 39 | 6782 | -0.080326 |
| 4 5 6 7 | 3 2 1 1 | 41 42 | 9863 | -0.080326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194227
Printed all double excitations greater than 0.047707
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= 0.689823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649739 17.680288
2 0.688982 18.748148
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= 0.688982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649737 17.680255
2 0.688980 18.748109
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 -197.434137511281307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8576 %
Double Excitation Contribution : 3.1424 %
||T1||/||T2|| : 5.5519
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 | | -0.694939 |
| 3 7 | 1 1 | 63 | | 0.694939 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.038236 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046396 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.059728 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046396 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.038236 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.059728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5966 %
Double Excitation Contribution : 3.4034 %
||T1||/||T2|| : 5.3275
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 | | 0.693306 |
| 3 7 | 1 1 | 63 | | 0.693306 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | 0.041227 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.046254 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | 0.058868 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046254 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.041227 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.058868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196567
Printed all double excitations greater than 0.036897
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649697 17.679155
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.473420875233160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8624 %
Double Excitation Contribution : 3.1376 %
||T1||/||T2|| : 5.5562
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 | | -0.694957 |
| 3 7 | 1 1 | 63 | | 0.694957 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | 3802 | -0.038176 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | 0.046359 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | 3795 | -0.059666 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.046359 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | 4271 | 0.038176 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | 4278 | 0.059666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035426
*******************************************************************************
--------------------------
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= 1.162203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6063663648 16.5000681247
2 0.6348102400 17.2740653419
3 1.1646007651 31.6903988701
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -197.516751506184278
@@ 5 2 -197.488307630958019
@@ 5 3 -196.958517105897840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.2579 % / 0.5817 %
||T1||/||T2|| : 10.8677
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 | | 0.698889 |
| 3 7 | 1 1 | 63 | | 0.698889 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019428 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024897 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019428 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0589 %
Double Excitation Contribution (+/-): 0.2296 % / 0.7115 %
||T1||/||T2|| : 10.2598
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 | | 0.702111 |
| 3 7 | 1 1 | 63 | | -0.702111 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.022438 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025361 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.022438 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5911 %
Double Excitation Contribution (+/-): 0.4135 % / 0.9954 %
||T1||/||T2|| : 8.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 44 | | -0.202507 |
| 5 1 | 1 2 | 15 | | 0.951504 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.029980 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.035179 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.029980 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.035179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023739
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= 1.164601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606374 16.500263
2 0.634817 17.274260
3 1.164610 31.690639
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -196.958508294875912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1604 %
Double Excitation Contribution (+/-): 0.2579 % / 0.5817 %
||T1||/||T2|| : 10.8677
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 | | 0.698889 |
| 3 7 | 1 1 | 63 | | 0.698889 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.019428 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024897 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.019428 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0589 %
Double Excitation Contribution (+/-): 0.2296 % / 0.7115 %
||T1||/||T2|| : 10.2598
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 | | 0.702111 |
| 3 7 | 1 1 | 63 | | -0.702111 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.022438 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.025361 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.022438 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.025361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5911 %
Double Excitation Contribution (+/-): 0.4135 % / 0.9954 %
||T1||/||T2|| : 8.3653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 44 | | -0.202507 |
| 5 1 | 1 2 | 15 | | 0.951504 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.029980 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.035179 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.029980 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.035179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023739
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= 0.634817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605514 16.476876
2 0.634025 17.252700
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= 0.634025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605512 16.476830
2 0.634023 17.252654
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -197.489094492313257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1816 %
Double Excitation Contribution (+/-): 0.2512 % / 0.5672 %
||T1||/||T2|| : 11.0087
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 | | 0.698962 |
| 3 7 | 1 1 | 63 | | 0.698962 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.018912 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024354 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.018912 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0826 %
Double Excitation Contribution (+/-): 0.2238 % / 0.6936 %
||T1||/||T2|| : 10.3922
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 | | 0.702195 |
| 3 7 | 1 1 | 63 | | -0.702195 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.021923 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024792 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | 0.021923 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | 0.024792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019157
