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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-33.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 12:08:38 2019
Host name : nazare077.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 3.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 1.65000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
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 1.6500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
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: 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 28.967916 0.000000 1.000000 0.000000
IC 28.967916 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 17446.16 MHz ( 0.581941 cm-1)
@ Nuclear repulsion energy : 24.545454545455 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 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.08 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
-26.383973 -1.666115 -0.796557
Huckel EHT eigenvalues for symmetry : 2
-0.768033
Huckel EHT eigenvalues for symmetry : 3
-0.768033
Huckel EHT eigenvalues for symmetry : 5
-26.382709 -1.513979 -0.627066
Huckel EHT eigenvalues for symmetry : 6
-0.691967
Huckel EHT eigenvalues for symmetry : 7
-0.691967
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 12:08:38 2019
Host name : nazare077.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 -198.615629501 1.30D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002390
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.671355745 2.51D-01 -5.57D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002584
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.673836897 4.87D-02 -2.48D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002791
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.674044594 1.36D-02 -2.08D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002576
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.674056197 2.84D-03 -1.16D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002640
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.674056536 5.91D-04 -3.38D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002608
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.674056552 6.85D-05 -1.67D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002614
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.674056553 5.77D-06 -2.94D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002614
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.674056553 6.38D-07 -2.96D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.674056552767 6.38D-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 -26.44884041 -1.66340182 -0.64448815 0.67300777 1.00064261
1.91216993 2.17371757 3.19164333 3.79012261 7.16981136
7.28311269 8.62036273 8.73472974 9.02719553 13.05951385
22.10971569
2 B3u -0.76788131 0.78814064 1.99800640 3.81377407 7.20913570
7.33090387 8.60345623 8.82859463
3 B2u -0.76788131 0.78814064 1.99800640 3.81377407 7.20913570
7.33090387 8.60345623 8.82859463
4 B1g 2.17371757 7.28311269 8.73472974
5 B1u -26.44871296 -1.55930779 -0.08611682 0.75986185 1.17418860
2.24413060 3.05616649 3.37620096 4.32578696 7.30350685
7.35963759 8.78456580 9.01359089 9.96293526 13.96784304
22.13481153
6 B2g -0.70966698 0.93331274 2.48204534 3.93806738 7.33142525
7.33208565 8.95667067 8.98819392
7 B3g -0.70966698 0.93331274 2.48204534 3.93806738 7.33142525
7.33208565 8.95667067 8.98819392
8 Au 2.24413060 7.30350685 8.78456580
E(LUMO) : -0.08611682 au (symmetry 5)
- E(HOMO) : -0.64448815 au (symmetry 1)
------------------------------------------
gap : 0.55837133 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.140 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.674056552767
@ Nuclear repulsion: 24.545454545455
@ Electronic energy: -223.219511098221
@ Final gradient norm: 0.000000637949
Date and time (Linux) : Wed Oct 9 12:08:38 2019
Host name : nazare077.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 0.7037 -0.0038 0.0073 0.0395 -0.0188 0.1184 0.0000
2 F :s -0.0121 0.6781 0.1218 -0.2124 0.0061 0.5865 0.0000
3 F :s 0.0038 0.0048 -0.0017 -0.5073 0.0945 -0.1597 -0.0000
4 F :s 0.0013 -0.0109 0.0102 2.0826 -0.1669 0.0588 -0.0000
5 F :pz -0.0012 -0.0265 0.6082 -0.0146 -0.1845 -0.5003 0.0000
6 F :pz 0.0004 -0.0146 0.0303 -0.1068 -1.0988 0.5047 -0.0000
7 F :pz 0.0003 0.0011 0.0337 0.2038 0.9473 0.1617 -0.0000
8 F :dxx 0.0009 0.0009 -0.0002 -0.0516 0.0120 -0.0253 -0.0040
9 F :dyy 0.0009 0.0009 -0.0002 -0.0516 0.0120 -0.0253 0.0040
10 F :dzz 0.0008 0.0008 -0.0017 -0.0497 0.0050 -0.0194 -0.0000
11 F :dxx 0.0016 0.0008 0.0033 -0.3555 0.0352 0.0506 0.3539
12 F :dyy 0.0016 0.0008 0.0033 -0.3555 0.0352 0.0506 -0.3539
13 F :dzz 0.0015 0.0054 -0.0157 -0.3802 0.1411 -0.4755 -0.0000
14 F :fxxz 0.0000 0.0015 -0.0036 0.0066 0.0807 -0.0443 -0.0020
15 F :fyyz 0.0000 0.0015 -0.0036 0.0066 0.0807 -0.0443 0.0020
16 F :fzzz 0.0000 0.0006 -0.0001 0.0092 0.0725 -0.0344 0.0000
Orbital 8 9 10 11 12 13
1 F :s 0.6542 -0.0751 -0.0890 -0.0000 -0.0021 -0.0000
2 F :s 2.9658 -0.3512 -0.2333 -0.0000 -0.0599 -0.0000
3 F :s -0.9678 0.0838 0.0781 0.0000 0.0063 0.0000
4 F :s 0.7051 -0.0863 0.1918 -0.0000 -0.0802 -0.0000
5 F :pz -0.1638 -2.4377 -0.3098 0.0000 0.2169 -0.0000
6 F :pz 0.3707 4.1413 0.0864 -0.0000 1.0938 0.0000
7 F :pz -0.0362 0.1050 0.0576 0.0000 -0.2124 -0.0000
8 F :dxx -0.1416 0.0077 0.0304 -0.0030 -0.1980 -0.4091
9 F :dyy -0.1416 0.0077 0.0304 0.0030 -0.1980 0.4091
10 F :dzz -0.1289 0.0290 -0.0039 0.0000 0.4078 0.0000
11 F :dxx -0.8280 0.0199 -0.0176 -0.0017 0.1219 0.2014
12 F :dyy -0.8280 0.0199 -0.0176 0.0017 0.1219 -0.2014
13 F :dzz -0.6746 0.1607 -0.0305 0.0000 -0.1368 0.0000
14 F :fxxz -0.0336 -0.3133 0.3067 -0.3534 -0.1743 0.0033
15 F :fyyz -0.0336 -0.3133 0.3067 0.3534 -0.1743 -0.0033
16 F :fzzz -0.0191 -0.2854 -0.1365 0.0000 -0.2479 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6999 -0.2602 0.0554 -2.4567 -0.0418 -0.0000 0.0176
2 F :px -0.0079 -0.8273 -0.1809 4.0818 -0.0554 0.0000 0.4654
3 F :px -0.0082 0.9164 0.1010 0.2164 0.0321 0.0000 -0.0905
4 F :dxz -0.0011 -0.0014 -0.0156 0.0068 -0.0500 -0.0000 0.8014
5 F :dxz -0.0053 -0.0131 0.6912 -0.0029 -0.0041 0.0000 -0.3704
6 F :fxxx 0.0000 0.0593 0.0159 -0.2973 0.1266 -0.1443 -0.0691
7 F :fxyy 0.0000 0.0593 0.0159 -0.2973 0.1266 0.4330 -0.0691
8 F :fxzz 0.0024 0.0577 0.0053 -0.2880 -0.4293 0.0000 -0.1135
Orbital 8
1 F :px 0.0379
2 F :px 3.2164
3 F :px -0.4198
4 F :dxz -0.1218
5 F :dxz 0.0559
6 F :fxxx -0.5349
7 F :fxyy -0.5349
8 F :fxzz -0.5529
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6999 -0.2602 0.0554 -2.4567 -0.0418 -0.0000 0.0176
2 F :py -0.0079 -0.8273 -0.1809 4.0818 -0.0554 -0.0000 0.4654
3 F :py -0.0082 0.9164 0.1010 0.2164 0.0321 0.0000 -0.0905
4 F :dyz -0.0011 -0.0014 -0.0156 0.0068 -0.0500 -0.0000 0.8014
5 F :dyz -0.0053 -0.0131 0.6912 -0.0029 -0.0041 0.0000 -0.3704
6 F :fxxy 0.0000 0.0593 0.0159 -0.2973 0.1266 0.4330 -0.0691
7 F :fyyy 0.0000 0.0593 0.0159 -0.2973 0.1266 -0.1443 -0.0691
8 F :fyzz 0.0024 0.0577 0.0053 -0.2880 -0.4293 0.0000 -0.1135
Orbital 8
1 F :py 0.0379
2 F :py 3.2164
3 F :py -0.4198
4 F :dyz -0.1218
5 F :dyz 0.0559
6 F :fxxy -0.5349
7 F :fyyy -0.5349
8 F :fyzz -0.5529
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0080 0.0060 0.8182
2 F :dxy 0.7077 0.0033 -0.4029
3 F :fxyz -0.0039 0.7069 -0.0066
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7036 -0.0011 0.0009 0.0300 -0.0550 0.0000 -0.0965
2 F :s -0.0124 0.7173 -0.1220 -0.1368 -0.3797 0.0000 -0.4168
3 F :s 0.0041 0.0042 -0.0086 -0.3499 -0.5431 -0.0000 -0.2213
4 F :s 0.0008 -0.0012 -0.0412 1.3650 3.2483 0.0000 1.8485
5 F :pz -0.0009 0.0477 0.7179 -0.1915 0.0550 -0.0000 -0.5365
6 F :pz 0.0001 -0.0002 -0.0430 -0.6381 0.7354 0.0000 1.1423
7 F :pz 0.0006 -0.0068 0.1598 0.8028 -1.5972 0.0000 -0.9375
8 F :dxx 0.0010 0.0010 -0.0016 -0.0368 -0.0398 0.0020 -0.0157
9 F :dyy 0.0010 0.0010 -0.0016 -0.0368 -0.0398 -0.0020 -0.0157
10 F :dzz 0.0008 -0.0000 -0.0004 -0.0334 -0.0539 -0.0000 0.0020
11 F :dxx 0.0018 0.0018 -0.0065 -0.2406 -0.4075 -0.3563 -0.4184
12 F :dyy 0.0018 0.0018 -0.0065 -0.2406 -0.4075 0.3563 -0.4184
13 F :dzz 0.0016 -0.0008 0.0000 -0.2616 -0.4197 -0.0000 0.3272
14 F :fxxz 0.0001 -0.0002 0.0036 0.0438 -0.0432 -0.0005 -0.0899
15 F :fyyz 0.0001 -0.0002 0.0036 0.0438 -0.0432 0.0005 -0.0899
16 F :fzzz 0.0001 0.0001 0.0045 0.0442 -0.0496 0.0000 -0.0747
Orbital 8 9 10 11 12
1 F :s -0.6057 0.1036 0.0000 0.1445 0.0000
2 F :s -2.7995 0.6073 0.0000 0.4295 0.0000
3 F :s 1.0418 -0.2608 -0.0000 -0.1789 -0.0000
4 F :s -1.5573 0.8514 -0.0000 -0.0320 -0.0000
5 F :pz -0.6082 -2.4204 0.0000 0.1932 0.0000
6 F :pz 0.9294 3.8632 -0.0000 0.4800 -0.0000
7 F :pz 0.4289 -0.0237 0.0000 -0.1934 -0.0000
8 F :dxx 0.1400 -0.0187 0.0078 -0.0768 0.4102
9 F :dyy 0.1400 -0.0187 -0.0078 -0.0768 -0.4102
10 F :dzz 0.1346 -0.0421 -0.0000 0.0497 -0.0000
11 F :dxx 0.8938 -0.2395 -0.0022 -0.0340 -0.2074
12 F :dyy 0.8938 -0.2395 0.0022 -0.0340 0.2074
13 F :dzz 0.7711 -0.3365 0.0000 -0.0455 -0.0000
14 F :fxxz -0.0748 -0.2351 -0.3536 0.1508 0.0075
15 F :fyyz -0.0748 -0.2351 0.3536 0.1508 -0.0075
16 F :fzzz -0.0694 -0.2807 0.0000 -0.2798 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7341 -0.1918 0.0565 -2.4962 -0.0039 -0.0000 -0.0564
2 F :px -0.0082 -0.9228 0.0638 4.1458 -0.1739 0.0000 0.5069
3 F :px -0.0038 1.1574 -0.2128 0.0660 0.0563 -0.0000 -0.1302
4 F :dxz -0.0004 0.0028 0.0062 0.0028 -0.0782 0.0000 -0.8228
5 F :dxz 0.0011 0.0293 0.7396 0.0489 0.0078 -0.0000 0.4658
6 F :fxxx 0.0003 0.0642 -0.0060 -0.2929 -0.0845 -0.1443 -0.0584
7 F :fxyy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 0.4330 -0.0584
8 F :fxzz 0.0018 0.0640 0.0048 -0.2960 0.4719 -0.0000 -0.1174
Orbital 8
1 F :px -0.0609
2 F :px 3.4594
3 F :px -0.5041
4 F :dxz 0.0846
5 F :dxz -0.0367
6 F :fxxx -0.5672
7 F :fxyy -0.5672
8 F :fxzz -0.5333
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7341 -0.1918 0.0565 -2.4962 -0.0039 -0.0000 -0.0564
2 F :py -0.0082 -0.9228 0.0638 4.1458 -0.1739 0.0000 0.5069
3 F :py -0.0038 1.1574 -0.2128 0.0660 0.0563 0.0000 -0.1302
4 F :dyz -0.0004 0.0028 0.0062 0.0028 -0.0782 0.0000 -0.8228
5 F :dyz 0.0011 0.0293 0.7396 0.0489 0.0078 -0.0000 0.4658
6 F :fxxy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 0.4330 -0.0584
7 F :fyyy 0.0003 0.0642 -0.0060 -0.2929 -0.0845 -0.1443 -0.0584
8 F :fyzz 0.0018 0.0640 0.0048 -0.2960 0.4719 -0.0000 -0.1174
Orbital 8
1 F :py -0.0609
2 F :py 3.4594
3 F :py -0.5041
4 F :dyz 0.0846
5 F :dyz -0.0367
6 F :fxxy -0.5672
7 F :fyyy -0.5672
8 F :fyzz -0.5333
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0040 -0.0157 -0.8203
2 F :dxy 0.7125 0.0044 0.4147
3 F :fxyz 0.0011 0.7072 -0.0150
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 12:08:38 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4488
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4487
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 : -199.2399485222619262
Iter. 1: Coupled cluster CC2 energy : -199.2399373051823090
Iter. 2: Coupled cluster CC2 energy : -199.2518519801041634
Iter. 3: Coupled cluster CC2 energy : -199.2554466646958247
Iter. 4: Coupled cluster CC2 energy : -199.2554204243059246
Iter. 5: Coupled cluster CC2 energy : -199.2554122186426184
Iter. 6: Coupled cluster CC2 energy : -199.2554218699216619
Iter. 7: Coupled cluster CC2 energy : -199.2554234824303876
Iter. 8: Coupled cluster CC2 energy : -199.2554232030921639
Iter. 9: Coupled cluster CC2 energy : -199.2554231933394249
CC2 energy converged to within 0.10D-07 is -199.255423193339
Final 2-norm of the CC vector function: 1.56919837D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6740565528
Total MP2 energy: -199.2399485223
Total CC2 energy: -199.2554231933
+--------------------------------------------+
! 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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8775898256 23.8804339224
2 1.0090981395 27.4589571799
3 1.0095089450 27.4701357656
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.377833367768204
@@ 1 2 -198.246325053825473
@@ 1 3 -198.245914248346367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8646 %
Double Excitation Contribution : 24.1354 %
||T1||/||T2|| : 1.7729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.842581 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.231186 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.387305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.174201
Printed all double excitations greater than 0.098256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1254 %
Double Excitation Contribution : 9.8746 %
||T1||/||T2|| : 3.0211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.664619 |
| 3 3 | 1 1 | 34 | | 0.664619 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.083153 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.083153 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.174777 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.174777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.189869
Printed all double excitations greater than 0.062848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2322 %
Double Excitation Contribution : 14.7678 %
||T1||/||T2|| : 2.4024
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 | | 0.769048 |
| 1 1 | 2 2 | 15 | | -0.303328 |
| 5 5 | 1 1 | 41 | | 0.310474 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.117383 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.311781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.184643
Printed all double excitations greater than 0.076858
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8287519801 22.5514885459
2 0.9558805473 26.0108328308
3 0.9898214607 26.9344120660
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.426671213215315
@@ 1 2 -198.299542646061838
@@ 1 3 -198.265601732654659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2489 %
Double Excitation Contribution (+/-): 0.2747 % / 1.4765 %
||T1||/||T2|| : 7.4904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.971727 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.074895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198241
Printed all double excitations greater than 0.026466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6295 %
Double Excitation Contribution (+/-): 1.0391 % / 1.3314 %
||T1||/||T2|| : 6.4176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.663693 |
| 3 3 | 1 1 | 34 | | 0.663667 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.060242 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.060238 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.068835 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.068831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4277 %
Double Excitation Contribution (+/-): 1.4851 % / 2.0872 %
||T1||/||T2|| : 5.1955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.692362 |
| 3 3 | 1 1 | 34 | | -0.692356 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.074081 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.074077 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.081259 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.081254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196395
Printed all double excitations greater than 0.037801
*******************************************************************************
--------------------------
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.***
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 0.0780887066 2.1249017974
2 0.8946503406 24.3446741517
3 0.9430519024 25.6617476471
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.177334486753409
@@ 2 2 -198.360772852735494
@@ 2 3 -198.312371290903087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3164 %
Double Excitation Contribution : 7.6836 %
||T1||/||T2|| : 3.4662
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 | | 0.956820 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.226874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.192163
Printed all double excitations greater than 0.055439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9057 %
Double Excitation Contribution : 13.0943 %
||T1||/||T2|| : 2.5762
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 | | -0.833717 |
| 5 6 | 2 1 | 39 | | 0.409157 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.083504 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.163448 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.252710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.186447
Printed all double excitations greater than 0.072372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1734 %
Double Excitation Contribution : 5.8266 %
||T1||/||T2|| : 4.0203
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 | | 0.459921 |
| 5 6 | 2 1 | 39 | | 0.851534 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.146043 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.074529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194086
Printed all double excitations greater than 0.048277
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 8
2 1.01578857D+00 1.54710466D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.01578857D+00-1.54710466D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.04370512
2 1.01578857
3 1.01578857
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01547105
3 -0.01547105
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0436293202 1.1872141946
2 0.8769476421 23.8629592221
3 0.9150873598 24.9007937339
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.211793873147570
@@ 2 2 -198.378475551207742
@@ 2 3 -198.340335833515184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1089 %
Double Excitation Contribution (+/-): 0.3315 % / 1.5596 %
||T1||/||T2|| : 7.2028
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 | | 0.984770 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.095426 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198100
Printed all double excitations greater than 0.027503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9204 %
Double Excitation Contribution (+/-): 1.6204 % / 2.4592 %
||T1||/||T2|| : 4.8489
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 | | -0.969993 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.106422 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.045888 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.041116 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.116572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195878
Printed all double excitations greater than 0.040396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2936 %
Double Excitation Contribution (+/-): 1.4574 % / 2.2490 %
||T1||/||T2|| : 5.0971
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 | | 0.973650 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.040773 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.096028 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.101787 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.048964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196259
Printed all double excitations greater than 0.038504
*******************************************************************************
--------------------------
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.***
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 0.0780887066 2.1249017974
2 0.8946503406 24.3446741517
3 0.9430519024 25.6617476471
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.177334486753409
@@ 3 2 -198.360772852735465
@@ 3 3 -198.312371290903059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3164 %
Double Excitation Contribution : 7.6836 %
||T1||/||T2|| : 3.4662
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 | | 0.956820 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.226874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.192163
Printed all double excitations greater than 0.055439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9057 %
Double Excitation Contribution : 13.0943 %
||T1||/||T2|| : 2.5762
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 | | -0.833717 |
| 5 7 | 2 1 | 42 | | 0.409157 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.163448 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.083504 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.252710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.186447
Printed all double excitations greater than 0.072372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1734 %
Double Excitation Contribution : 5.8266 %
||T1||/||T2|| : 4.0203
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 | | 0.459921 |
| 5 7 | 2 1 | 42 | | 0.851534 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.146043 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.074529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194086
Printed all double excitations greater than 0.048277
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no. 8
2 1.01578857D+00 1.54710466D-02 *** CCRED WARNING **** COMPLEX VALUE.
3 1.01578857D+00-1.54710466D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.04370512
2 1.01578857
3 1.01578857
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.01547105
3 -0.01547105
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0436293202 1.1872141946
2 0.8769476421 23.8629592221
3 0.9150873598 24.9007937339
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.211793873147570
@@ 3 2 -198.378475551207714
@@ 3 3 -198.340335833515184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1089 %
Double Excitation Contribution (+/-): 0.3315 % / 1.5596 %
||T1||/||T2|| : 7.2028
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 | | 0.984770 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.095426 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198100
Printed all double excitations greater than 0.027503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9204 %
Double Excitation Contribution (+/-): 1.6204 % / 2.4592 %
||T1||/||T2|| : 4.8489
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 | | -0.969993 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.106422 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.041116 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.045888 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.116572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195878
Printed all double excitations greater than 0.040396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2936 %
Double Excitation Contribution (+/-): 1.4574 % / 2.2490 %
||T1||/||T2|| : 5.0971
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 | | 0.973650 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.040773 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.096028 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.101787 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.048964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196259
Printed all double excitations greater than 0.038504
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0078426320 27.4247930814
2 1.0090967732 27.4589199998
3 1.1160592296 30.3695164978
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.247580561380204
@@ 4 2 -198.246326420167890
@@ 4 3 -198.139363963737367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.4248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1253 %
Double Excitation Contribution : 9.8747 %
||T1||/||T2|| : 3.0211
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 | | 0.667299 |
| 3 2 | 1 1 | 7 | | -0.667564 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.078513 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.078480 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.172333 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.172262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.189869
Printed all double excitations greater than 0.062848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5818 %
Double Excitation Contribution : 10.4182 %
||T1||/||T2|| : 2.9323
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 | | 0.662736 |
| 3 2 | 1 1 | 7 | | 0.662487 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.082883 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.082914 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.174210 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.174273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.189295
Printed all double excitations greater than 0.064554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2620 %
Double Excitation Contribution : 6.7380 %
||T1||/||T2|| : 3.7204
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 | | 0.669901 |
| 7 6 | 1 1 | 24 | | -0.670080 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.136460 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.136423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.193145
Printed all double excitations greater than 0.051915
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9898201935 26.9343775839
2 1.0077732087 27.4229039780
3 1.0955174557 29.8105463958
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.265602999848625
@@ 4 2 -198.247649984655737
@@ 4 3 -198.159905737636763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4278 %
Double Excitation Contribution (+/-): 1.4850 % / 2.0872 %
||T1||/||T2|| : 5.1955
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 | | 0.692352 |
| 3 2 | 1 1 | 7 | | 0.692364 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.074081 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.074079 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.081258 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.081256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196395
Printed all double excitations greater than 0.037801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4538 %
Double Excitation Contribution (+/-): 1.8970 % / 2.6492 %
||T1||/||T2|| : 4.5822
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 | | 0.686821 |
| 3 2 | 1 1 | 7 | | -0.686804 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.081222 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.081225 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.088689 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.088692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195401
Printed all double excitations greater than 0.042644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3046 %
Double Excitation Contribution (+/-): 1.5611 % / 2.1343 %
||T1||/||T2|| : 5.1049
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 | | 0.692789 |
| 7 6 | 1 1 | 24 | | 0.692823 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.040072 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.040071 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.068984 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.074964 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.068981 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.074961 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.041273 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.041271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.196270
Printed all double excitations greater than 0.038447
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4633791305 12.6091875548
2 0.9638407607 26.2274412578
3 0.9741057932 26.5067669993
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.792044062844212
@@ 5 2 -198.291582432595163
@@ 5 3 -198.281317400161214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6285 %
Double Excitation Contribution : 3.3715 %
||T1||/||T2|| : 5.3535
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 | | 0.936340 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.056313 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.061723 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.059123 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.047491 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.047491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.196600
Printed all double excitations greater than 0.036724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4284 %
Double Excitation Contribution : 8.5716 %
||T1||/||T2|| : 3.2660
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 | | 0.675041 |
| 3 7 | 1 1 | 63 | | -0.675041 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.153699 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.153699 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.072229 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.072229 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068811 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5484 %
Double Excitation Contribution : 14.4516 %
||T1||/||T2|| : 2.4330
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 | | -0.284567 |
| 3 7 | 1 1 | 63 | | -0.284567 |
| 5 1 | 1 1 | 1 | | 0.805789 |
| 5 1 | 2 2 | 16 | | 0.187059 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.078139 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.078139 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.290113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.184985
Printed all double excitations greater than 0.076030
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0815109845 2.2180267153
2 0.9069835386 24.6802775413
3 0.9285838488 25.2680518818
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.173912208884161
@@ 5 2 -198.348439654726604
@@ 5 3 -198.326839344506624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5389 %
Double Excitation Contribution (+/-): 0.1110 % / 0.3500 %
||T1||/||T2|| : 14.6931
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 | | 0.990222 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.022285 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.014324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.013580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8189 %
Double Excitation Contribution (+/-): 0.7730 % / 1.4081 %
||T1||/||T2|| : 6.6969
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 | | -0.554849 |
| 3 7 | 1 1 | 63 | | -0.554849 |
| 5 1 | 1 1 | 1 | | -0.559591 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.056007 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.056007 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.044275 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.047928 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.047928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197807
Printed all double excitations greater than 0.029537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8394 %
Double Excitation Contribution (+/-): 0.5935 % / 1.5671 %
||T1||/||T2|| : 6.7293
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 | | 0.391240 |
| 3 7 | 1 1 | 63 | | 0.391240 |
| 5 1 | 1 1 | 1 | | -0.801799 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.038765 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.038765 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.065827 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.035524 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.035524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197828
Printed all double excitations greater than 0.029398
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no.848
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1287264087 3.5028237662
2 0.8512382320 23.1633705839
3 0.9807929069 26.6887326211
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.126696784598778
@@ 6 2 -198.404184961384942
@@ 6 3 -198.274630286401276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8915 %
Double Excitation Contribution : 9.1085 %
||T1||/||T2|| : 3.1589
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 | | 0.949658 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.252966 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.060412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.190674
Printed all double excitations greater than 0.060360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3656 %
Double Excitation Contribution : 9.6344 %
||T1||/||T2|| : 3.0626
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 | | 0.941021 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.219051 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.077700 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.105028 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.064436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.190122
Printed all double excitations greater than 0.062079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7295 %
Double Excitation Contribution : 9.2705 %
||T1||/||T2|| : 3.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 16 | | 0.936292 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.069726 |
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | -0.081982 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.216957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190504
Printed all double excitations greater than 0.060895
*******************************************************************************
--------------------------
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. 15
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1031887074 2.8079075639
2 0.8326261315 22.6569095677
3 0.9635898072 26.2206124633
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.152234485912970
@@ 6 2 -198.422797061832540
@@ 6 3 -198.291833386182901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8980 %
Double Excitation Contribution (+/-): 0.3135 % / 1.7885 %
||T1||/||T2|| : 6.8244
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 | | 0.984046 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.105547 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.030543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4149 %
Double Excitation Contribution (+/-): 1.4104 % / 2.1748 %
||T1||/||T2|| : 5.1858
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 | | 0.973723 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.104928 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.044862 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | -0.039048 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.040198 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.096636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196382
Printed all double excitations greater than 0.037869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8195 %
Double Excitation Contribution (+/-): 1.6312 % / 2.5493 %
||T1||/||T2|| : 4.7875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 16 | | 0.972416 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.049682 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.104967 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.112122 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.041412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195775
Printed all double excitations greater than 0.040893
*******************************************************************************
--------------------------
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. 18
Start vector guessed from diagonal
... selected element no.851
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1287264087 3.5028237662
2 0.8512382320 23.1633705839
3 0.9807929069 26.6887326211
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.126696784598749
@@ 7 2 -198.404184961384942
@@ 7 3 -198.274630286401276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8915 %
Double Excitation Contribution : 9.1085 %
||T1||/||T2|| : 3.1589
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 | | 0.949658 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.252966 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.060412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.190674
Printed all double excitations greater than 0.060360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3656 %
Double Excitation Contribution : 9.6344 %
||T1||/||T2|| : 3.0626
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 | | 0.941021 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.219051 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.077700 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.105028 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.064436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.190122
Printed all double excitations greater than 0.062079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7295 %
Double Excitation Contribution : 9.2705 %
||T1||/||T2|| : 3.1284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 19 | | 0.936292 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.069726 |
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | -0.081982 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.216957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.190504
Printed all double excitations greater than 0.060895
*******************************************************************************
--------------------------
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. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1031887074 2.8079075639
2 0.8326261315 22.6569095677
3 0.9635898072 26.2206124633
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.152234485912942
@@ 7 2 -198.422797061832540
@@ 7 3 -198.291833386182873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8980 %
Double Excitation Contribution (+/-): 0.3135 % / 1.7885 %
||T1||/||T2|| : 6.8244
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 | | 0.984046 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.105547 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.030543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4149 %
Double Excitation Contribution (+/-): 1.4104 % / 2.1748 %
||T1||/||T2|| : 5.1858
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 | | 0.973723 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.104928 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.044862 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | -0.039048 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.040198 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.096636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.196382
Printed all double excitations greater than 0.037869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8195 %
Double Excitation Contribution (+/-): 1.6312 % / 2.5493 %
||T1||/||T2|| : 4.7875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 19 | | 0.972416 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.049682 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.104967 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.112122 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.041412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195775
Printed all double excitations greater than 0.040893
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9627798407 26.1985721545
2 0.9638404340 26.2274323675
3 1.1608374143 31.5879928848
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.292643352654892
@@ 8 2 -198.291582759308795
@@ 8 3 -198.094585779076141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.1986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6649 %
Double Excitation Contribution : 8.3351 %
||T1||/||T2|| : 3.3162
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 | | 0.676047 |
| 3 6 | 1 1 | 24 | | -0.676302 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.152872 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.152811 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.070706 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.070678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.191484
Printed all double excitations greater than 0.057741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4283 %
Double Excitation Contribution : 8.5717 %
||T1||/||T2|| : 3.2659
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 | | 0.675168 |
| 3 6 | 1 1 | 24 | | 0.674914 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.153673 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.153727 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.072216 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.072246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191236
Printed all double excitations greater than 0.058555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5401 %
Double Excitation Contribution : 8.4599 %
||T1||/||T2|| : 3.2894
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 | | 0.670931 |
| 7 2 | 1 1 | 7 | | -0.669986 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.062668 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.062755 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.156108 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.156328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.191353
Printed all double excitations greater than 0.058172
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9445630341 25.7028676302
2 0.9632558652 26.2115254416
3 1.1417241963 31.0678957680
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.310860159283635
@@ 8 2 -198.292167328097463
@@ 8 3 -198.113698997013046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7873 %
Double Excitation Contribution (+/-): 1.3299 % / 1.8828 %
||T1||/||T2|| : 5.4888
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 | | 0.693904 |
| 3 6 | 1 1 | 24 | | 0.693924 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.073989 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.073986 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.068038 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.068036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2535 %
Double Excitation Contribution (+/-): 1.5542 % / 2.1923 %
||T1||/||T2|| : 5.0687
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 | | 0.692928 |
| 3 6 | 1 1 | 24 | | -0.692878 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | -0.078339 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.078344 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | 0.072190 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.072195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8878 %
Double Excitation Contribution (+/-): 1.7124 % / 2.3998 %
||T1||/||T2|| : 4.8289
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 | | 0.691102 |
| 7 2 | 1 1 | 7 | | 0.691129 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.075147 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.082364 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.075141 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.082358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.195845
Printed all double excitations greater than 0.040557
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 : -199.2554231933394249
Iter. 1: Coupled cluster CCSD energy : -199.2199933857663439
Iter. 2: Coupled cluster CCSD energy : -199.2317708276156338
Iter. 3: Coupled cluster CCSD energy : -199.2425162172064859
Iter. 4: Coupled cluster CCSD energy : -199.2436595282950407
Iter. 5: Coupled cluster CCSD energy : -199.2438988602316954
Iter. 6: Coupled cluster CCSD energy : -199.2439336792312474
Iter. 7: Coupled cluster CCSD energy : -199.2439323517051264
Iter. 8: Coupled cluster CCSD energy : -199.2439005522554680
Iter. 9: Coupled cluster CCSD energy : -199.2438970477768692
Iter. 10: Coupled cluster CCSD energy : -199.2438964797560743
Iter. 11: Coupled cluster CCSD energy : -199.2438957258981986
Iter. 12: Coupled cluster CCSD energy : -199.2438959245592116
Iter. 13: Coupled cluster CCSD energy : -199.2438957744561492
Iter. 14: Coupled cluster CCSD energy : -199.2438958036754570
Iter. 15: Coupled cluster CCSD energy : -199.2438958319503968
Iter. 16: Coupled cluster CCSD energy : -199.2438958674324851
Iter. 17: Coupled cluster CCSD energy : -199.2438958654788905
CCSD energy converged to within 0.10D-07 is -199.243895865479
Final 2-norm of the CC vector function: 3.92661662D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6740565528
Total RSTAR energy: -199.2554231933
Total CCSD energy: -199.2438958655
+--------------------------------------------+
! 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 0.2589814356 7.0472433473
2 0.2613066671 7.1105161148
3 0.6244366219 16.9917848341
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.984914429880376
@@ 1 2 -198.982589198389377
@@ 1 3 -198.619459243550580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0775 %
Double Excitation Contribution : 99.9225 %
||T1||/||T2|| : 0.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.012491 |
| 3 3 | 1 1 | 34 | | 0.012491 |
| 6 6 | 1 1 | 55 | | 0.013588 |
| 7 7 | 1 1 | 62 | | -0.013588 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.550138 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.550138 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.425989 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.425989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.005567
Printed all double excitations greater than 0.199922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1016 %
Double Excitation Contribution : 99.8984 %
||T1||/||T2|| : 0.0319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.012589 |
| 3 3 | 1 1 | 34 | | 0.012589 |
| 5 5 | 1 1 | 41 | | 0.014698 |
| 6 6 | 1 1 | 55 | | -0.013818 |
| 7 7 | 1 1 | 62 | | -0.013818 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.544558 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.544558 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.432766 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.432766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.006375
Printed all double excitations greater than 0.199898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6991 %
Double Excitation Contribution : 86.3009 %
||T1||/||T2|| : 0.3984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.181601 |
| 1 1 | 3 2 | 16 | | -0.096737 |
| 5 5 | 1 1 | 41 | | -0.294549 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.868162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.074025
Printed all double excitations greater than 0.185797
--------------------------
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 0.8151281279 22.1807646689
2 0.9646506736 26.2494801080
3 1.0069376195 27.4001664404
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.428767737567938
@@ 1 2 -198.279245191870643
@@ 1 3 -198.236958245952849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0119 %
Double Excitation Contribution (+/-): 0.1570 % / 2.8311 %
||T1||/||T2|| : 5.6979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.965382 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.124310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196989
Printed all double excitations greater than 0.034572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2947 %
Double Excitation Contribution (+/-): 0.3446 % / 1.3607 %
||T1||/||T2|| : 7.5922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.599305 |
| 3 3 | 1 1 | 34 | | 0.599305 |
| 6 6 | 1 1 | 55 | | 0.315152 |
| 7 7 | 1 1 | 62 | | 0.315152 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.026541 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.042265 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.026541 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.042265 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.048529 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.048529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198287
Printed all double excitations greater than 0.026117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9487 %