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605479 16.475909
Converged root to diff. 0.000034 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -197.517639345459401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1826 %
Double Excitation Contribution (+/-): 0.2509 % / 0.5666 %
||T1||/||T2|| : 11.0151
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 | | 0.698965 |
| 3 7 | 1 1 | 63 | | 0.698965 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 56 | (-) 3802 | -0.018892 |
| 3 6 7 6 | 7 1 1 1 | 69 55 | (-) 3795 | -0.024331 |
| 2 7 6 7 | 7 1 1 1 | 62 62 | (-) 4271 | -0.018892 |
| 3 7 7 7 | 7 1 1 1 | 69 62 | (-) 4278 | -0.024331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018083
*******************************************************************************
--------------------------
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= 1.352764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6013594526 16.3638231123
2 0.7421172982 20.1940389295
3 1.2940187405 35.2120411223
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.521758418413299
@@ 6 2 -197.381000572813235
@@ 6 3 -196.829099130501191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6211 %
Double Excitation Contribution : 3.3789 %
||T1||/||T2|| : 5.3475
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 | | 0.970955 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.038640 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.041671 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.079263 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.059204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1020 %
Double Excitation Contribution : 3.8980 %
||T1||/||T2|| : 4.9653
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 | | 0.966954 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.089822 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.069858 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.041542 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041655 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8024 %
Double Excitation Contribution : 90.1976 %
||T1||/||T2|| : 0.3297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | -0.073317 |
| 5 2 | 1 1 | 15 | | -0.299850 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.654185 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.617940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.062618
Printed all double excitations greater than 0.189945
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= 1.294019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601243 16.360647
2 0.742001 20.190885
3 1.297478 35.306166
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= 1.297478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601251 16.360863
2 0.742010 20.191107
3 1.297285 35.300928
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= 1.297285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601250 16.360851
2 0.742009 20.191095
3 1.297296 35.301213
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.825822127774842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6327 %
Double Excitation Contribution : 3.3673 %
||T1||/||T2|| : 5.3570
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 | | 0.971006 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.038550 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.041589 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.079023 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.058978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1187 %
Double Excitation Contribution : 3.8813 %
||T1||/||T2|| : 4.9764
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 | | 0.967028 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.089552 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.069588 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.041448 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.041561 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196080
Printed all double excitations greater than 0.039402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5391 %
Double Excitation Contribution : 88.4609 %
||T1||/||T2|| : 0.3612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | -0.076034 |
| 5 2 | 1 1 | 15 | | -0.326293 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | 0.655206 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | 10679 | 0.599885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.067938
Printed all double excitations greater than 0.188107
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= 0.742009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600395 16.337583
2 0.741149 20.167702
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= 0.741149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600394 16.337546
2 0.741148 20.167663
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 -197.381969880253735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7247 %
Double Excitation Contribution : 3.2753 %
||T1||/||T2|| : 5.4343
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 | | 0.971398 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.037852 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.040984 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.077094 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.057166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196697
Printed all double excitations greater than 0.036196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2483 %
Double Excitation Contribution : 3.7517 %
||T1||/||T2|| : 5.0650
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 | | 0.967598 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | 6433 | 0.087398 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | 6440 | 0.067475 |
| 5 5 2 5 | 7 10 1 1 | 21 50 | 6393 | 0.040730 |
| 2 5 5 5 | 2 10 1 1 | 33 50 | 6405 | -0.040859 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | 6419 | -0.040120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196212
Printed all double excitations greater than 0.038739
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600229 16.333056
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600229 16.333050
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 -197.522889318272973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7437 %
Double Excitation Contribution : 3.2563 %
||T1||/||T2|| : 5.4506
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 | | 0.971490 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 6 9 1 1 | 6 49 | 6324 | -0.037702 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.040845 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | 0.076710 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | 6372 | 0.056809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036091
*******************************************************************************
--------------------------
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= 1.340736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5821640524 15.8414897034
2 0.7328406120 19.9416074591
3 1.2752544307 34.7014382801
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -197.540953818578259
@@ 6 2 -197.390277258941381
@@ 6 3 -196.847863440257584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9972 %
Double Excitation Contribution (+/-): 0.2678 % / 0.7350 %
||T1||/||T2|| : 9.9356
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 | | 0.988440 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.022102 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.035772 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023436 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.030433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8454 %
Double Excitation Contribution (+/-): 0.2890 % / 0.8656 %
||T1||/||T2|| : 9.2528
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 | | 0.987147 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.040720 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.028478 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.035927 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9791 %
Double Excitation Contribution (+/-): 9.0075 % / 89.0134 %
||T1||/||T2|| : 0.1421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | 0.060309 |
| 5 2 | 1 1 | 15 | | -0.124432 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.315962 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.373136 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.291756 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.768514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.028136
Printed all double excitations greater than 0.198011
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= 1.275254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582027 15.837762
2 0.732697 19.937698
3 1.279531 34.817820
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= 1.279531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582041 15.838152
2 0.732713 19.938144
3 1.279257 34.810357
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= 1.279257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582040 15.838127
2 0.732712 19.938115
3 1.279274 34.810825
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -196.843843534330745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0012 %
Double Excitation Contribution (+/-): 0.2668 % / 0.7321 %
||T1||/||T2|| : 9.9557
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 | | 0.988457 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.022048 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.035647 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.023319 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.030309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8512 %
Double Excitation Contribution (+/-): 0.2875 % / 0.8613 %
||T1||/||T2|| : 9.2763
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 | | 0.987171 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.040569 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.028335 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.035779 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5578 %
Double Excitation Contribution (+/-): 9.0433 % / 88.3989 %
||T1||/||T2|| : 0.1620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 32 | | 0.062407 |
| 5 2 | 1 1 | 15 | | -0.145066 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.303902 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | 0.381966 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (+) 10679 | 0.292237 |
| 3 7 6 5 | 2 5 1 1 | 25 35 | (-) 10679 | 0.764964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.031986
Printed all double excitations greater than 0.197426
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= 0.732712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581139 15.813608
2 0.731766 19.912365
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= 0.731766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581137 15.813546
2 0.731763 19.912294
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -197.391354518678241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0288 %
Double Excitation Contribution (+/-): 0.2595 % / 0.7117 %
||T1||/||T2|| : 10.0976
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 | | 0.988572 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.021682 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.034753 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.022513 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.029447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8907 %
Double Excitation Contribution (+/-): 0.2772 % / 0.8321 %
||T1||/||T2|| : 9.4419
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 | | 0.987330 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 7 11 1 1 | 7 51 | (-) 6433 | -0.039525 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (+) 6440 | 0.027357 |
| 6 5 1 5 | 7 11 2 1 | 14 51 | (-) 6440 | -0.034764 |
| 1 5 6 5 | 9 10 1 1 | 47 50 | (-) 6419 | 0.021384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021064
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580950 15.808448
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580949 15.808437
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 -197.542168492533335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0350 %
Double Excitation Contribution (+/-): 0.2579 % / 0.7071 %
||T1||/||T2|| : 10.1305
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 | | 0.988601 |
+-----------------------------------------------------------------------------+
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.021597 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | (-) 6365 | -0.034555 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (+) 6372 | 0.022339 |
| 4 5 7 5 | 3 9 1 1 | 54 49 | (-) 6372 | -0.029257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019647
*******************************************************************************
--------------------------
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= 1.352764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6013594526 16.3638231123
2 0.7421172982 20.1940389295
3 1.2940187405 35.2120411223
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.521758418413270
@@ 7 2 -197.381000572813235
@@ 7 3 -196.829099130501191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6211 %
Double Excitation Contribution : 3.3789 %
||T1||/||T2|| : 5.3475
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 | | 0.970955 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.041671 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.059204 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.038640 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.079263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1020 %
Double Excitation Contribution : 3.8980 %
||T1||/||T2|| : 4.9653
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 | | 0.966954 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.041542 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041655 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040903 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.069858 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.089822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8024 %
Double Excitation Contribution : 90.1976 %
||T1||/||T2|| : 0.3297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | -0.073317 |
| 5 3 | 1 1 | 18 | | -0.299850 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.654185 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.617940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.062618
Printed all double excitations greater than 0.189945
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= 1.294019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601243 16.360647
2 0.742001 20.190885
3 1.297478 35.306166
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= 1.297478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601251 16.360863
2 0.742010 20.191107