Double Excitation Contribution (+/-): 0.2163 % / 1.8350 %
||T1||/||T2|| : 6.9101
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 | | -0.965117 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.093238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028645
*******************************************************************************
--------------------------
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 0.0662638678 1.8031315648
2 0.6294357806 17.1278188614
3 0.9439299950 25.6856417625
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.177631997720681
@@ 2 2 -198.614460084878743
@@ 2 3 -198.299965870431748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6740 %
Double Excitation Contribution : 14.3260 %
||T1||/||T2|| : 2.4455
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 | | 0.921526 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.348407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.185121
Printed all double excitations greater than 0.075699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6428 %
Double Excitation Contribution : 86.3572 %
||T1||/||T2|| : 0.3975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.114720 |
| 5 6 | 1 1 | 38 | | 0.338441 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.890892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.073872
Printed all double excitations greater than 0.185857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3297 %
Double Excitation Contribution : 6.6703 %
||T1||/||T2|| : 3.7406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.848455 |
| 5 6 | 2 1 | 39 | | 0.459148 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.076187 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.054668 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.140033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193215
Printed all double excitations greater than 0.051654
*******************************************************************************
--------------------------
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 0.0380554767 1.0355421976
2 0.5573484030 15.1662215339
3 0.8966621482 24.3994182216
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.205840388787209
@@ 2 2 -198.686547462439080
@@ 2 3 -198.347233717263691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0401 %
Double Excitation Contribution (+/-): 0.1436 % / 2.8163 %
||T1||/||T2|| : 5.7258
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 | | 0.978877 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.147337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.034409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2471 %
Double Excitation Contribution (+/-): 2.1978 % / 69.5551 %
||T1||/||T2|| : 0.6274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.206877 |
| 5 6 | 1 1 | 38 | | 0.463884 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.802475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.106296
Printed all double excitations greater than 0.169414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7788 %
Double Excitation Contribution (+/-): 0.2782 % / 1.9430 %
||T1||/||T2|| : 6.6348
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 | | -0.811864 |
| 5 6 | 2 1 | 39 | | -0.555238 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.030231 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.067110 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | -0.046216 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.058782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029808
*******************************************************************************
--------------------------
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 0.0662638678 1.8031315648
2 0.6294357806 17.1278188614
3 0.9439299950 25.6856417625
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.177631997720681
@@ 3 2 -198.614460084878743
@@ 3 3 -198.299965870431748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6740 %
Double Excitation Contribution : 14.3260 %
||T1||/||T2|| : 2.4455
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 | | 0.921526 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.348407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.185121
Printed all double excitations greater than 0.075699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6428 %
Double Excitation Contribution : 86.3572 %
||T1||/||T2|| : 0.3975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.114720 |
| 5 7 | 1 1 | 41 | | 0.338441 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.890892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.073872
Printed all double excitations greater than 0.185857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3297 %
Double Excitation Contribution : 6.6703 %
||T1||/||T2|| : 3.7406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.848455 |
| 5 7 | 2 1 | 42 | | 0.459148 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.076187 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.054668 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.140033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193215
Printed all double excitations greater than 0.051654
*******************************************************************************
--------------------------
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 0.0380554767 1.0355421976
2 0.5573484030 15.1662215339
3 0.8966621482 24.3994182216
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.205840388787209
@@ 3 2 -198.686547462439052
@@ 3 3 -198.347233717263691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0401 %
Double Excitation Contribution (+/-): 0.1436 % / 2.8163 %
||T1||/||T2|| : 5.7258
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 | | 0.978877 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.147337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.034409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.2471 %
Double Excitation Contribution (+/-): 2.1978 % / 69.5551 %
||T1||/||T2|| : 0.6274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.206877 |
| 5 7 | 1 1 | 41 | | 0.463884 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.802475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.106296
Printed all double excitations greater than 0.169414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7788 %
Double Excitation Contribution (+/-): 0.2782 % / 1.9430 %
||T1||/||T2|| : 6.6348
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 | | -0.811864 |
| 5 7 | 2 1 | 42 | | -0.555238 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.030231 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.067110 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | -0.046216 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.058782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029808
*******************************************************************************
--------------------------
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 0.2589810373 7.0472325089
2 0.7486752027 20.3724885892
3 1.0456841958 28.4545144154
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.984914828186646
@@ 4 2 -198.495220662777626
@@ 4 3 -198.198211669635469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0393 %
Double Excitation Contribution : 99.9607 %
||T1||/||T2|| : 0.0198
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 | | -0.008900 |
| 3 2 | 1 1 | 7 | | -0.008900 |
| 6 7 | 1 1 | 31 | | 0.009680 |
| 7 6 | 1 1 | 24 | | 0.009680 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.783969 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.607048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.003967
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2556 %
Double Excitation Contribution : 99.7444 %
||T1||/||T2|| : 0.0506
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 | | -0.028866 |
| 3 2 | 1 1 | 7 | | -0.028866 |
| 6 7 | 1 1 | 31 | | -0.019804 |
| 7 6 | 1 1 | 24 | | -0.019804 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.582819 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.759993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.010111
Printed all double excitations greater than 0.199744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3403 %
Double Excitation Contribution : 6.6597 %
||T1||/||T2|| : 3.7438
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 | | 0.652773 |
| 3 2 | 1 1 | 7 | | -0.652771 |
| 6 7 | 1 1 | 31 | | 0.199536 |
| 7 6 | 1 1 | 24 | | -0.199536 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | 416 | -0.071608 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | 2168 | 0.071609 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.126565 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.126566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.193226
Printed all double excitations greater than 0.051613
*******************************************************************************
--------------------------
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 0.2557417204 6.9590862113
2 0.6649826231 18.0950976502
3 1.0133574171 27.5748580178
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.988154145117193
@@ 4 2 -198.578913242375506
@@ 4 3 -198.230538448414478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1515 %
Double Excitation Contribution (+/-): 0.0605 % / 99.7880 %
||T1||/||T2|| : 0.0390
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 | | 0.016475 |
| 3 2 | 1 1 | 7 | | -0.016475 |
| 6 7 | 1 1 | 31 | | -0.019730 |
| 7 6 | 1 1 | 24 | | 0.019730 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.800659 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.583046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.007784
Printed all double excitations greater than 0.199848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7298 %
Double Excitation Contribution (+/-): 0.0930 % / 99.1771 %
||T1||/||T2|| : 0.0857
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 | | 0.048998 |
| 3 2 | 1 1 | 7 | | -0.048998 |
| 6 7 | 1 1 | 31 | | 0.032452 |
| 7 6 | 1 1 | 24 | | -0.032452 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.557168 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.776005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.017086
Printed all double excitations greater than 0.199269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0592 %
Double Excitation Contribution (+/-): 0.2619 % / 1.6790 %
||T1||/||T2|| : 7.1080
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 | | 0.646049 |
| 3 2 | 1 1 | 7 | | 0.646049 |
| 6 7 | 1 1 | 31 | | 0.267665 |
| 7 6 | 1 1 | 24 | | 0.267665 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.043359 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.043359 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.059070 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.059070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027863
*******************************************************************************
--------------------------
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 0.4628418147 12.5945664484
2 0.7794053488 21.2086984023
3 0.9391877742 25.5565993683
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.781054050771104
@@ 5 2 -198.464490516650386
@@ 5 3 -198.304708091305315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6843 %
Double Excitation Contribution : 7.3157 %
||T1||/||T2|| : 3.5594
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 | | 0.913087 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.102610 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.101515 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.112694 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.112694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.192545
Printed all double excitations greater than 0.054095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3743 %
Double Excitation Contribution : 92.6257 %
||T1||/||T2|| : 0.2822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.243602 |
| 5 1 | 1 2 | 15 | | 0.111778 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.637904 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.637904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.054311
Printed all double excitations greater than 0.192484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.0907 %
Double Excitation Contribution : 32.9093 %
||T1||/||T2|| : 1.4278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.778278 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.450202 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.177272 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.177272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.163818
Printed all double excitations greater than 0.114733
*******************************************************************************
--------------------------
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 0.0624420321 1.6991341265
2 0.2675333830 7.2799536739
3 0.8973853314 24.4190970371
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.181453833372274
@@ 5 2 -198.976362482474372
@@ 5 3 -198.346510534080579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5306 %
Double Excitation Contribution (+/-): 0.1006 % / 0.3687 %
||T1||/||T2|| : 14.5622
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 | | 0.990102 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003417 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.008598 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.007104 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012997 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.005996 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003125 |
| 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004586 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.007996 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003334 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003635 |
| 5 1 1 1 | 10 6 1 1 | 10 6 | (-) 355 | -0.002834 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011906 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.008979 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.007252 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003422 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.002822 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005033 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005033 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.006959 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004425 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003513 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003513 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010731 |
| 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002970 |
| 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002970 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011885 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004207 |
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003336 |
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003336 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003154 |
| 5 1 1 1 | 2 13 2 2 | 16 26 | (-) 1741 | -0.002964 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.007996 |
| 6 1 2 1 | 7 8 1 2 | 35 21 | (-) 1415 | 0.002758 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.003710 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003315 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003301 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.002951 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003932 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004016 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005025 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003168 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003758 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003274 |
| 7 1 3 1 | 7 8 1 2 | 42 21 | (-) 1422 | 0.002758 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.002951 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003932 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003519 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004016 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005025 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003168 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003758 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003274 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004108 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007364 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004055 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004108 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007364 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006142 |
| 1 2 5 2 | 12 4 1 1 | 54 30 | (-) 2055 | -0.002952 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004913 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006672 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.002802 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003343 |
| 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.003091 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006142 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004913 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006672 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.002802 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003343 |
| 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.003091 |
| 1 3 5 3 | 5 4 1 1 | 47 37 | (-) 2531 | -0.002952 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005589 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003561 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.002857 |
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.002816 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003592 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003249 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006131 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.008243 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003547 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.004617 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003091 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003901 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003514 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004129 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007095 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006131 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.008243 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003547 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.004617 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003091 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003901 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003514 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003249 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004129 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007095 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | 0.003234 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003234 |
| 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.003000 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007203 |
| 2 2 5 1 | 7 4 1 2 | 38 11 | (-) 5270 | 0.003244 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003199 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003199 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004287 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003806 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.007849 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003291 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.003864 |
| 6 1 1 2 | 2 4 2 1 | 9 18 | (-) 5619 | 0.002747 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003497 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (+) 5480 | -0.002767 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003656 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.004311 |
| 6 4 1 3 | 2 2 2 1 | 9 29 | (-) 6213 | -0.002747 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.002807 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003658 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003386 |
| 6 5 1 6 | 2 5 2 1 | 9 42 | (-) 6915 | -0.002806 |
| 2 5 5 6 | 7 3 1 1 | 38 40 | (-) 6836 | -0.002873 |
| 6 8 1 7 | 2 1 2 1 | 9 52 | (-) 7455 | -0.002806 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003234 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | -0.003234 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003199 |
| 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.003000 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007203 |
| 4 3 6 1 | 3 4 1 2 | 41 11 | (-) 8189 | 0.003244 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003199 |
| 7 4 1 2 | 2 1 2 1 | 9 15 | (-) 8373 | -0.002747 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004287 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003806 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.007849 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003291 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.003864 |
| 7 1 1 3 | 2 4 2 1 | 9 21 | (-) 8697 | -0.002747 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003497 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (+) 8558 | -0.002767 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003656 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.004311 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.002807 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003658 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003386 |
| 7 8 1 6 | 2 2 2 1 | 9 39 | (-) 9669 | -0.002806 |
| 7 5 1 7 | 2 5 2 1 | 9 45 | (-) 9993 | 0.002806 |
| 4 5 6 7 | 3 3 1 1 | 41 43 | (-) 9917 | -0.002873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.002740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2506 %
Double Excitation Contribution (+/-): 0.0591 % / 99.6903 %
||T1||/||T2|| : 0.0501
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 | | 0.022238 |
| 3 7 | 1 1 | 63 | | 0.022238 |
| 5 1 | 1 1 | 1 | | 0.011147 |
| 5 1 | 1 2 | 15 | | 0.026160 |
| 6 2 | 1 1 | 29 | | -0.015804 |
| 7 3 | 1 1 | 36 | | -0.015804 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.700492 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.010012
Printed all double excitations greater than 0.199749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1924 %
Double Excitation Contribution (+/-): 0.1589 % / 3.6487 %
||T1||/||T2|| : 5.0263
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 | | -0.198522 |
| 3 7 | 1 1 | 63 | | -0.198522 |
| 5 1 | 1 1 | 1 | | -0.917599 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | -0.148538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196155
Printed all double excitations greater than 0.039026
*******************************************************************************
--------------------------
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 0.1036533243 2.8205504322
2 0.5901731577 16.0594285451
3 0.8944223348 24.3384697987
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.140242541178850
@@ 6 2 -198.653722707759528
@@ 6 3 -198.349473530662493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9340 %
Double Excitation Contribution : 20.0660 %
||T1||/||T2|| : 1.9959
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 | | 0.890320 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.421883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.178812
Printed all double excitations greater than 0.089590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8352 %
Double Excitation Contribution : 80.1648 %
||T1||/||T2|| : 0.4974
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 | | -0.118403 |
| 5 2 | 1 1 | 15 | | 0.419428 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.855820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.089073
Printed all double excitations greater than 0.179070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0564 %
Double Excitation Contribution : 6.9436 %
||T1||/||T2|| : 3.6608
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 | | 0.944814 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.155991 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.061820 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.068809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.192931
Printed all double excitations greater than 0.052702
*******************************************************************************
--------------------------
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 0.0904268671 2.4606402246
2 0.5093146689 13.8591571398
3 0.8644910481 23.5239980549
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.153468998340259
@@ 6 2 -198.734581196556036
@@ 6 3 -198.379404817418049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7640 %
Double Excitation Contribution (+/-): 0.1180 % / 4.1180 %
||T1||/||T2|| : 4.7547
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 | | 0.972889 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.187136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1364 %
Double Excitation Contribution (+/-): 1.5790 % / 59.2845 %
||T1||/||T2|| : 0.8019
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 | | -0.209259 |
| 5 2 | 1 1 | 15 | | 0.569719 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.737684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.125118
Printed all double excitations greater than 0.156030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8878 %
Double Excitation Contribution (+/-): 0.3898 % / 1.7224 %
||T1||/||T2|| : 6.8077
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 | | 0.942553 |
| 5 2 | 2 1 | 16 | | 0.281779 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.073218 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.033462 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.043072 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.047446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197877
Printed all double excitations greater than 0.029067
*******************************************************************************
--------------------------
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 0.1036533243 2.8205504322
2 0.5901731577 16.0594285451
3 0.8944223348 24.3384697987
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.140242541178850
@@ 7 2 -198.653722707759528
@@ 7 3 -198.349473530662493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9340 %
Double Excitation Contribution : 20.0660 %
||T1||/||T2|| : 1.9959
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 | | 0.890320 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.421883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.178812
Printed all double excitations greater than 0.089590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8352 %
Double Excitation Contribution : 80.1648 %
||T1||/||T2|| : 0.4974
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 | | -0.118403 |
| 5 3 | 1 1 | 18 | | 0.419428 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.855820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.089073
Printed all double excitations greater than 0.179070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0564 %
Double Excitation Contribution : 6.9436 %
||T1||/||T2|| : 3.6608
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 | | 0.944814 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.155991 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.061820 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.068809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.192931
Printed all double excitations greater than 0.052702
*******************************************************************************
--------------------------
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 0.0904268671 2.4606402246
2 0.5093146689 13.8591571398
3 0.8644910481 23.5239980549
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.153468998340259
@@ 7 2 -198.734581196556036
@@ 7 3 -198.379404817418049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7640 %
Double Excitation Contribution (+/-): 0.1180 % / 4.1180 %
||T1||/||T2|| : 4.7547
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 | | 0.972889 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.187136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1364 %
Double Excitation Contribution (+/-): 1.5790 % / 59.2845 %
||T1||/||T2|| : 0.8019
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 | | -0.209259 |
| 5 3 | 1 1 | 18 | | 0.569719 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.737684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.125118
Printed all double excitations greater than 0.156030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8878 %
Double Excitation Contribution (+/-): 0.3898 % / 1.7224 %
||T1||/||T2|| : 6.8077
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 | | 0.942553 |
| 5 3 | 2 1 | 19 | | 0.281779 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.073218 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.033462 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.043072 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.047446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.197877
Printed all double excitations greater than 0.029067
*******************************************************************************
--------------------------
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 0.2650106678 7.2113071006
2 0.7402373958 20.1428841833
3 1.0001085980 27.2143393132
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.978885197703733
@@ 8 2 -198.503658469691629
@@ 8 3 -198.243787267431514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0426 %
Double Excitation Contribution : 99.9574 %
||T1||/||T2|| : 0.0206
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 | | -0.011212 |
| 3 6 | 1 1 | 24 | | 0.011212 |
| 6 3 | 1 1 | 14 | | 0.007948 |
| 7 2 | 1 1 | 7 | | -0.007948 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701445 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.004127
Printed all double excitations greater than 0.199957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2822 %
Double Excitation Contribution : 99.7178 %
||T1||/||T2|| : 0.0532
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 | | -0.031495 |
| 3 6 | 1 1 | 24 | | -0.031495 |
| 6 3 | 1 1 | 14 | | -0.019136 |
| 7 2 | 1 1 | 7 | | -0.019136 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.676810 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.676810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.010624
Printed all double excitations greater than 0.199718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2598 %
Double Excitation Contribution : 5.7402 %
||T1||/||T2|| : 4.0523
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 | | 0.675055 |
| 3 6 | 1 1 | 24 | | -0.675051 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.115094 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.115095 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.052483 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.052484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194175
Printed all double excitations greater than 0.047917
*******************************************************************************
--------------------------
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 0.2665202929 7.2523860889
2 0.6544369831 17.8081361884
3 0.9733526195 26.4862721002
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.977375572614534
@@ 8 2 -198.589458882376448
@@ 8 3 -198.270543246006838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1683 %
Double Excitation Contribution (+/-): 0.0592 % / 99.7725 %
||T1||/||T2|| : 0.0411
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 | | -0.022232 |
| 3 6 | 1 1 | 24 | | -0.022232 |
| 6 3 | 1 1 | 14 | | 0.015765 |
| 7 2 | 1 1 | 7 | | 0.015765 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700816 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.008206
Printed all double excitations greater than 0.199832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7501 %
Double Excitation Contribution (+/-): 0.0946 % / 99.1552 %
||T1||/||T2|| : 0.0869
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 | | -0.049918 |
| 3 6 | 1 1 | 24 | | 0.049918 |
| 6 3 | 1 1 | 14 | | -0.032621 |
| 7 2 | 1 1 | 7 | | 0.032621 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.674949 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.674949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.017322
Printed all double excitations greater than 0.199248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2505 %
Double Excitation Contribution (+/-): 0.3240 % / 1.4255 %
||T1||/||T2|| : 7.4939
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 | | 0.678434 |
| 3 6 | 1 1 | 24 | | 0.678434 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.056151 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.056151 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.030619 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (-) 3317 | 0.030698 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.030619 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (-) 6395 | 0.030698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026454
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 : -199.2438958654788905
Iter. 1: Coupled cluster CC3 energy : -199.2725990109481700
Iter. 2: Coupled cluster CC3 energy : -199.2691506455136903
Iter. 3: Coupled cluster CC3 energy : -199.2733714761616568
Iter. 4: Coupled cluster CC3 energy : -199.2737866973697294
Iter. 5: Coupled cluster CC3 energy : -199.2737051074380474
Iter. 6: Coupled cluster CC3 energy : -199.2737715119458244
Iter. 7: Coupled cluster CC3 energy : -199.2737425560157760
Iter. 8: Coupled cluster CC3 energy : -199.2737456528367943
Iter. 9: Coupled cluster CC3 energy : -199.2737485328304956
Iter. 10: Coupled cluster CC3 energy : -199.2737473098909220
Iter. 11: Coupled cluster CC3 energy : -199.2737488725347532
Iter. 12: Coupled cluster CC3 energy : -199.2737489677626570
Iter. 13: Coupled cluster CC3 energy : -199.2737492842834399
Iter. 14: Coupled cluster CC3 energy : -199.2737486862854439
Iter. 15: Coupled cluster CC3 energy : -199.2737488562010242
Iter. 16: Coupled cluster CC3 energy : -199.2737489727148272
Iter. 17: Coupled cluster CC3 energy : -199.2737490230560127
Iter. 18: Coupled cluster CC3 energy : -199.2737490207053952
CC3 energy converged to within 0.10D-07 is -199.273749020705
Final 2-norm of the CC vector function: 8.48675945D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6740565528
Total RSTAR energy: -199.2438958655
Total CC3 energy: -199.2737490207
+--------------------------------------------+
! 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= 0.624437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1245825370 3.3900632807
2 0.1285559398 3.4981850708
3 0.5055205286 13.7559133293
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.149166483686912
@@ 1 2 -199.145193080888788
@@ 1 3 -198.768228492121352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0477 %
Double Excitation Contribution : 99.9523 %
||T1||/||T2|| : 0.0219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.009095 |
| 3 3 | 1 1 | 34 | | 0.009095 |
| 6 6 | 1 1 | 55 | | 0.010612 |
| 6 6 | 4 1 | 58 | | -0.004443 |
| 7 7 | 1 1 | 62 | | -0.010612 |
| 7 7 | 4 1 | 65 | | 0.004443 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.564649 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.564649 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.406473 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.406473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.004370
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0638 %
Double Excitation Contribution : 99.9362 %
||T1||/||T2|| : 0.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.009305 |
| 3 3 | 1 1 | 34 | | 0.009305 |
| 5 5 | 1 1 | 41 | | 0.011646 |
| 6 6 | 1 1 | 55 | | -0.010836 |
| 7 7 | 1 1 | 62 | | -0.010836 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.551725 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.551725 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.423403 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.423403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.005052
Printed all double excitations greater than 0.199936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.2451 %
Double Excitation Contribution : 92.7549 %
||T1||/||T2|| : 0.2795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.131251 |
| 1 1 | 3 2 | 16 | | -0.074603 |
| 5 5 | 1 1 | 41 | | -0.211498 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.201389 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.201389 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.778922 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.292264 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.292264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.053833
Printed all double excitations greater than 0.192619
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127837 3.478634
2 0.131726 3.584435
3 0.510039 13.878866
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127717 3.475347
2 0.131609 3.581272
3 0.509874 13.874376
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127721 3.475465
2 0.131614 3.581388
3 0.509879 13.874514
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.763869982468037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0486 %
Double Excitation Contribution : 99.9514 %
||T1||/||T2|| : 0.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.009203 |
| 3 3 | 1 1 | 34 | | 0.009203 |
| 6 6 | 1 1 | 55 | | 0.010707 |
| 6 6 | 4 1 | 58 | | -0.004442 |
| 7 7 | 1 1 | 62 | | -0.010707 |
| 7 7 | 4 1 | 65 | | 0.004442 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.563751 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.563751 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.407631 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.407631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.004407
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0647 %
Double Excitation Contribution : 99.9353 %
||T1||/||T2|| : 0.0254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.009415 |
| 3 3 | 1 1 | 34 | | 0.009415 |
| 5 5 | 1 1 | 41 | | 0.011662 |
| 6 6 | 1 1 | 55 | | -0.010930 |
| 7 7 | 1 1 | 62 | | -0.010930 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.551231 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.551231 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.423975 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.423975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.005086
Printed all double excitations greater than 0.199935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4353 %
Double Excitation Contribution : 92.5647 %
||T1||/||T2|| : 0.2834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.133724 |
| 1 1 | 3 2 | 16 | | -0.075718 |
| 5 5 | 1 1 | 41 | | -0.213833 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.194901 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.194901 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.787407 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.283390 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.283390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.054535
Printed all double excitations greater than 0.192421
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137037 3.728958
2 0.140716 3.829079
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136829 3.723306
2 0.140513 3.823562
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136834 3.723431
2 0.140518 3.823684
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.133231223787448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0508 %
Double Excitation Contribution : 99.9492 %
||T1||/||T2|| : 0.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.009489 |
| 3 3 | 1 1 | 34 | | 0.009489 |
| 6 6 | 1 1 | 55 | | 0.010967 |
| 7 7 | 1 1 | 62 | | -0.010967 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.561481 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.561481 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.410528 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.410528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.004506
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0670 %
Double Excitation Contribution : 99.9330 %
||T1||/||T2|| : 0.0259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.009705 |
| 3 3 | 1 1 | 34 | | 0.009705 |
| 5 5 | 1 1 | 41 | | 0.011741 |
| 6 6 | 1 1 | 55 | | -0.011168 |
| 7 7 | 1 1 | 62 | | -0.011168 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.549956 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.549956 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.425442 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.425442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.005177
Printed all double excitations greater than 0.199933
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136917 3.725689
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.136832454626955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0508 %
Double Excitation Contribution : 99.9492 %
||T1||/||T2|| : 0.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.009489 |
| 3 3 | 1 1 | 34 | | 0.009489 |
| 6 6 | 1 1 | 55 | | 0.010967 |
| 7 7 | 1 1 | 62 | | -0.010967 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.561481 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.561481 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.410528 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.410528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.004506
Printed all double excitations greater than 0.199949
--------------------------
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= 1.006938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8110007451 22.0684528681
2 0.9593250276 26.1045619074
3 0.9776370917 26.6028585190
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.462748275654548
@@ 1 2 -198.314423993137154
@@ 1 3 -198.296111929048919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4879 %
Double Excitation Contribution (+/-): 0.1932 % / 4.3189 %
||T1||/||T2|| : 4.6003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.959061 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.162731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195436
Printed all double excitations greater than 0.042484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2911 %
Double Excitation Contribution (+/-): 0.4718 % / 3.2371 %
||T1||/||T2|| : 5.0953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.594956 |
| 3 3 | 1 1 | 34 | | 0.594956 |
| 6 6 | 1 1 | 55 | | 0.310934 |
| 7 7 | 1 1 | 62 | | 0.310934 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.085376 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.085376 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.059328 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.059328 |
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.044431 |
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.044431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196256
Printed all double excitations greater than 0.038517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5298 %
Double Excitation Contribution (+/-): 32.5137 % / 61.9565 %
||T1||/||T2|| : 0.2419
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 | | -0.223355 |
| 5 5 | 1 1 | 41 | | 0.064636 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.396778 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.351063 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.396780 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.351064 |
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.386506 |
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.386508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.047031
Printed all double excitations greater than 0.194392
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.977637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811171 22.073074
2 0.959400 26.106599
3 0.978658 26.630643
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.978658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811169 22.073030
2 0.959401 26.106633
3 0.978624 26.629716
Converged root to diff. 0.000034 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.295124922088092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5014 %
Double Excitation Contribution (+/-): 0.1928 % / 4.3059 %
||T1||/||T2|| : 4.6075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.959092 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.162475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3211 %
Double Excitation Contribution (+/-): 0.4703 % / 3.2086 %
||T1||/||T2|| : 5.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.595113 |
| 3 3 | 1 1 | 34 | | 0.595113 |
| 6 6 | 1 1 | 55 | | 0.311030 |
| 7 7 | 1 1 | 62 | | 0.311030 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.084915 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.084915 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.059151 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.059151 |
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.044261 |
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.044261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196287
Printed all double excitations greater than 0.038361
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7885 %
Double Excitation Contribution (+/-): 32.3384 % / 61.8731 %
||T1||/||T2|| : 0.2479
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 | | -0.229369 |
| 5 5 | 1 1 | 41 | | 0.063208 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.395680 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.350689 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.395682 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.350691 |
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.386484 |
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.386485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.048119
Printed all double excitations greater than 0.194125
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= 0.959401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.811273 22.075852
2 0.959448 26.107896
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.314301470150667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5094 %
Double Excitation Contribution (+/-): 0.1925 % / 4.2980 %
||T1||/||T2|| : 4.6118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.959118 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.162316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195458
Printed all double excitations greater than 0.042382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3432 %
Double Excitation Contribution (+/-): 0.4679 % / 3.1890 %
||T1||/||T2|| : 5.1328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.595228 |
| 3 3 | 1 1 | 34 | | 0.595228 |
| 6 6 | 1 1 | 55 | | 0.311054 |
| 7 7 | 1 1 | 62 | | 0.311054 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.084565 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.084565 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.059089 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.059089 |
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.044106 |
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.044106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.196309
Printed all double excitations greater than 0.038246
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.811273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.812087 22.098010
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.812087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.812086 22.097979
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.461663216771257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5749 %
Double Excitation Contribution (+/-): 0.1903 % / 4.2348 %
||T1||/||T2|| : 4.6474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.959276 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.160994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195525
Printed all double excitations greater than 0.042072
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.943930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0541971365 1.4747791056
2 0.4960356188 13.4978158054
3 0.9328138501 25.3831560719
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.219551884160069
@@ 2 2 -198.777713401892242
@@ 2 3 -198.340935170589148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0366 %
Double Excitation Contribution : 22.9634 %
||T1||/||T2|| : 1.8316
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 | | 0.873854 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.453660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.175541
Printed all double excitations greater than 0.095840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9886 %
Double Excitation Contribution : 81.0114 %
||T1||/||T2|| : 0.4841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.092643 |
| 5 6 | 1 1 | 38 | | 0.419527 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.867394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.087152
Printed all double excitations greater than 0.180013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1159 %
Double Excitation Contribution : 29.8841 %
||T1||/||T2|| : 1.5318
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 | | 0.793253 |
| 5 6 | 2 1 | 39 | | 0.256439 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.326031 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.147644 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.273539 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.228287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.167470
Printed all double excitations greater than 0.109333
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.932814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054276 1.476915
2 0.496474 13.509733
3 0.932907 25.385679
Converged root to diff. -0.000093 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.340842450042686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0662 %
Double Excitation Contribution : 22.9338 %
||T1||/||T2|| : 1.8331
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 | | 0.874023 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.453341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.175575
Printed all double excitations greater than 0.095778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9761 %
Double Excitation Contribution : 81.0239 %
||T1||/||T2|| : 0.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.092723 |
| 5 6 | 1 1 | 38 | | 0.419350 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.867416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.087123
Printed all double excitations greater than 0.180027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4261 %
Double Excitation Contribution : 29.5739 %
||T1||/||T2|| : 1.5432
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 | | 0.794729 |
| 5 6 | 2 1 | 39 | | 0.257996 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.323318 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.147550 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.271411 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.227987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.167841
Printed all double excitations greater than 0.108764
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.057065 1.552821
2 0.511269 13.912347
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056978 1.550449
2 0.510832 13.900445
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056980 1.550517
2 0.510845 13.900807
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.762903741422008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0172 %
Double Excitation Contribution : 21.9828 %
||T1||/||T2|| : 1.8839
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 | | 0.879429 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.443012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.176655
Printed all double excitations greater than 0.093772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5425 %
Double Excitation Contribution : 81.4575 %
||T1||/||T2|| : 0.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.095309 |
| 5 6 | 1 1 | 38 | | 0.413151 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.868384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.086122
Printed all double excitations greater than 0.180508
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.056980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059408 1.616570
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.059408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059396 1.616254
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.214352791904133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7806 %