3 1.297285 35.300928
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= 1.297285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.601250 16.360851
2 0.742009 20.191095
3 1.297296 35.301213
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.825822127774842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6327 %
Double Excitation Contribution : 3.3673 %
||T1||/||T2|| : 5.3570
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 | | 0.971006 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.041589 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.058978 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.038550 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.079023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1187 %
Double Excitation Contribution : 3.8813 %
||T1||/||T2|| : 4.9764
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 | | 0.967028 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.041448 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.041561 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040811 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.069588 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.089552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196080
Printed all double excitations greater than 0.039402
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5391 %
Double Excitation Contribution : 88.4609 %
||T1||/||T2|| : 0.3612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | -0.076034 |
| 5 3 | 1 1 | 18 | | -0.326293 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | 0.655206 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | 11054 | 0.599885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.067938
Printed all double excitations greater than 0.188107
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= 0.742009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600395 16.337583
2 0.741149 20.167702
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= 0.741149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600394 16.337546
2 0.741148 20.167663
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 -197.381969880253735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7247 %
Double Excitation Contribution : 3.2753 %
||T1||/||T2|| : 5.4343
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 | | 0.971398 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.040984 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.057166 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.037852 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.077094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196697
Printed all double excitations greater than 0.036196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2483 %
Double Excitation Contribution : 3.7517 %
||T1||/||T2|| : 5.0650
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 | | 0.967598 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 14 2 1 | 9 54 | 8595 | 0.040730 |
| 5 5 3 5 | 11 14 1 1 | 28 54 | 8614 | -0.040859 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | 8621 | -0.040120 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | 8635 | 0.067475 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | 8642 | 0.087398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.196212
Printed all double excitations greater than 0.038739
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600229 16.333056
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.600229 16.333050
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 -197.522889318272973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7437 %
Double Excitation Contribution : 3.2563 %
||T1||/||T2|| : 5.4506
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 | | 0.971490 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.040845 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | 8567 | 0.056809 |
| 1 5 7 5 | 7 12 1 1 | 48 52 | 8526 | -0.037702 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | 0.076710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.036091
*******************************************************************************
--------------------------
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= 1.340736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5821640524 15.8414897034
2 0.7328406120 19.9416074591
3 1.2752544307 34.7014382801
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -197.540953818578259
@@ 7 2 -197.390277258941381
@@ 7 3 -196.847863440257584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9972 %
Double Excitation Contribution (+/-): 0.2678 % / 0.7350 %
||T1||/||T2|| : 9.9356
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 | | 0.988440 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023436 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.022102 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.030433 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.035772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8454 %
Double Excitation Contribution (+/-): 0.2890 % / 0.8656 %
||T1||/||T2|| : 9.2528
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 | | 0.987147 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.028478 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021839 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.035927 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.040720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9791 %
Double Excitation Contribution (+/-): 9.0075 % / 89.0134 %
||T1||/||T2|| : 0.1421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | 0.060309 |
| 5 3 | 1 1 | 18 | | -0.124432 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.373136 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.291756 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.315962 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.768514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.028136
Printed all double excitations greater than 0.198011
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= 1.275254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582027 15.837762
2 0.732697 19.937698
3 1.279531 34.817820
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= 1.279531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582041 15.838152
2 0.732713 19.938144
3 1.279257 34.810357
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= 1.279257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.582040 15.838127
2 0.732712 19.938115
3 1.279274 34.810825
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -196.843843534330716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0012 %
Double Excitation Contribution (+/-): 0.2668 % / 0.7321 %
||T1||/||T2|| : 9.9557
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 | | 0.988457 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.023319 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.022048 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.030309 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.035647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198999
Printed all double excitations greater than 0.019988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8512 %
Double Excitation Contribution (+/-): 0.2875 % / 0.8613 %
||T1||/||T2|| : 9.2763
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 | | 0.987171 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.028335 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021780 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.035779 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.040569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5578 %
Double Excitation Contribution (+/-): 9.0433 % / 88.3989 %
||T1||/||T2|| : 0.1620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 32 | | 0.062407 |
| 5 3 | 1 1 | 18 | | -0.145066 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | 0.381966 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (+) 3011 | -0.292237 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.303902 |
| 3 5 6 6 | 7 8 1 1 | 30 45 | (-) 11054 | 0.764964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.031986
Printed all double excitations greater than 0.197426
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= 0.732712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581139 15.813608
2 0.731766 19.912365
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= 0.731766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581137 15.813546
2 0.731763 19.912294
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -197.391354518678213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0288 %
Double Excitation Contribution (+/-): 0.2595 % / 0.7117 %
||T1||/||T2|| : 10.0976
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 | | 0.988572 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.022513 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.021682 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.029447 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.034753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199026
Printed all double excitations greater than 0.019710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8907 %
Double Excitation Contribution (+/-): 0.2772 % / 0.8321 %
||T1||/||T2|| : 9.4419
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 | | 0.987330 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 2 5 1 1 | 16 28 | (+) 5200 | -0.027357 |
| 3 5 5 5 | 4 14 1 1 | 35 54 | (-) 8621 | 0.021384 |
| 1 5 7 5 | 8 14 1 1 | 49 54 | (-) 8635 | -0.034764 |
| 7 6 1 6 | 2 1 1 1 | 2 55 | (-) 8642 | -0.039525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021064
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580950 15.808448
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580949 15.808437
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 -197.542168492533335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0350 %
Double Excitation Contribution (+/-): 0.2579 % / 0.7071 %
||T1||/||T2|| : 10.1305
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 | | 0.988601 |
+-----------------------------------------------------------------------------+
| 2 7 5 6 | 2 4 1 1 | 33 27 | (+) 5163 | -0.022339 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.021597 |
| 3 5 5 5 | 4 13 1 1 | 35 53 | (-) 8567 | -0.029257 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | (-) 8574 | -0.034555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019647
*******************************************************************************
--------------------------
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= 1.509771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6510437909 17.7158027306
2 0.6551139011 17.8265560632
3 1.2507853697 34.0356012580
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.472074080127243
@@ 8 2 -197.468003969921426
@@ 8 3 -196.872332501327520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7227 %
Double Excitation Contribution : 3.2773 %
||T1||/||T2|| : 5.4326
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 | | 0.694452 |
| 3 6 | 1 1 | 24 | | 0.694452 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.054991 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.046889 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.046889 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.054991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196695
Printed all double excitations greater than 0.036206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8558 %
Double Excitation Contribution : 3.1442 %
||T1||/||T2|| : 5.5502
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 | | 0.694808 |
| 3 6 | 1 1 | 24 | | -0.694808 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.054832 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.044705 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044705 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.054831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196831
Printed all double excitations greater than 0.035464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0115 %
Double Excitation Contribution : 99.9885 %
||T1||/||T2|| : 0.0107
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 | | -0.003023 |
| 2 7 | 2 1 | 32 | | -0.005986 |
| 2 7 | 3 1 | 33 | | 0.003289 |
| 3 6 | 1 1 | 24 | | -0.003023 |
| 3 6 | 2 1 | 25 | | -0.005986 |
| 3 6 | 3 1 | 26 | | 0.003288 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.671623 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.671665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.002143
Printed all double excitations greater than 0.199989
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= 1.250785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650533 17.701908
2 0.654586 17.812194
3 1.269667 34.549395
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= 1.269667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650565 17.702774
2 0.654619 17.813088
3 1.268401 34.514960
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= 1.268401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.650562 17.702701
2 0.654616 17.813013
3 1.268487 34.517283
Converged root to diff. -0.000085 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.854631035517514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7700 %
Double Excitation Contribution : 3.2300 %
||T1||/||T2|| : 5.4736
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 | | 0.694622 |
| 3 6 | 1 1 | 24 | | 0.694623 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.054288 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.046196 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.046196 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.054288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9016 %
Double Excitation Contribution : 3.0984 %
||T1||/||T2|| : 5.5924
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 | | 0.694972 |
| 3 6 | 1 1 | 24 | | -0.694972 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.054120 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.044019 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044019 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.054120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196877
Printed all double excitations greater than 0.035204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.5173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0120 %
Double Excitation Contribution : 99.9880 %
||T1||/||T2|| : 0.0110
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 | | -0.003179 |
| 2 7 | 2 1 | 32 | | -0.006111 |
| 2 7 | 3 1 | 33 | | 0.003320 |
| 3 6 | 1 1 | 24 | | -0.003179 |
| 3 6 | 2 1 | 25 | | -0.006111 |
| 3 6 | 3 1 | 26 | | 0.003320 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | 0.670847 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.670897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.002195
Printed all double excitations greater than 0.199988