Double Excitation Contribution : 21.2194 %
||T1||/||T2|| : 1.9268
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 | | 0.883744 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.434540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.177517
Printed all double excitations greater than 0.092129
*******************************************************************************
--------------------------
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= 0.896662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0340297302 0.9259960627
2 0.4168633423 11.3434285704
3 0.8863360134 24.1184297988
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.239719290516774
@@ 2 2 -198.856885678405405
@@ 2 3 -198.387413007341820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0197 %
Double Excitation Contribution (+/-): 0.1360 % / 4.8443 %
||T1||/||T2|| : 4.3680
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 | | 0.968776 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.202458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3043 %
Double Excitation Contribution (+/-): 2.0197 % / 61.6760 %
||T1||/||T2|| : 0.7550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.158428 |
| 5 6 | 1 1 | 38 | | 0.568541 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.761286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.120506
Printed all double excitations greater than 0.159619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4325 %
Double Excitation Contribution (+/-): 0.3355 % / 5.2320 %
||T1||/||T2|| : 4.1184
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 | | -0.805471 |
| 5 6 | 2 1 | 39 | | -0.534523 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.076372 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.135843 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | -0.081337 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | (-) 6637 | 0.057075 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.079982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194353
Printed all double excitations greater than 0.047191
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.886336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.034082 0.927419
2 0.417290 11.355027
3 0.886387 24.119811
Converged root to diff. -0.000051 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.387362253466392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0269 %
Double Excitation Contribution (+/-): 0.1360 % / 4.8371 %
||T1||/||T2|| : 4.3713
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 | | 0.968813 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.202289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.044601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.2925 %
Double Excitation Contribution (+/-): 2.0208 % / 61.6866 %
||T1||/||T2|| : 0.7548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.158588 |
| 5 6 | 1 1 | 38 | | 0.568374 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.761313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.120487
Printed all double excitations greater than 0.159634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4520 %
Double Excitation Contribution (+/-): 0.3350 % / 5.2130 %
||T1||/||T2|| : 4.1261
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 | | -0.805583 |
| 5 6 | 2 1 | 39 | | -0.534532 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | -0.076130 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | -0.135511 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | -0.081197 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | (-) 6637 | 0.056969 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.079877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194373
Printed all double excitations greater than 0.047108
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036237 0.986064
2 0.433838 11.805332
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036170 0.984231
2 0.433332 11.791562
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036171 0.984265
2 0.433347 11.791965
Converged root to diff. -0.000015 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.840402253300994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2874 %
Double Excitation Contribution (+/-): 0.1361 % / 4.5765 %
||T1||/||T2|| : 4.4966
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 | | 0.970165 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.196113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195230
Printed all double excitations greater than 0.043417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7828 %
Double Excitation Contribution (+/-): 2.0509 % / 62.1664 %
||T1||/||T2|| : 0.7465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.164481 |
| 5 6 | 1 1 | 38 | | 0.561292 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.762896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.119637
Printed all double excitations greater than 0.160271
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.036171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037734 1.026805
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.037734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037734 1.026784
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.236015395364149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4545 %
Double Excitation Contribution (+/-): 0.1362 % / 4.4093 %
||T1||/||T2|| : 4.5825
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 | | 0.971031 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.192046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042640
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.943930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0541971365 1.4747791056
2 0.4960356188 13.4978158054
3 0.9328138501 25.3831560719
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.219551884160097
@@ 3 2 -198.777713401892242
@@ 3 3 -198.340935170589148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0366 %
Double Excitation Contribution : 22.9634 %
||T1||/||T2|| : 1.8316
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 | | 0.873854 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.453660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.175541
Printed all double excitations greater than 0.095840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9886 %
Double Excitation Contribution : 81.0114 %
||T1||/||T2|| : 0.4841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.092643 |
| 5 7 | 1 1 | 41 | | 0.419527 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.867394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.087152
Printed all double excitations greater than 0.180013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1159 %
Double Excitation Contribution : 29.8841 %
||T1||/||T2|| : 1.5318
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 | | 0.793253 |
| 5 7 | 2 1 | 42 | | 0.256439 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.326031 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.147644 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.273539 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.228287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.167470
Printed all double excitations greater than 0.109333
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.932814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054276 1.476915
2 0.496474 13.509733
3 0.932907 25.385679
Converged root to diff. -0.000093 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.340842450042686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0662 %
Double Excitation Contribution : 22.9338 %
||T1||/||T2|| : 1.8331
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 | | 0.874023 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.453341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.175575
Printed all double excitations greater than 0.095778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9761 %
Double Excitation Contribution : 81.0239 %
||T1||/||T2|| : 0.4839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.092723 |
| 5 7 | 1 1 | 41 | | 0.419350 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.867416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.087123
Printed all double excitations greater than 0.180027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4261 %
Double Excitation Contribution : 29.5739 %
||T1||/||T2|| : 1.5432
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 | | 0.794729 |
| 5 7 | 2 1 | 42 | | 0.257996 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.323318 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.147550 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.271411 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.227987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.167841
Printed all double excitations greater than 0.108764
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.057065 1.552821
2 0.511269 13.912347
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056978 1.550449
2 0.510832 13.900445
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056980 1.550517
2 0.510845 13.900807
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.762903741422008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0172 %
Double Excitation Contribution : 21.9828 %
||T1||/||T2|| : 1.8839
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 | | 0.879429 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.443012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.176655
Printed all double excitations greater than 0.093772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5425 %
Double Excitation Contribution : 81.4575 %
||T1||/||T2|| : 0.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.095309 |
| 5 7 | 1 1 | 41 | | 0.413151 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.868384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.086122
Printed all double excitations greater than 0.180508
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.056980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059408 1.616570
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.059408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.059396 1.616254
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.214352791904133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7806 %
Double Excitation Contribution : 21.2194 %
||T1||/||T2|| : 1.9268
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 | | 0.883744 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.434540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.177517
Printed all double excitations greater than 0.092129
*******************************************************************************
--------------------------
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= 0.896662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0340297302 0.9259960627
2 0.4168633423 11.3434285704
3 0.8863360134 24.1184297988
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.239719290516774
@@ 3 2 -198.856885678405405
@@ 3 3 -198.387413007341820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0197 %
Double Excitation Contribution (+/-): 0.1360 % / 4.8443 %
||T1||/||T2|| : 4.3680
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 | | 0.968776 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.202458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.194956
Printed all double excitations greater than 0.044633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3043 %
Double Excitation Contribution (+/-): 2.0197 % / 61.6760 %
||T1||/||T2|| : 0.7550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.158428 |
| 5 7 | 1 1 | 41 | | 0.568541 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.761286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.120506
Printed all double excitations greater than 0.159619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4325 %
Double Excitation Contribution (+/-): 0.3355 % / 5.2320 %
||T1||/||T2|| : 4.1184
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 | | -0.805471 |
| 5 7 | 2 1 | 42 | | -0.534523 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.076372 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.135843 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | -0.081337 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | (-) 6844 | 0.057075 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.079982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194353
Printed all double excitations greater than 0.047191
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.886336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.034082 0.927419
2 0.417290 11.355027
3 0.886387 24.119811
Converged root to diff. -0.000051 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.387362253466392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0269 %
Double Excitation Contribution (+/-): 0.1360 % / 4.8371 %
||T1||/||T2|| : 4.3713
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 | | 0.968813 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.202289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.044601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.2925 %
Double Excitation Contribution (+/-): 2.0208 % / 61.6866 %
||T1||/||T2|| : 0.7548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.158588 |
| 5 7 | 1 1 | 41 | | 0.568374 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.761313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.120487
Printed all double excitations greater than 0.159634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4520 %
Double Excitation Contribution (+/-): 0.3350 % / 5.2130 %
||T1||/||T2|| : 4.1261
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 | | -0.805583 |
| 5 7 | 2 1 | 42 | | -0.534532 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | -0.076130 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | -0.135511 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | -0.081197 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | (-) 6844 | 0.056969 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.079877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.194373
Printed all double excitations greater than 0.047108
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036237 0.986064
2 0.433838 11.805332
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036170 0.984231
2 0.433332 11.791562
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.036171 0.984265
2 0.433347 11.791965
Converged root to diff. -0.000015 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.840402253300994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.9843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2874 %
Double Excitation Contribution (+/-): 0.1361 % / 4.5765 %
||T1||/||T2|| : 4.4966
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 | | 0.970165 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.196113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195230
Printed all double excitations greater than 0.043417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7828 %
Double Excitation Contribution (+/-): 2.0509 % / 62.1664 %
||T1||/||T2|| : 0.7465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.164481 |
| 5 7 | 1 1 | 41 | | 0.561292 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.762896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.119637
Printed all double excitations greater than 0.160271
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.036171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037734 1.026805
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.037734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.037734 1.026784
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.236015395364149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4545 %
Double Excitation Contribution (+/-): 0.1362 % / 4.4093 %
||T1||/||T2|| : 4.5825
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 | | 0.971031 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.192046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042640
*******************************************************************************
--------------------------
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= 1.045684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1113857874 3.0309614568
2 0.4790498433 13.0356093427
3 0.9861746942 26.8351785026
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.162363233293661
@@ 4 2 -198.794699177370035
@@ 4 3 -198.287574326485725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0225 %
Double Excitation Contribution : 99.9775 %
||T1||/||T2|| : 0.0150
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 | | -0.006141 |
| 3 2 | 1 1 | 7 | | -0.006141 |
| 6 7 | 1 1 | 31 | | 0.007249 |
| 6 7 | 4 1 | 34 | | -0.003175 |
| 7 6 | 1 1 | 24 | | 0.007249 |
| 7 6 | 4 1 | 27 | | -0.003175 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.810920 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.570742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.002997
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0428 %
Double Excitation Contribution : 99.9572 %
||T1||/||T2|| : 0.0207
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 | | -0.011359 |
| 3 2 | 1 1 | 7 | | -0.011359 |
| 6 7 | 1 1 | 31 | | -0.007152 |
| 7 6 | 1 1 | 24 | | -0.007152 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.564505 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.803197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.004138
Printed all double excitations greater than 0.199957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1745 %
Double Excitation Contribution : 99.8255 %
||T1||/||T2|| : 0.0418
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 | | -0.027577 |
| 3 2 | 1 1 | 7 | | 0.027577 |
| 6 7 | 1 1 | 31 | | -0.009534 |
| 7 6 | 1 1 | 24 | | 0.009534 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.476954 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.476954 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.500308 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.500309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.008355
Printed all double excitations greater than 0.199825
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.986175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113434 3.086701
2 0.484991 13.197264
3 0.988243 26.891459
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.988243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113364 3.084796
2 0.484790 13.191798
3 0.988172 26.889534
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.285576788489351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0227 %
Double Excitation Contribution : 99.9773 %
||T1||/||T2|| : 0.0151
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 | | -0.006189 |
| 3 2 | 1 1 | 7 | | -0.006189 |
| 6 7 | 1 1 | 31 | | 0.007299 |
| 6 7 | 4 1 | 34 | | -0.003173 |
| 7 6 | 1 1 | 24 | | 0.007299 |
| 7 6 | 4 1 | 27 | | -0.003173 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.809854 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.572208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.003014
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0449 %
Double Excitation Contribution : 99.9551 %
||T1||/||T2|| : 0.0212
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 | | -0.011653 |
| 3 2 | 1 1 | 7 | | -0.011653 |
| 6 7 | 1 1 | 31 | | -0.007375 |
| 7 6 | 1 1 | 24 | | -0.007375 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.565593 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.801805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.004236
Printed all double excitations greater than 0.199955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1900 %
Double Excitation Contribution : 99.8100 %
||T1||/||T2|| : 0.0436
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 | | -0.028795 |
| 3 2 | 1 1 | 7 | | 0.028795 |
| 6 7 | 1 1 | 31 | | -0.009982 |
| 7 6 | 1 1 | 24 | | 0.009982 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.477330 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.477330 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.499795 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.499795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.008718
Printed all double excitations greater than 0.199810
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= 0.484790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128386 3.493567
2 0.524850 14.281893
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= 0.524850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127320 3.464546
2 0.522193 14.209592
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= 0.522193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127391 3.466488
2 0.522372 14.214453
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= 0.522372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127386 3.466357
2 0.522359 14.214124
Converged root to diff. 0.000012 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.751389549463113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0246 %
Double Excitation Contribution : 99.9754 %
||T1||/||T2|| : 0.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.006551 |
| 3 2 | 1 1 | 7 | | -0.006551 |
| 6 7 | 1 1 | 31 | | 0.007622 |
| 6 7 | 4 1 | 34 | | -0.003165 |
| 7 6 | 1 1 | 24 | | 0.007622 |
| 7 6 | 4 1 | 27 | | -0.003165 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.803551 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.580722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.003138
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0596 %
Double Excitation Contribution : 99.9404 %
||T1||/||T2|| : 0.0244
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 | | -0.013563 |
| 3 2 | 1 1 | 7 | | -0.013563 |
| 6 7 | 1 1 | 31 | | -0.008821 |
| 7 6 | 1 1 | 24 | | -0.008821 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.571574 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.793328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.004882
Printed all double excitations greater than 0.199940
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.127386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137132 3.731563
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.137132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136910 3.725524
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136916 3.725662
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.136833453473969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0258 %
Double Excitation Contribution : 99.9742 %
||T1||/||T2|| : 0.0161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.006763 |
| 3 2 | 1 1 | 7 | | -0.006763 |
| 6 7 | 1 1 | 31 | | 0.007816 |
| 7 6 | 1 1 | 24 | | 0.007816 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.800221 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.585135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.003212
Printed all double excitations greater than 0.199974
*******************************************************************************
--------------------------
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= 1.013357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1059393806 2.8827571898
2 0.3936851686 10.7127183818
3 0.9758128792 26.5532191721
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.167809640056760
@@ 4 2 -198.880063852060232
@@ 4 3 -198.297936141537775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0868 %
Double Excitation Contribution (+/-): 0.0631 % / 99.8501 %
||T1||/||T2|| : 0.0295
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 | | 0.011212 |
| 3 2 | 1 1 | 7 | | -0.011212 |
| 6 7 | 1 1 | 31 | | -0.014801 |
| 6 7 | 4 1 | 34 | | 0.006596 |
| 7 6 | 1 1 | 24 | | 0.014801 |
| 7 6 | 4 1 | 27 | | -0.006596 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.846268 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.515263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.005892
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1361 %
Double Excitation Contribution (+/-): 0.0823 % / 99.7816 %
||T1||/||T2|| : 0.0369
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 | | 0.020880 |
| 3 2 | 1 1 | 7 | | -0.020880 |
| 6 7 | 1 1 | 31 | | 0.010954 |
| 7 6 | 1 1 | 24 | | -0.010954 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.508719 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.839498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.007378
Printed all double excitations greater than 0.199864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0638 %
Double Excitation Contribution (+/-): 34.6202 % / 65.3160 %
||T1||/||T2|| : 0.0253
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 | | -0.015246 |
| 2 3 | 2 1 | 15 | | 0.007165 |
| 3 2 | 1 1 | 7 | | -0.015232 |
| 3 2 | 2 1 | 8 | | 0.007164 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.409471 |
| 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.361845 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.409472 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.361911 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.393201 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.393130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.005052
Printed all double excitations greater than 0.199936
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.975813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107320 2.920334
2 0.397485 10.816125
3 0.977141 26.589346
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.977141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.107272 2.919021
2 0.397353 10.812512
3 0.977094 26.588083
Converged root to diff. 0.000046 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.296654937588158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0875 %
Double Excitation Contribution (+/-): 0.0630 % / 99.8496 %
||T1||/||T2|| : 0.0296
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 | | 0.011276 |
| 3 2 | 1 1 | 7 | | -0.011276 |
| 6 7 | 1 1 | 31 | | -0.014870 |
| 6 7 | 4 1 | 34 | | 0.006589 |
| 7 6 | 1 1 | 24 | | 0.014870 |
| 7 6 | 4 1 | 27 | | -0.006589 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.845069 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.517188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.005915
Printed all double excitations greater than 0.199913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1401 %
Double Excitation Contribution (+/-): 0.0824 % / 99.7775 %
||T1||/||T2|| : 0.0375
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 | | 0.021203 |