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= 0.654616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649700 17.679237
2 0.653723 17.788710
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= 0.653723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649699 17.679203
2 0.653722 17.788675
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 -197.469396086778147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8621 %
Double Excitation Contribution : 3.1379 %
||T1||/||T2|| : 5.5560
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 | | 0.694955 |
| 3 6 | 1 1 | 24 | | 0.694955 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.052944 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.044884 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044884 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.052944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9908 %
Double Excitation Contribution : 3.0092 %
||T1||/||T2|| : 5.6772
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 | | 0.695293 |
| 3 6 | 1 1 | 24 | | -0.695293 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | -0.052764 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | -0.042724 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.042724 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.052764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034694
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.649699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.649693 17.679050
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.473424704394660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8621 %
Double Excitation Contribution : 3.1379 %
||T1||/||T2|| : 5.5560
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 | | 0.694955 |
| 3 6 | 1 1 | 24 | | 0.694955 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | 10004 | 0.052944 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | 10011 | 0.044884 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | 10480 | 0.044884 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | 10487 | 0.052944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035428
*******************************************************************************
--------------------------
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= 1.499870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6355153206 17.2932515605
2 0.6573938778 17.8885973855
3 1.2429686790 33.8228982843
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -197.487602550376494
@@ 8 2 -197.465723993210418
@@ 8 3 -196.880149192023055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0390 %
Double Excitation Contribution (+/-): 0.2345 % / 0.7265 %
||T1||/||T2|| : 10.1518
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 | | 0.702040 |
| 3 6 | 1 1 | 24 | | 0.702040 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026003 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.022719 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.022719 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.026003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9610 %
Double Excitation Contribution (+/-): 0.2557 % / 0.7833 %
||T1||/||T2|| : 9.7594
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 | | -0.702340 |
| 3 6 | 1 1 | 24 | | 0.702340 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.026197 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023776 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023776 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.026197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0103 %
Double Excitation Contribution (+/-): 0.0678 % / 99.9220 %
||T1||/||T2|| : 0.0101
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 | | 0.004883 |
| 2 7 | 2 1 | 32 | | 0.003201 |
| 3 6 | 1 1 | 24 | | 0.004883 |
| 3 6 | 2 1 | 25 | | 0.003201 |
| 6 3 | 1 1 | 14 | | -0.003740 |
| 7 2 | 1 1 | 7 | | -0.003740 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.692788 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.692788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.002027
Printed all double excitations greater than 0.199990
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= 1.242969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634961 17.278166
2 0.656864 17.874167
3 1.261382 34.323940
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= 1.261382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634996 17.279108
2 0.656896 17.875060
3 1.260167 34.290887
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= 1.260167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634992 17.279003
2 0.656892 17.874953
3 1.260247 34.293079
Converged root to diff. -0.000081 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -196.862870384396302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0536 %
Double Excitation Contribution (+/-): 0.2309 % / 0.7155 %
||T1||/||T2|| : 10.2306
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 | | 0.702091 |
| 3 6 | 1 1 | 24 | | 0.702091 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025659 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.022379 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.022379 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.025659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9771 %
Double Excitation Contribution (+/-): 0.2517 % / 0.7713 %
||T1||/||T2|| : 9.8367
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 | | -0.702397 |
| 3 6 | 1 1 | 24 | | 0.702397 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025836 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.023422 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.023422 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0110 %
Double Excitation Contribution (+/-): 0.0708 % / 99.9183 %
||T1||/||T2|| : 0.0105
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 | | 0.004974 |
| 2 7 | 2 1 | 32 | | 0.003326 |
| 3 6 | 1 1 | 24 | | 0.004974 |
| 3 6 | 2 1 | 25 | | 0.003326 |
| 6 3 | 1 1 | 14 | | -0.003948 |
| 7 2 | 1 1 | 7 | | -0.003948 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.692152 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.692152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.002093
Printed all double excitations greater than 0.199989
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= 0.656892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634052 17.253431
2 0.655995 17.850539
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= 0.655995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634050 17.253378
2 0.655993 17.850485
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 -197.467124604750722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0817 %
Double Excitation Contribution (+/-): 0.2240 % / 0.6943 %
||T1||/||T2|| : 10.3873
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 | | 0.702192 |
| 3 6 | 1 1 | 24 | | 0.702192 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025010 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021745 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021745 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.025010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0080 %
Double Excitation Contribution (+/-): 0.2438 % / 0.7482 %
||T1||/||T2|| : 9.9904
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 | | -0.702508 |
| 3 6 | 1 1 | 24 | | 0.702508 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.025164 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.022756 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | 0.022756 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | 0.025164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019920
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.634050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634026 17.252732
Converged root to diff. 0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -197.489091631254610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0825 %
Double Excitation Contribution (+/-): 0.2238 % / 0.6937 %
||T1||/||T2|| : 10.3921
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 | | 0.702195 |
| 3 6 | 1 1 | 24 | | 0.702195 |
+-----------------------------------------------------------------------------+
| 3 5 6 5 | 5 4 1 1 | 28 44 | (-) 10004 | -0.024992 |
| 2 5 7 5 | 5 4 1 1 | 35 44 | (-) 10011 | -0.021727 |
| 4 6 5 6 | 3 3 1 1 | 23 57 | (-) 10480 | -0.021727 |
| 3 6 6 6 | 7 3 1 1 | 30 57 | (-) 10487 | -0.024992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019157
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -197.6343914069
Total MP2 energy: -198.1077614149
Total CC2 energy: -198.1094897693
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9253038 | 25.17880 | 203080.718 | 98.06 |
| ^1Ag | 2 | 1.0358141 | 28.18594 | 227334.916 | 97.35 |
| ^1Ag | 3 | 1.2839155 | 34.93712 | 281786.881 | 97.01 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8620423 | 23.45736 | 189196.408 | 99.41 |
| ^3Ag | 2 | 0.8974400 | 24.42058 | 196965.312 | 99.29 |
| ^3Ag | 3 | 1.2046240 | 32.77949 | 264384.416 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5689262 | 15.48127 | 124864.866 | 96.91 |
| ^1B3u | 2 | 1.2482368 | 33.96625 | 273956.308 | 97.79 |
| ^1B3u | 3 | 1.2952022 | 35.24424 | 284264.023 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5480308 | 14.91268 | 120278.854 | 98.97 |
| ^3B3u | 2 | 1.1935243 | 32.47745 | 261948.300 | 99.37 |
| ^3B3u | 3 | 1.2787530 | 34.79664 | 280653.839 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5689262 | 15.48127 | 124864.866 | 96.91 |
| ^1B2u | 2 | 1.2482368 | 33.96625 | 273956.308 | 97.79 |
| ^1B2u | 3 | 1.2952022 | 35.24424 | 284264.023 | 97.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5480308 | 14.91268 | 120278.854 | 98.97 |
| ^3B2u | 2 | 1.1935243 | 32.47745 | 261948.300 | 99.37 |
| ^3B2u | 3 | 1.2787530 | 34.79664 | 280653.839 | 99.06 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9204376 | 25.04638 | 202012.696 | 97.79 |
| ^1B1g | 2 | 0.9253038 | 25.17880 | 203080.718 | 97.62 |
| ^1B1g | 3 | 1.4202143 | 38.64600 | 311701.003 | 95.71 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8974407 | 24.42060 | 196965.475 | 99.29 |
| ^3B1g | 2 | 0.9213087 | 25.07009 | 202203.896 | 99.22 |
| ^3B1g | 3 | 1.4066787 | 38.27767 | 308730.282 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6469132 | 17.60340 | 141981.040 | 97.62 |
| ^1B1u | 2 | 0.6847601 | 18.63327 | 150287.459 | 97.36 |
| ^1B1u | 3 | 1.1932543 | 32.47010 | 261889.055 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6021908 | 16.38644 | 132165.600 | 99.31 |
| ^3B1u | 2 | 0.6304075 | 17.15426 | 138358.456 | 99.23 |
| ^3B1u | 3 | 1.1576569 | 31.50145 | 254076.325 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5972092 | 16.25089 | 131072.266 | 97.52 |
| ^1B2g | 2 | 0.7370269 | 20.05552 | 161758.711 | 97.17 |
| ^1B2g | 3 | 1.3479894 | 36.68066 | 295849.474 | 94.85 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5772677 | 15.70825 | 126695.622 | 99.19 |
| ^3B2g | 2 | 0.7270984 | 19.78535 | 159579.660 | 99.08 |
| ^3B2g | 3 | 1.3360618 | 36.35609 | 293231.673 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5972092 | 16.25089 | 131072.266 | 97.52 |
| ^1B3g | 2 | 0.7370269 | 20.05552 | 161758.711 | 97.17 |
| ^1B3g | 3 | 1.3479894 | 36.68066 | 295849.474 | 94.85 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5772677 | 15.70825 | 126695.622 | 99.19 |
| ^3B3g | 2 | 0.7270984 | 19.78535 | 159579.660 | 99.08 |
| ^3B3g | 3 | 1.3360618 | 36.35609 | 293231.673 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6469132 | 17.60340 | 141981.034 | 97.62 |
| ^1Au | 2 | 0.6506628 | 17.70544 | 142803.975 | 97.68 |
| ^1Au | 3 | 1.6991047 | 46.23499 | 372910.366 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6304075 | 17.15426 | 138358.460 | 99.23 |
| ^3Au | 2 | 0.6526535 | 17.75960 | 143240.880 | 99.17 |
| ^3Au | 3 | 1.6846462 | 45.84156 | 369737.104 | 98.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.1841859245
2 ^1Ag -197.0736756658
3 ^1Ag -196.8255742584
1 ^3Ag -197.2474474985
2 ^3Ag -197.2120497660
3 ^3Ag -196.9048657251
1 ^1B3u -197.5405635747
2 ^1B3u -196.8612529733
3 ^1B3u -196.8142875701
1 ^3B3u -197.5614589809
2 ^3B3u -196.9159654852
3 ^3B3u -196.8307367754
1 ^1B2u -197.5405635747
2 ^1B2u -196.8612529733
3 ^1B2u -196.8142875701
1 ^3B2u -197.5614589809
2 ^3B2u -196.9159654852
3 ^3B2u -196.8307367754
1 ^1B1g -197.1890521915
2 ^1B1g -197.1841859273
3 ^1B1g -196.6892754864
1 ^3B1g -197.2120490238
2 ^3B1g -197.1881810224
3 ^3B1g -196.7028110888
1 ^1B1u -197.4625765472
2 ^1B1u -197.4247297163
3 ^1B1u -196.9162354264
1 ^3B1u -197.5072989828
2 ^3B1u -197.4790822530
3 ^3B1u -196.9518328415
1 ^1B2g -197.5122805766
2 ^1B2g -197.3724628467
3 ^1B2g -196.7615003668
1 ^3B2g -197.5322220357
2 ^3B2g -197.3823913325
3 ^3B2g -196.7734279467
1 ^1B3g -197.5122805766
2 ^1B3g -197.3724628467
3 ^1B3g -196.7615003668
1 ^3B3g -197.5322220357
2 ^3B3g -197.3823913325
3 ^3B3g -196.7734279467
1 ^1Au -197.4625765719
2 ^1Au -197.4588269791
3 ^1Au -196.4103851052
1 ^3Au -197.4790822324
2 ^3Au -197.4568362928
3 ^3Au -196.4248435508
Total SCF energy: -197.6343914069
Total RSTAR energy: -198.1094897693
Total CCSD energy: -198.1136857494
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9246288 | 25.16043 | 202932.564 | 97.79 |
| ^1Ag | 2 | 1.0425047 | 28.36800 | 228803.332 | 97.31 |
| ^1Ag | 3 | 1.2860122 | 34.99417 | 282247.053 | 96.45 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8614940 | 23.44244 | 189076.074 | 99.42 |
| ^3Ag | 2 | 0.8974531 | 24.42094 | 196968.182 | 99.28 |
| ^3Ag | 3 | 1.2045667 | 32.77793 | 264371.826 | 99.05 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5755742 | 15.66217 | 126323.925 | 96.94 |
| ^1B3u | 2 | 1.2475147 | 33.94660 | 273797.828 | 97.20 |
| ^1B3u | 3 | 1.2944452 | 35.22365 | 284097.878 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5541839 | 15.08011 | 121629.297 | 99.07 |
| ^3B3u | 2 | 1.1919590 | 32.43485 | 261604.756 | 99.28 |
| ^3B3u | 3 | 1.2778063 | 34.77088 | 280446.055 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5755742 | 15.66217 | 126323.925 | 96.94 |
| ^1B2u | 2 | 1.2475147 | 33.94660 | 273797.828 | 97.20 |
| ^1B2u | 3 | 1.2944452 | 35.22365 | 284097.878 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5541839 | 15.08011 | 121629.297 | 99.07 |
| ^3B2u | 2 | 1.1919590 | 32.43485 | 261604.756 | 99.28 |
| ^3B2u | 3 | 1.2778063 | 34.77088 | 280446.055 | 98.99 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9203461 | 25.04389 | 201992.613 | 97.51 |
| ^1B1g | 2 | 0.9246287 | 25.16043 | 202932.534 | 97.25 |
| ^1B1g | 3 | 1.4134281 | 38.46134 | 310211.608 | 87.38 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8974551 | 24.42100 | 196968.632 | 99.28 |
| ^3B1g | 2 | 0.9207342 | 25.05445 | 202077.792 | 99.19 |
| ^3B1g | 3 | 1.4055557 | 38.24712 | 308483.821 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6477511 | 17.62620 | 142164.924 | 97.35 |
| ^1B1u | 2 | 0.6873248 | 18.70306 | 150850.349 | 97.16 |
| ^1B1u | 3 | 1.2006729 | 32.67197 | 263517.247 | 96.31 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6025709 | 16.39679 | 132249.022 | 99.31 |