| 3 2 | 1 1 | 7 | | -0.021203 |
| 6 7 | 1 1 | 31 | | 0.011221 |
| 7 6 | 1 1 | 24 | | -0.011221 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.510394 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.838078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.007486
Printed all double excitations greater than 0.199860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0662 %
Double Excitation Contribution (+/-): 34.5371 % / 65.3967 %
||T1||/||T2|| : 0.0257
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 | | -0.015623 |
| 2 3 | 2 1 | 15 | | 0.007166 |
| 3 2 | 1 1 | 7 | | -0.015616 |
| 3 2 | 2 1 | 8 | | 0.007164 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.408952 |
| 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.362399 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.408949 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.362504 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.393382 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.393269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.005145
Printed all double excitations greater than 0.199934
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= 0.397353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125239 3.407939
2 0.443405 12.065657
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= 0.443405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124000 3.374224
2 0.440426 11.984590
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= 0.440426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124081 3.376423
2 0.440621 11.989907
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= 0.440621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124076 3.376279
2 0.440608 11.989557
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.833140906757507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0958 %
Double Excitation Contribution (+/-): 0.0614 % / 99.8427 %
||T1||/||T2|| : 0.0310
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 | | 0.012074 |
| 3 2 | 1 1 | 7 | | -0.012074 |
| 6 7 | 1 1 | 31 | | -0.015623 |
| 6 7 | 4 1 | 34 | | 0.006536 |
| 7 6 | 1 1 | 24 | | 0.015623 |
| 7 6 | 4 1 | 27 | | -0.006536 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.832574 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.536642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.006192
Printed all double excitations greater than 0.199904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1917 %
Double Excitation Contribution (+/-): 0.0830 % / 99.7253 %
||T1||/||T2|| : 0.0438
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 | | 0.024918 |
| 3 2 | 1 1 | 7 | | -0.024918 |
| 6 7 | 1 1 | 31 | | 0.014276 |
| 7 6 | 1 1 | 24 | | -0.014276 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.526914 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.822969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.008756
Printed all double excitations greater than 0.199808
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132088 3.594309
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131899 3.589144
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.131899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131903 3.589266
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.141845920648279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0995 %
Double Excitation Contribution (+/-): 0.0608 % / 99.8397 %
||T1||/||T2|| : 0.0316
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 | | 0.012403 |
| 3 2 | 1 1 | 7 | | -0.012403 |
| 6 7 | 1 1 | 31 | | -0.015937 |
| 6 7 | 4 1 | 34 | | 0.006520 |
| 7 6 | 1 1 | 24 | | 0.015937 |
| 7 6 | 4 1 | 27 | | -0.006520 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.828047 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.543440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.006308
Printed all double excitations greater than 0.199901
*******************************************************************************
--------------------------
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= 0.939188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4209280832 11.4540357976
2 0.5626291985 15.3099192880
3 0.8999926991 24.4900471204
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.852820937471506
@@ 5 2 -198.711119822211685
@@ 5 3 -198.373756321639945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6363 %
Double Excitation Contribution : 15.3637 %
||T1||/||T2|| : 2.3471
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 | | 0.890898 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.078706 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.086482 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.238836 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.238836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.183996
Printed all double excitations greater than 0.078393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1468 %
Double Excitation Contribution : 87.8532 %
||T1||/||T2|| : 0.3718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.114631 |
| 5 1 | 1 2 | 15 | | 0.321429 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.635154 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.635154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.069705
Printed all double excitations greater than 0.187460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.6327 %
Double Excitation Contribution : 40.3673 %
||T1||/||T2|| : 1.2154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.750680 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.564501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.154444
Printed all double excitations greater than 0.127071
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.899993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422356 11.492884
2 0.565635 15.391718
3 0.900547 24.505134
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.900547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422337 11.492387
2 0.565593 15.390577
3 0.900540 24.504929
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.373209420690984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8741 %
Double Excitation Contribution : 15.1259 %
||T1||/||T2|| : 2.3688
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 | | 0.891793 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.079395 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.087178 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.236011 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.236011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.184254
Printed all double excitations greater than 0.077784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8362 %
Double Excitation Contribution : 88.1638 %
||T1||/||T2|| : 0.3664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.115390 |
| 5 1 | 1 2 | 15 | | 0.316433 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.636167 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.636167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.068808
Printed all double excitations greater than 0.187791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.7535 %
Double Excitation Contribution : 40.2465 %
||T1||/||T2|| : 1.2185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.751155 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.563524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.154601
Printed all double excitations greater than 0.126880
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= 0.565593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432348 11.764783
2 0.587833 15.995755
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= 0.587833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431784 11.749433
2 0.586522 15.960063
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= 0.586522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431815 11.750273
2 0.586600 15.962192
Converged root to diff. -0.000078 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.687149256179964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3667 %
Double Excitation Contribution : 13.6333 %
||T1||/||T2|| : 2.5169
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 | | 0.897135 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.083894 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.091691 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.217321 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.217321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.185867
Printed all double excitations greater than 0.073847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9374 %
Double Excitation Contribution : 90.0626 %
||T1||/||T2|| : 0.3322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.120968 |
| 5 1 | 1 2 | 15 | | 0.283644 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.642130 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.642131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.063047
Printed all double excitations greater than 0.189803
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435513 11.850899
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.435513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435430 11.848648
Converged root to diff. 0.000083 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.838319215523995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8936 %
Double Excitation Contribution : 13.1064 %
||T1||/||T2|| : 2.5749
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 | | 0.898870 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.085601 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.093344 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.210261 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.210261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.186433
Printed all double excitations greater than 0.072406
*******************************************************************************
--------------------------
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= 0.897385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0780892892 2.1249176509
2 0.1267354254 3.4486463538
3 0.1280561475 3.4845850294
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.195659731511455
@@ 5 2 -199.147013595297636
@@ 5 3 -199.145692873229933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4289 %
Double Excitation Contribution (+/-): 0.1059 % / 0.4653 %
||T1||/||T2|| : 13.1942
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 | | 0.989914 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.018972 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.018972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0981 %
Double Excitation Contribution (+/-): 0.0614 % / 99.8405 %
||T1||/||T2|| : 0.0313
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 | | -0.015871 |
| 3 7 | 1 1 | 63 | | 0.015872 |
| 6 2 | 1 1 | 29 | | 0.012184 |
| 7 3 | 1 1 | 36 | | -0.012181 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.700874 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.006264
Printed all double excitations greater than 0.199902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 3.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1102 %
Double Excitation Contribution (+/-): 0.0617 % / 98.8281 %
||T1||/||T2|| : 0.1060
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 | | 0.099892 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.697294 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.697297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.021073
Printed all double excitations greater than 0.198887
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079056 2.151218
2 0.146537 3.987482
3 0.147771 4.021046
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079040 2.150778
2 0.146104 3.975680
3 0.147339 4.009287
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079040 2.150788
2 0.146113 3.975939
3 0.147348 4.009545
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.126400961583585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4690 %
Double Excitation Contribution (+/-): 0.1048 % / 0.4262 %
||T1||/||T2|| : 13.6863
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 | | 0.990060 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003430 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009240 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.007621 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.013743 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006234 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003261 |
| 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004683 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008172 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003397 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003475 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012460 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.008940 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003110 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003110 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.007332 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003563 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005314 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005314 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007318 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004606 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003635 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003635 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011515 |
| 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.003002 |
| 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.003002 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012368 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004371 |
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003324 |
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003324 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003208 |
| 5 1 1 1 | 2 13 2 2 | 16 26 | (-) 1741 | -0.003036 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008172 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.003936 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003488 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003442 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003961 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004237 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005299 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003314 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003896 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003320 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003961 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003664 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004237 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005299 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003314 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003896 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003320 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004158 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007675 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.003914 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004158 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007675 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006143 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.005034 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006611 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003248 |
| 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.003119 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006143 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.005034 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006611 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003248 |
| 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.003119 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005526 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003492 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003639 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003249 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006408 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.008325 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003633 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.004584 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003084 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003799 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003628 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004372 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007495 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006408 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.008325 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003633 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.004584 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003084 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003799 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003628 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003249 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004372 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007495 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | 0.003289 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003289 |
| 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002995 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007908 |
| 2 2 5 1 | 7 4 1 2 | 38 11 | (-) 5270 | 0.003251 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003258 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003258 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004548 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003965 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008698 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003303 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004061 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003536 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003787 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013666 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003498 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003068 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003774 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003422 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003289 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | -0.003289 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003258 |
| 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002995 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007908 |
| 4 3 6 1 | 3 4 1 2 | 41 11 | (-) 8189 | 0.003251 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003258 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004548 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003965 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008698 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003303 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004061 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003536 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003787 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013666 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003498 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003068 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003774 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.002915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1095 %
Double Excitation Contribution (+/-): 0.0595 % / 99.8310 %
||T1||/||T2|| : 0.0331
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 | | -0.017087 |
| 3 7 | 1 1 | 63 | | 0.017087 |
| 6 2 | 1 1 | 29 | | 0.012842 |
| 7 3 | 1 1 | 36 | | -0.012842 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.700744 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.006619
Printed all double excitations greater than 0.199890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6668 %
Double Excitation Contribution (+/-): 0.0596 % / 99.2736 %
||T1||/||T2|| : 0.0819
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 | | 0.016391 |
| 3 7 | 1 1 | 63 | | 0.016391 |
| 5 1 | 1 2 | 15 | | 0.073973 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.698755 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.016331
Printed all double excitations greater than 0.199332
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= 0.146113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079041 2.150815
2 0.146140 3.976673
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.127608976384977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4690 %
Double Excitation Contribution (+/-): 0.1048 % / 0.4262 %
||T1||/||T2|| : 13.6863
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 | | 0.990060 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003430 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009240 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.007621 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.013743 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006234 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003261 |
| 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004683 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008172 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003397 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003475 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012460 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.008940 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003110 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003110 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.007332 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003563 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005314 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005314 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007318 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004606 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003635 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003635 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011515 |
| 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.003002 |
| 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.003002 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012368 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004371 |
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003324 |
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003324 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003208 |
| 5 1 1 1 | 2 13 2 2 | 16 26 | (-) 1741 | -0.003036 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008172 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.003936 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003488 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003442 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003961 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004237 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005299 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003314 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003896 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003320 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003961 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003664 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004237 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005299 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003314 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003896 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003320 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004158 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007675 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.003914 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004158 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007675 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006143 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.005034 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006611 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003248 |
| 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.003119 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006143 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.005034 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006611 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003248 |
| 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.003119 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005526 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003492 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003639 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003249 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006408 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.008325 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003633 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.004584 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003084 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003799 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003628 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004372 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007495 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006408 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.008325 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003633 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.004584 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003084 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003799 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003628 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003249 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004372 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007495 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | 0.003289 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003289 |
| 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002995 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007908 |