| ^3B1u | 2 | 0.6316065 | 17.18689 | 138621.597 | 99.23 |
| ^3B1u | 3 | 1.1622030 | 31.62515 | 255074.071 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5986325 | 16.28962 | 131384.639 | 97.27 |
| ^1B2g | 2 | 0.7392650 | 20.11643 | 162249.921 | 96.95 |
| ^1B2g | 3 | 1.3527638 | 36.81057 | 296897.323 | 91.62 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5788799 | 15.75212 | 127049.462 | 99.20 |
| ^3B2g | 2 | 0.7291976 | 19.84248 | 160040.375 | 99.11 |
| ^3B2g | 3 | 1.3407355 | 36.48327 | 294257.432 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5986325 | 16.28962 | 131384.639 | 97.27 |
| ^1B3g | 2 | 0.7392650 | 20.11643 | 162249.921 | 96.95 |
| ^1B3g | 3 | 1.3527638 | 36.81057 | 296897.323 | 91.62 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5788799 | 15.75212 | 127049.462 | 99.20 |
| ^3B3g | 2 | 0.7291976 | 19.84248 | 160040.375 | 99.11 |
| ^3B3g | 3 | 1.3407355 | 36.48327 | 294257.432 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6477515 | 17.62621 | 142165.015 | 97.35 |
| ^1Au | 2 | 0.6516464 | 17.73220 | 143019.846 | 97.47 |
| ^1Au | 3 | 1.5097706 | 41.08295 | 331356.335 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6316065 | 17.18689 | 138621.605 | 99.23 |
| ^3Au | 2 | 0.6537446 | 17.78929 | 143480.346 | 99.17 |
| ^3Au | 3 | 1.4998699 | 40.81354 | 329183.395 | 0.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.1890569473
2 ^1Ag -197.0711810517
3 ^1Ag -196.8276735385
1 ^3Ag -197.2521917603
2 ^3Ag -197.2162326678
3 ^3Ag -196.9091190692
1 ^1B3u -197.5381115929
2 ^1B3u -196.8661710436
3 ^1B3u -196.8192405592
1 ^3B3u -197.5595018910
2 ^3B3u -196.9217267655
3 ^3B3u -196.8358794886
1 ^1B2u -197.5381115929
2 ^1B2u -196.8661710436
3 ^1B2u -196.8192405592
1 ^3B2u -197.5595018910
2 ^3B2u -196.9217267655
3 ^3B2u -196.8358794886
1 ^1B1g -197.1933396756
2 ^1B1g -197.1890570831
3 ^1B1g -196.7002576509
1 ^3B1g -197.2162306173
2 ^3B1g -197.1929515738
3 ^3B1g -196.7081300278
1 ^1B1u -197.4659346892
2 ^1B1u -197.4263609791
3 ^1B1u -196.9130128174
1 ^3B1u -197.5111148611
2 ^3B1u -197.4820792742
3 ^3B1u -196.9514827551
1 ^1B2g -197.5150532813
2 ^1B2g -197.3744207079
3 ^1B2g -196.7609219989
1 ^3B2g -197.5348058020
2 ^3B2g -197.3844881401
3 ^3B2g -196.7729502269
1 ^1B3g -197.5150532813
2 ^1B3g -197.3744207079
3 ^1B3g -196.7609219989
1 ^3B3g -197.5348058020
2 ^3B3g -197.3844881401
3 ^3B3g -196.7729502269
1 ^1Au -197.4659342739
2 ^1Au -197.4620393758
3 ^1Au -196.6039151849
1 ^3Au -197.4820792389
2 ^3Au -197.4599411826
3 ^3Au -196.6138158291
Total SCF energy: -197.6343914069
Total RSTAR energy: -198.1136857494
Total CC3 energy: -198.1231178710
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9262229 | 25.20381 | 203282.422 | 97.43 |
| ^1Ag | 2 | 1.0430275 | 28.38222 | 228918.082 | 96.68 |
| ^1Ag | 3 | 1.2787266 | 34.79592 | 280648.054 | 78.69 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8644684 | 23.52338 | 189728.892 | 99.32 |
| ^3Ag | 2 | 0.8996867 | 24.48172 | 197458.405 | 99.16 |
| ^3Ag | 3 | 1.2061595 | 32.82127 | 264721.401 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5779729 | 15.72744 | 126850.381 | 96.19 |
| ^1B3u | 2 | 1.2471361 | 33.93630 | 273714.744 | 95.75 |
| ^1B3u | 3 | 1.2948329 | 35.23419 | 284182.963 | 32.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5571378 | 15.16049 | 122277.606 | 98.83 |
| ^3B3u | 2 | 1.1923581 | 32.44571 | 261692.354 | 98.96 |
| ^3B3u | 3 | 1.2650124 | 34.42274 | 277638.133 | 3.85 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5779729 | 15.72744 | 126850.381 | 96.19 |
| ^1B2u | 2 | 1.2471361 | 33.93630 | 273714.744 | 95.75 |
| ^1B2u | 3 | 1.2948329 | 35.23419 | 284182.963 | 32.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5571378 | 15.16049 | 122277.606 | 98.83 |
| ^3B2u | 2 | 1.1923581 | 32.44571 | 261692.354 | 98.96 |
| ^3B2u | 3 | 1.2650124 | 34.42274 | 277638.133 | 3.85 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9222497 | 25.09569 | 202410.410 | 97.07 |
| ^1B1g | 2 | 0.9262248 | 25.20386 | 203282.834 | 96.76 |
| ^1B1g | 3 | 1.2679933 | 34.50385 | 278292.355 | 0.90 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8996885 | 24.48177 | 197458.798 | 99.16 |
| ^3B1g | 2 | 0.9227810 | 25.11015 | 202527.020 | 99.04 |
| ^3B1g | 3 | 1.2222648 | 33.25952 | 268256.109 | 0.34 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6496970 | 17.67915 | 142592.007 | 96.86 |
| ^1B1u | 2 | 0.6889804 | 18.74811 | 151213.709 | 96.60 |
| ^1B1u | 3 | 1.2021092 | 32.71106 | 263832.475 | 94.31 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6054785 | 16.47591 | 132887.175 | 99.18 |
| ^3B1u | 2 | 0.6340234 | 17.25265 | 139152.046 | 99.08 |
| ^3B1u | 3 | 1.1646096 | 31.69064 | 255602.255 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6002286 | 16.33305 | 131734.939 | 96.74 |
| ^1B2g | 2 | 0.7411480 | 20.16766 | 162663.181 | 96.25 |
| ^1B2g | 3 | 1.2972957 | 35.30121 | 284723.502 | 11.54 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5809494 | 15.80844 | 127503.650 | 99.03 |
| ^3B2g | 2 | 0.7317634 | 19.91229 | 160603.491 | 98.89 |
| ^3B2g | 3 | 1.2792743 | 34.81083 | 280768.261 | 2.56 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6002286 | 16.33305 | 131734.939 | 96.74 |
| ^1B3g | 2 | 0.7411480 | 20.16766 | 162663.181 | 96.25 |
| ^1B3g | 3 | 1.2972957 | 35.30121 | 284723.502 | 11.54 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5809494 | 15.80844 | 127503.650 | 99.03 |
| ^3B3g | 2 | 0.7317634 | 19.91229 | 160603.491 | 98.89 |
| ^3B3g | 3 | 1.2792743 | 34.81083 | 280768.261 | 2.56 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6496932 | 17.67905 | 142591.167 | 96.86 |
| ^1Au | 2 | 0.6537218 | 17.78867 | 143475.346 | 96.99 |
| ^1Au | 3 | 1.2684868 | 34.51728 | 278400.678 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6340262 | 17.25273 | 139152.674 | 99.08 |
| ^3Au | 2 | 0.6559933 | 17.85048 | 143973.879 | 99.01 |
| ^3Au | 3 | 1.2602475 | 34.29308 | 276592.350 | 0.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.1968949953
2 ^1Ag -197.0800903344
3 ^1Ag -196.8443912358
1 ^3Ag -197.2586494238
2 ^3Ag -197.2234311700
3 ^3Ag -196.9169584079
1 ^1B3u -197.5451450044
2 ^1B3u -196.8759817212
3 ^1B3u -196.8282850044
1 ^3B3u -197.5659800972
2 ^3B3u -196.9307597618
3 ^3B3u -196.8581054461
1 ^1B2u -197.5451450044
2 ^1B2u -196.8759817212
3 ^1B2u -196.8282850044
1 ^3B2u -197.5659800972
2 ^3B2u -196.9307597618
3 ^3B2u -196.8581054461
1 ^1B1g -197.2008681748
2 ^1B1g -197.1968931191
3 ^1B1g -196.8551245931
1 ^3B1g -197.2234293803
2 ^3B1g -197.2003368612
3 ^3B1g -196.9008530915
1 ^1B1u -197.4734208752
2 ^1B1u -197.4341375113
3 ^1B1u -196.9210086546
1 ^3B1u -197.5176393455
2 ^3B1u -197.4890944923
3 ^3B1u -196.9585082949
1 ^1B2g -197.5228893183
2 ^1B2g -197.3819698803
3 ^1B2g -196.8258221278
1 ^3B2g -197.5421684925
2 ^3B2g -197.3913545187
3 ^3B2g -196.8438435343
1 ^1B3g -197.5228893183
2 ^1B3g -197.3819698803
3 ^1B3g -196.8258221278
1 ^3B3g -197.5421684925
2 ^3B3g -197.3913545187
3 ^3B3g -196.8438435343
1 ^1Au -197.4734247044
2 ^1Au -197.4693960868
3 ^1Au -196.8546310355
1 ^3Au -197.4890916313
2 ^3Au -197.4671246048
3 ^3Au -196.8628703844
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11002.869 3224.991
Date and time (Linux) : Wed Oct 9 12:25:51 2019
Host name : nazare089.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 3 minutes 24 seconds
Total wall time used in DALTON: 53 minutes 45 seconds
Date and time (Linux) : Wed Oct 9 12:25:51 2019
Host name : nazare089.cluster
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