| 2 2 5 1 | 7 4 1 2 | 38 11 | (-) 5270 | 0.003251 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003258 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003258 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004548 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003965 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008698 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003303 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004061 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003536 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003787 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013666 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003498 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003068 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003774 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003422 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003289 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | -0.003289 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003258 |
| 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002995 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007908 |
| 4 3 6 1 | 3 4 1 2 | 41 11 | (-) 8189 | 0.003251 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003258 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004548 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003965 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008698 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003303 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004061 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003536 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003787 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013666 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003498 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003068 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003774 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.002915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1095 %
Double Excitation Contribution (+/-): 0.0595 % / 99.8310 %
||T1||/||T2|| : 0.0331
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 | | -0.017087 |
| 3 7 | 1 1 | 63 | | 0.017087 |
| 6 2 | 1 1 | 29 | | 0.012842 |
| 7 3 | 1 1 | 36 | | -0.012842 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.700744 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.006619
Printed all double excitations greater than 0.199890
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079106 2.152588
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.194642862970653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4694 %
Double Excitation Contribution (+/-): 0.1048 % / 0.4258 %
||T1||/||T2|| : 13.6917
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 | | 0.990060 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003431 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009235 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.007617 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.013740 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006233 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003260 |
| 5 1 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004682 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008169 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003397 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003477 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.012453 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.008938 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003101 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003101 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.007324 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003560 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005312 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005312 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007315 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004603 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003634 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003634 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011510 |
| 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.003002 |
| 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.003002 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.012365 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004371 |
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003324 |
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003324 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003208 |
| 5 1 1 1 | 2 13 2 2 | 16 26 | (-) 1741 | -0.003036 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008169 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.003933 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003485 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003439 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.003957 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004235 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005296 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003313 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003895 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003320 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.003957 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003662 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004235 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005296 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003313 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003895 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003320 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004157 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007674 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.003915 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004157 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007674 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006142 |
| 1 2 5 2 | 12 4 1 1 | 54 30 | (-) 2055 | -0.002915 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.005032 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006611 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003249 |
| 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.003119 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006142 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.005032 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006611 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003249 |
| 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.003119 |
| 1 3 5 3 | 5 4 1 1 | 47 37 | (-) 2531 | -0.002915 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005526 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003492 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003641 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003249 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.006402 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.008323 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.003631 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.004586 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003084 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003801 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003626 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004368 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007493 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.006402 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.008323 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.003631 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.004586 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003084 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003801 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003626 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003249 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004368 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007493 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | 0.003289 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003289 |
| 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002995 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007900 |
| 2 2 5 1 | 7 4 1 2 | 38 11 | (-) 5270 | 0.003251 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003258 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003258 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004546 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003964 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008688 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | 0.003303 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004060 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003536 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003787 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013643 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003490 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003064 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003772 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003420 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003289 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | -0.003289 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003258 |
| 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002995 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007900 |
| 4 3 6 1 | 3 4 1 2 | 41 11 | (-) 8189 | 0.003251 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003258 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004546 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003964 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008688 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | 0.003303 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004060 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003536 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003787 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013643 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003490 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003064 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003772 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199469
Printed all double excitations greater than 0.002914
*******************************************************************************
--------------------------
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= 0.894422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0794300837 2.1614025257
2 0.4674865084 12.7209549920
3 0.8884040279 24.1747033373
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.194318936994961
@@ 6 2 -198.806262512344745
@@ 6 3 -198.385344992788788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0684 %
Double Excitation Contribution : 33.9316 %
||T1||/||T2|| : 1.3954
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 | | 0.809252 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.561424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.162565
Printed all double excitations greater than 0.116502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4100 %
Double Excitation Contribution : 70.5900 %
||T1||/||T2|| : 0.6455
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 | | 0.528207 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.804347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.108462
Printed all double excitations greater than 0.168036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2121 %
Double Excitation Contribution : 14.7879 %
||T1||/||T2|| : 2.4005
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 | | 0.905438 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.202103 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.169348 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.154470 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.101374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.184621
Printed all double excitations greater than 0.076910
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.888404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079493 2.163109
2 0.467702 12.726810
3 0.888418 24.175096
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.385330567461722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0946 %
Double Excitation Contribution : 33.9054 %
||T1||/||T2|| : 1.3962
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 | | 0.809413 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.561192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.162597
Printed all double excitations greater than 0.116457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3953 %
Double Excitation Contribution : 70.6047 %
||T1||/||T2|| : 0.6452
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 | | 0.528056 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.804418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.108435
Printed all double excitations greater than 0.168053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2452 %
Double Excitation Contribution : 14.7548 %
||T1||/||T2|| : 2.4036
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 | | 0.905591 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.201937 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.169027 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.154131 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.101299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.184657
Printed all double excitations greater than 0.076824
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= 0.467702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083331 2.267556
2 0.480899 13.085935
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= 0.480899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083221 2.264566
2 0.480536 13.076059
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= 0.480536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083224 2.264648
2 0.480547 13.076337
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.793202474102884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.6243 %
Double Excitation Contribution : 32.3757 %
||T1||/||T2|| : 1.4452
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 | | 0.818787 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.547539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.164468
Printed all double excitations greater than 0.113799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5353 %
Double Excitation Contribution : 71.4647 %
||T1||/||T2|| : 0.6319
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 | | 0.519135 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.808350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.106837
Printed all double excitations greater than 0.169074
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086240 2.346700
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.086240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086219 2.346130
Converged root to diff. 0.000021 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.187530320068589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7513 %
Double Excitation Contribution : 31.2487 %
||T1||/||T2|| : 1.4833
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 | | 0.825623 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.537260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.165833
Printed all double excitations greater than 0.111801
*******************************************************************************
--------------------------
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= 0.864491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0761448031 2.0720054927
2 0.3762270075 10.2376576503
3 0.8589480550 23.3731655405
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.197604217607335
@@ 6 2 -198.897522013241030
@@ 6 3 -198.414800965724538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2165 %
Double Excitation Contribution (+/-): 0.1047 % / 8.6788 %
||T1||/||T2|| : 3.2226
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 | | 0.949624 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.282446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.191015
Printed all double excitations greater than 0.059274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.9003 %
Double Excitation Contribution (+/-): 1.3493 % / 44.7504 %
||T1||/||T2|| : 1.0813
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 | | -0.154438 |
| 5 2 | 1 1 | 15 | | 0.707072 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.642322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.146834
Printed all double excitations greater than 0.135793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2014 %
Double Excitation Contribution (+/-): 0.5052 % / 3.2934 %
||T1||/||T2|| : 5.0324
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 | | 0.932251 |
| 5 2 | 2 1 | 16 | | 0.287669 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.092076 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.059685 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.054678 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | (-) 4719 | 0.041545 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.048892 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.081965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038980
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.858948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076185 2.073096
2 0.376446 10.243623
3 0.858955 23.373350
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.414794179659509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2269 %
Double Excitation Contribution (+/-): 0.1047 % / 8.6684 %
||T1||/||T2|| : 3.2247
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 | | 0.949680 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.282262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.191026
Printed all double excitations greater than 0.059239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.8811 %
Double Excitation Contribution (+/-): 1.3499 % / 44.7690 %
||T1||/||T2|| : 1.0809
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 | | -0.154529 |
| 5 2 | 1 1 | 15 | | 0.706911 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.642448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.146807
Printed all double excitations greater than 0.135822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2034 %
Double Excitation Contribution (+/-): 0.5048 % / 3.2918 %
||T1||/||T2|| : 5.0339
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 | | 0.932278 |
| 5 2 | 2 1 | 16 | | 0.287619 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.092042 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.059676 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.054669 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | (-) 4719 | 0.041536 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.048865 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.081947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196167
Printed all double excitations greater than 0.038969
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= 0.376446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079558 2.164890
2 0.392639 10.684242
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= 0.392639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079456 2.162110
2 0.392170 10.671491
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= 0.392170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079458 2.162162
2 0.392183 10.671848
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.881565828486174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9211 %
Double Excitation Contribution (+/-): 0.1049 % / 7.9739 %
||T1||/||T2|| : 3.3731
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 | | 0.953343 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.269928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.191751
Printed all double excitations greater than 0.056847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5465 %
Double Excitation Contribution (+/-): 1.3827 % / 46.0708 %
||T1||/||T2|| : 1.0523
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 | | -0.161150 |
| 5 2 | 1 1 | 15 | | 0.695293 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.650933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.144978
Printed all double excitations greater than 0.137773
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081292 2.212077
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081292 2.212066
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 -199.192457095436396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2575 %
Double Excitation Contribution (+/-): 0.1051 % / 7.6374 %
||T1||/||T2|| : 3.4519
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 | | 0.955109 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.263743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.192102
Printed all double excitations greater than 0.055651
*******************************************************************************
--------------------------
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= 0.894422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0794300837 2.1614025257
2 0.4674865084 12.7209549920
3 0.8884040279 24.1747033373
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.194318936994989
@@ 7 2 -198.806262512344745
@@ 7 3 -198.385344992788788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0684 %
Double Excitation Contribution : 33.9316 %
||T1||/||T2|| : 1.3954
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 | | 0.809252 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.561424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.162565
Printed all double excitations greater than 0.116502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4100 %
Double Excitation Contribution : 70.5900 %
||T1||/||T2|| : 0.6455
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 | | 0.528207 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.804347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.108462
Printed all double excitations greater than 0.168036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2121 %
Double Excitation Contribution : 14.7879 %
||T1||/||T2|| : 2.4005
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 | | 0.905438 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.202103 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.169348 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.154470 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.101374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.184621
Printed all double excitations greater than 0.076910
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.888404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079493 2.163109
2 0.467702 12.726810
3 0.888418 24.175096
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.385330567461722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0946 %
Double Excitation Contribution : 33.9054 %
||T1||/||T2|| : 1.3962
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 | | 0.809413 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.561192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.162597
Printed all double excitations greater than 0.116457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3953 %
Double Excitation Contribution : 70.6047 %
||T1||/||T2|| : 0.6452
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 | | 0.528056 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.804418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.108435
Printed all double excitations greater than 0.168053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.2452 %
Double Excitation Contribution : 14.7548 %
||T1||/||T2|| : 2.4036
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 | | 0.905591 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.201937 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.169027 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.154131 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.101299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.184657
Printed all double excitations greater than 0.076824
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= 0.467702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083331 2.267556
2 0.480899 13.085935
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= 0.480899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083221 2.264566
2 0.480536 13.076059
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= 0.480536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083224 2.264648
2 0.480547 13.076337
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.793202474102884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.6243 %
Double Excitation Contribution : 32.3757 %
||T1||/||T2|| : 1.4452
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 | | 0.818787 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.547539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.164468
Printed all double excitations greater than 0.113799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5353 %
Double Excitation Contribution : 71.4647 %
||T1||/||T2|| : 0.6319
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 | | 0.519135 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.808350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.106837
Printed all double excitations greater than 0.169074
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086240 2.346700
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.086240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086219 2.346130
Converged root to diff. 0.000021 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.187530320068589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7513 %
Double Excitation Contribution : 31.2487 %
||T1||/||T2|| : 1.4833
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 | | 0.825623 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.537260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.165833
Printed all double excitations greater than 0.111801
*******************************************************************************
--------------------------
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= 0.864491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0761448031 2.0720054927
2 0.3762270075 10.2376576503
3 0.8589480550 23.3731655405
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.197604217607335
@@ 7 2 -198.897522013241030
@@ 7 3 -198.414800965724538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2165 %
Double Excitation Contribution (+/-): 0.1047 % / 8.6788 %
||T1||/||T2|| : 3.2226
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 | | 0.949624 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.282446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.191015
Printed all double excitations greater than 0.059274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.9003 %
Double Excitation Contribution (+/-): 1.3493 % / 44.7504 %
||T1||/||T2|| : 1.0813
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 | | -0.154438 |
| 5 3 | 1 1 | 18 | | 0.707072 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.642322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.146834
Printed all double excitations greater than 0.135793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2014 %
Double Excitation Contribution (+/-): 0.5052 % / 3.2934 %
||T1||/||T2|| : 5.0324
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 | | 0.932251 |
| 5 3 | 2 1 | 19 | | 0.287669 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.092076 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.059685 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.054678 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | (-) 6921 | 0.041545 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.048892 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.081965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196165
Printed all double excitations greater than 0.038980
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.858948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.076185 2.073096
2 0.376446 10.243623
3 0.858955 23.373350
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.414794179659509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2269 %
Double Excitation Contribution (+/-): 0.1047 % / 8.6684 %
||T1||/||T2|| : 3.2247
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 | | 0.949680 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.282262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.191026
Printed all double excitations greater than 0.059239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.8811 %
Double Excitation Contribution (+/-): 1.3499 % / 44.7690 %
||T1||/||T2|| : 1.0809
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 | | -0.154529 |
| 5 3 | 1 1 | 18 | | 0.706911 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.642448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.146807
Printed all double excitations greater than 0.135822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2034 %
Double Excitation Contribution (+/-): 0.5048 % / 3.2918 %
||T1||/||T2|| : 5.0339
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 | | 0.932278 |
| 5 3 | 2 1 | 19 | | 0.287619 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.092042 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.059676 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.054669 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | (-) 6921 | 0.041536 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.048865 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.081947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196167
Printed all double excitations greater than 0.038969
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= 0.376446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079558 2.164890
2 0.392639 10.684242
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= 0.392639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079456 2.162110
2 0.392170 10.671491
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= 0.392170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079458 2.162162
2 0.392183 10.671848
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.881565828486174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9211 %
Double Excitation Contribution (+/-): 0.1049 % / 7.9739 %
||T1||/||T2|| : 3.3731
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 | | 0.953343 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.269928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.191751
Printed all double excitations greater than 0.056847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5465 %
Double Excitation Contribution (+/-): 1.3827 % / 46.0708 %
||T1||/||T2|| : 1.0523
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 | | -0.161150 |
| 5 3 | 1 1 | 18 | | 0.695293 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.650933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.144978
Printed all double excitations greater than 0.137773
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.079458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081292 2.212077
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081292 2.212066
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 -199.192457095436396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2575 %
Double Excitation Contribution (+/-): 0.1051 % / 7.6374 %
||T1||/||T2|| : 3.4519
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 | | 0.955109 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.263743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.192102
Printed all double excitations greater than 0.055651
*******************************************************************************
--------------------------
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= 1.000109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1219067513 3.3172514478
2 0.4719485687 12.8423738297
3 0.9965186654 27.1166522760
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.151842269391409
@@ 8 2 -198.801800452026697
@@ 8 3 -198.277230355328896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
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 | | -0.007844 |
| 3 6 | 1 1 | 24 | | 0.007844 |
| 6 3 | 1 1 | 14 | | 0.006049 |
| 7 2 | 1 1 | 7 | | -0.006049 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701384 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.003101
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0436 %
Double Excitation Contribution : 99.9564 %
||T1||/||T2|| : 0.0209
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 | | -0.010772 |
| 3 6 | 1 1 | 24 | | -0.010772 |
| 6 3 | 1 1 | 14 | | -0.008228 |
| 7 2 | 1 1 | 7 | | -0.008228 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693642 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.004176
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0444 %
Double Excitation Contribution : 9.9556 %
||T1||/||T2|| : 3.0074
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 | | 0.659559 |
| 3 6 | 1 1 | 24 | | -0.659557 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.148666 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.148666 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.078799 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.065275 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.078799 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.065277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.189783
Printed all double excitations greater than 0.063105
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.996519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122022 3.320387
2 0.472309 12.852176
3 0.996524 27.116799
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.277224974271888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0241 %
Double Excitation Contribution : 99.9759 %
||T1||/||T2|| : 0.0155
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 | | -0.007849 |
| 3 6 | 1 1 | 24 | | 0.007849 |
| 6 3 | 1 1 | 14 | | 0.006049 |
| 7 2 | 1 1 | 7 | | -0.006049 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701384 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.003102
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0437 %
Double Excitation Contribution : 99.9563 %
||T1||/||T2|| : 0.0209
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 | | -0.010780 |
| 3 6 | 1 1 | 24 | | -0.010780 |
| 6 3 | 1 1 | 14 | | -0.008238 |
| 7 2 | 1 1 | 7 | | -0.008238 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693623 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.004179
Printed all double excitations greater than 0.199956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0486 %
Double Excitation Contribution : 9.9514 %
||T1||/||T2|| : 3.0081
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 | | 0.659580 |
| 3 6 | 1 1 | 24 | | -0.659577 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.148625 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.148626 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | -0.078788 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | 4646 | -0.065259 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | 0.078788 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | 7721 | 0.065261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.189788
Printed all double excitations greater than 0.063092
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= 0.472309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136899 3.725216
2 0.514802 14.008471
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= 0.514802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135819 3.695834
2 0.511955 13.931014
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= 0.511955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135892 3.697820
2 0.512149 13.936278
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= 0.512149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135887 3.697685
2 0.512136 13.935918
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.761613449367530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0262 %
Double Excitation Contribution : 99.9738 %
||T1||/||T2|| : 0.0162
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 | | -0.008323 |
| 3 6 | 1 1 | 24 | | 0.008323 |
| 6 3 | 1 1 | 14 | | 0.006299 |
| 7 2 | 1 1 | 7 | | -0.006299 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701281 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.003238
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0596 %
Double Excitation Contribution : 99.9404 %
||T1||/||T2|| : 0.0244
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 | | -0.013051 |
| 3 6 | 1 1 | 24 | | -0.013051 |
| 6 3 | 1 1 | 14 | | -0.009565 |
| 7 2 | 1 1 | 7 | | -0.009565 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.691067 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.691067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.004884
Printed all double excitations greater than 0.199940
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144820 3.940749
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144623 3.935383
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144627 3.935502
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.129121978840146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0275 %
Double Excitation Contribution : 99.9725 %
||T1||/||T2|| : 0.0166
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 | | -0.008590 |
| 3 6 | 1 1 | 24 | | 0.008590 |
| 6 3 | 1 1 | 14 | | 0.006455 |
| 7 2 | 1 1 | 7 | | -0.006455 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.701230 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.701230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.003319
Printed all double excitations greater than 0.199972
*******************************************************************************
--------------------------
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= 0.973353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1243825573 3.3846215553
2 0.3812306466 10.3738135975
3 0.9503768835 25.8610705221
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.149366463421217
@@ 8 2 -198.892518374095431
@@ 8 3 -198.323372137170765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0966 %
Double Excitation Contribution (+/-): 0.0617 % / 99.8417 %
||T1||/||T2|| : 0.0311
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 | | -0.015702 |
| 3 6 | 1 1 | 24 | | -0.015702 |
| 6 3 | 1 1 | 14 | | 0.012094 |
| 7 2 | 1 1 | 7 | | 0.012094 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700913 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.006216
Printed all double excitations greater than 0.199903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1299 %
Double Excitation Contribution (+/-): 0.0841 % / 99.7860 %
||T1||/||T2|| : 0.0361
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 | | -0.017938 |
| 3 6 | 1 1 | 24 | | 0.017938 |
| 6 3 | 1 1 | 14 | | -0.014238 |
| 7 2 | 1 1 | 7 | | 0.014238 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.693493 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.693493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.007208
Printed all double excitations greater than 0.199870
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7493 %
Double Excitation Contribution (+/-): 1.5406 % / 91.7101 %
||T1||/||T2|| : 0.2690
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 | | -0.176531 |
| 3 6 | 1 1 | 24 | | -0.176531 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | 0.365157 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.550087 |
| 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | 0.365157 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.550088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.051959
Printed all double excitations greater than 0.193133
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.950377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125104 3.404247
2 0.383590 10.438026
3 0.951237 25.884471
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.951237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125077 3.403519
2 0.383503 10.435636
3 0.951207 25.883658
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.322542053681417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0971 %
Double Excitation Contribution (+/-): 0.0616 % / 99.8413 %
||T1||/||T2|| : 0.0312
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 | | -0.015753 |
| 3 6 | 1 1 | 24 | | -0.015753 |
| 6 3 | 1 1 | 14 | | 0.012128 |
| 7 2 | 1 1 | 7 | | 0.012128 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700909 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.006232
Printed all double excitations greater than 0.199903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1323 %
Double Excitation Contribution (+/-): 0.0842 % / 99.7835 %
||T1||/||T2|| : 0.0364
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 | | -0.018156 |
| 3 6 | 1 1 | 24 | | 0.018156 |
| 6 3 | 1 1 | 14 | | -0.014368 |
| 7 2 | 1 1 | 7 | | 0.014368 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.693344 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.693344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.007275
Printed all double excitations greater than 0.199868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3137 %
Double Excitation Contribution (+/-): 1.5264 % / 91.1599 %
||T1||/||T2|| : 0.2809
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 | | -0.183804 |
| 3 6 | 1 1 | 24 | | -0.183804 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | 0.364708 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | 0.547879 |
| 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | 0.364708 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | 0.547880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.054088
Printed all double excitations greater than 0.192547
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= 0.383503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140657 3.827461
2 0.429618 11.690508
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= 0.429618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139530 3.796810
2 0.426561 11.607317
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= 0.426561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139605 3.798856
2 0.426767 11.612910
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= 0.426767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139600 3.798719
2 0.426753 11.612532
Converged root to diff. 0.000014 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.846996310611701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1059 %
Double Excitation Contribution (+/-): 0.0600 % / 99.8341 %
||T1||/||T2|| : 0.0326
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 | | -0.016711 |
| 3 6 | 1 1 | 24 | | -0.016711 |
| 6 3 | 1 1 | 14 | | 0.012635 |
| 7 2 | 1 1 | 7 | | 0.012635 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700790 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.006509
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1830 %
Double Excitation Contribution (+/-): 0.0848 % / 99.7322 %
||T1||/||T2|| : 0.0428
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 | | -0.022301 |
| 3 6 | 1 1 | 24 | | 0.022301 |
| 6 3 | 1 1 | 14 | | -0.016862 |
| 7 2 | 1 1 | 7 | | 0.016862 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.690524 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.690524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.008557
Printed all double excitations greater than 0.199817
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146284 3.980589
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146137 3.976591
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146140 3.976679
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.127608757670998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1096 %
Double Excitation Contribution (+/-): 0.0595 % / 99.8309 %
||T1||/||T2|| : 0.0331
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 | | -0.017093 |
| 3 6 | 1 1 | 24 | | -0.017093 |
| 6 3 | 1 1 | 14 | | 0.012853 |
| 7 2 | 1 1 | 7 | | 0.012853 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700744 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.006622
Printed all double excitations greater than 0.199890
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6740565528
Total MP2 energy: -199.2399485223
Total CC2 energy: -199.2554231933
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8775898 | 23.88043 | 192608.702 | 75.86 |
| ^1Ag | 2 | 1.0090981 | 27.45896 | 221471.440 | 90.13 |
| ^1Ag | 3 | 1.0095089 | 27.47014 | 221561.602 | 85.23 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8287520 | 22.55149 | 181890.034 | 98.25 |
| ^3Ag | 2 | 0.9558805 | 26.01083 | 209791.529 | 97.63 |
| ^3Ag | 3 | 0.9898215 | 26.93441 | 217240.698 | 96.43 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0780887 | 2.12490 | 17138.490 | 92.32 |
| ^1B3u | 2 | 0.8946503 | 24.34467 | 196353.052 | 86.91 |
| ^1B3u | 3 | 0.9430519 | 25.66175 | 206975.967 | 94.17 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0436293 | 1.18721 | 9575.529 | 98.11 |
| ^3B3u | 2 | 0.8769476 | 23.86296 | 192467.759 | 95.92 |
| ^3B3u | 3 | 0.9150874 | 24.90079 | 200838.459 | 96.29 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0780887 | 2.12490 | 17138.490 | 92.32 |
| ^1B2u | 2 | 0.8946503 | 24.34467 | 196353.052 | 86.91 |
| ^1B2u | 3 | 0.9430519 | 25.66175 | 206975.967 | 94.17 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0436293 | 1.18721 | 9575.529 | 98.11 |
| ^3B2u | 2 | 0.8769476 | 23.86296 | 192467.759 | 95.92 |
| ^3B2u | 3 | 0.9150874 | 24.90079 | 200838.459 | 96.29 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0078426 | 27.42479 | 221195.888 | 90.13 |
| ^1B1g | 2 | 1.0090968 | 27.45892 | 221471.140 | 89.58 |
| ^1B1g | 3 | 1.1160592 | 30.36952 | 244946.686 | 93.26 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9898202 | 26.93438 | 217240.420 | 96.43 |
| ^3B1g | 2 | 1.0077732 | 27.42290 | 221180.651 | 95.45 |
| ^3B1g | 3 | 1.0955175 | 29.81055 | 240438.288 | 96.30 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4633791 | 12.60919 | 101699.963 | 96.63 |
| ^1B1u | 2 | 0.9638408 | 26.22744 | 211538.594 | 91.43 |
| ^1B1u | 3 | 0.9741058 | 26.50677 | 213791.508 | 85.55 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0815110 | 2.21803 | 17889.593 | 99.54 |
| ^3B1u | 2 | 0.9069835 | 24.68028 | 199059.876 | 97.82 |
| ^3B1u | 3 | 0.9285838 | 25.26805 | 203800.596 | 97.84 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1287264 | 3.50282 | 28252.181 | 90.89 |
| ^1B2g | 2 | 0.8512382 | 23.16337 | 186825.195 | 90.37 |
| ^1B2g | 3 | 0.9807929 | 26.68873 | 215259.160 | 90.73 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1031887 | 2.80791 | 22647.303 | 97.90 |
| ^3B2g | 2 | 0.8326261 | 22.65691 | 182740.312 | 96.41 |
| ^3B2g | 3 | 0.9635898 | 26.22061 | 211483.516 | 95.82 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1287264 | 3.50282 | 28252.181 | 90.89 |
| ^1B3g | 2 | 0.8512382 | 23.16337 | 186825.195 | 90.37 |
| ^1B3g | 3 | 0.9807929 | 26.68873 | 215259.160 | 90.73 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1031887 | 2.80791 | 22647.303 | 97.90 |
| ^3B3g | 2 | 0.8326261 | 22.65691 | 182740.312 | 96.41 |
| ^3B3g | 3 | 0.9635898 | 26.22061 | 211483.516 | 95.82 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9627798 | 26.19857 | 211305.749 | 91.66 |
| ^1Au | 2 | 0.9638404 | 26.22743 | 211538.522 | 91.43 |
| ^1Au | 3 | 1.1608374 | 31.58799 | 254774.361 | 91.54 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9445630 | 25.70287 | 207307.622 | 96.79 |
| ^3Au | 2 | 0.9632559 | 26.21153 | 211410.224 | 96.25 |
| ^3Au | 3 | 1.1417242 | 31.06790 | 250579.495 | 95.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3778333678
2 ^1Ag -198.2463250538
3 ^1Ag -198.2459142483
1 ^3Ag -198.4266712132
2 ^3Ag -198.2995426461
3 ^3Ag -198.2656017327
1 ^1B3u -199.1773344868
2 ^1B3u -198.3607728527
3 ^1B3u -198.3123712909
1 ^3B3u -199.2117938731
2 ^3B3u -198.3784755512
3 ^3B3u -198.3403358335
1 ^1B2u -199.1773344868
2 ^1B2u -198.3607728527
3 ^1B2u -198.3123712909
1 ^3B2u -199.2117938731
2 ^3B2u -198.3784755512
3 ^3B2u -198.3403358335
1 ^1B1g -198.2475805614
2 ^1B1g -198.2463264202
3 ^1B1g -198.1393639637
1 ^3B1g -198.2656029998
2 ^3B1g -198.2476499847
3 ^3B1g -198.1599057376
1 ^1B1u -198.7920440628
2 ^1B1u -198.2915824326
3 ^1B1u -198.2813174002
1 ^3B1u -199.1739122089
2 ^3B1u -198.3484396547
3 ^3B1u -198.3268393445
1 ^1B2g -199.1266967846
2 ^1B2g -198.4041849614
3 ^1B2g -198.2746302864
1 ^3B2g -199.1522344859
2 ^3B2g -198.4227970618
3 ^3B2g -198.2918333862
1 ^1B3g -199.1266967846
2 ^1B3g -198.4041849614
3 ^1B3g -198.2746302864
1 ^3B3g -199.1522344859
2 ^3B3g -198.4227970618
3 ^3B3g -198.2918333862
1 ^1Au -198.2926433527
2 ^1Au -198.2915827593
3 ^1Au -198.0945857791
1 ^3Au -198.3108601593
2 ^3Au -198.2921673281
3 ^3Au -198.1136989970
Total SCF energy: -198.6740565528
Total RSTAR energy: -199.2554231933
Total CCSD energy: -199.2438958655
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2589814 | 7.04724 | 56839.855 | 0.08 |
| ^1Ag | 2 | 0.2613067 | 7.11052 | 57350.184 | 0.10 |
| ^1Ag | 3 | 0.6244366 | 16.99178 | 137047.996 | 13.70 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8151281 | 22.18076 | 178899.944 | 97.01 |
| ^3Ag | 2 | 0.9646507 | 26.24948 | 211716.349 | 98.29 |
| ^3Ag | 3 | 1.0069376 | 27.40017 | 220997.261 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0662639 | 1.80313 | 14543.238 | 85.67 |
| ^1B3u | 2 | 0.6294358 | 17.12782 | 138145.185 | 13.64 |
| ^1B3u | 3 | 0.9439300 | 25.68564 | 207168.686 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0380555 | 1.03554 | 8352.212 | 97.04 |
| ^3B3u | 2 | 0.5573484 | 15.16622 | 122323.834 | 28.25 |
| ^3B3u | 3 | 0.8966621 | 24.39942 | 196794.593 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0662639 | 1.80313 | 14543.238 | 85.67 |
| ^1B2u | 2 | 0.6294358 | 17.12782 | 138145.185 | 13.64 |
| ^1B2u | 3 | 0.9439300 | 25.68564 | 207168.686 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0380555 | 1.03554 | 8352.212 | 97.04 |
| ^3B2u | 2 | 0.5573484 | 15.16622 | 122323.834 | 28.25 |
| ^3B2u | 3 | 0.8966621 | 24.39942 | 196794.593 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2589810 | 7.04723 | 56839.767 | 0.04 |
| ^1B1g | 2 | 0.7486752 | 20.37249 | 164315.213 | 0.26 |
| ^1B1g | 3 | 1.0456842 | 28.45451 | 229501.151 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2557417 | 6.95909 | 56128.819 | 0.15 |
| ^3B1g | 2 | 0.6649826 | 18.09510 | 145946.815 | 0.73 |
| ^3B1g | 3 | 1.0133574 | 27.57486 | 222406.244 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4628418 | 12.59457 | 101582.036 | 92.68 |
| ^1B1u | 2 | 0.7794053 | 21.20870 | 171059.700 | 7.37 |
| ^1B1u | 3 | 0.9391878 | 25.55660 | 206127.889 | 67.09 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0624420 | 1.69913 | 13704.442 | 99.53 |
| ^3B1u | 2 | 0.2675334 | 7.27995 | 58716.790 | 0.25 |
| ^3B1u | 3 | 0.8973853 | 24.41910 | 196953.313 | 96.19 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1036533 | 2.82055 | 22749.275 | 79.93 |
| ^1B2g | 2 | 0.5901732 | 16.05943 | 129528.035 | 19.84 |
| ^1B2g | 3 | 0.8944223 | 24.33847 | 196303.010 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0904269 | 2.46064 | 19846.403 | 95.76 |
| ^3B2g | 2 | 0.5093147 | 13.85916 | 111781.648 | 39.14 |
| ^3B2g | 3 | 0.8644910 | 23.52400 | 189733.852 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1036533 | 2.82055 | 22749.275 | 79.93 |
| ^1B3g | 2 | 0.5901732 | 16.05943 | 129528.035 | 19.84 |
| ^1B3g | 3 | 0.8944223 | 24.33847 | 196303.010 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0904269 | 2.46064 | 19846.403 | 95.76 |
| ^3B3g | 2 | 0.5093147 | 13.85916 | 111781.648 | 39.14 |
| ^3B3g | 3 | 0.8644910 | 23.52400 | 189733.852 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2650107 | 7.21131 | 58163.118 | 0.04 |
| ^1Au | 2 | 0.7402374 | 20.14288 | 162463.328 | 0.28 |
| ^1Au | 3 | 1.0001086 | 27.21434 | 219498.464 | 94.26 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2665203 | 7.25239 | 58494.442 | 0.17 |
| ^3Au | 2 | 0.6544370 | 17.80814 | 143632.314 | 0.75 |
| ^3Au | 3 | 0.9733526 | 26.48627 | 213626.205 | 98.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9849144299
2 ^1Ag -198.9825891984
3 ^1Ag -198.6194592436
1 ^3Ag -198.4287677376
2 ^3Ag -198.2792451919
3 ^3Ag -198.2369582460
1 ^1B3u -199.1776319977
2 ^1B3u -198.6144600849
3 ^1B3u -198.2999658704
1 ^3B3u -199.2058403888
2 ^3B3u -198.6865474624
3 ^3B3u -198.3472337173
1 ^1B2u -199.1776319977
2 ^1B2u -198.6144600849
3 ^1B2u -198.2999658704
1 ^3B2u -199.2058403888
2 ^3B2u -198.6865474624
3 ^3B2u -198.3472337173
1 ^1B1g -198.9849148282
2 ^1B1g -198.4952206628
3 ^1B1g -198.1982116696
1 ^3B1g -198.9881541451
2 ^3B1g -198.5789132424
3 ^3B1g -198.2305384484
1 ^1B1u -198.7810540508
2 ^1B1u -198.4644905167
3 ^1B1u -198.3047080913
1 ^3B1u -199.1814538334
2 ^3B1u -198.9763624825
3 ^3B1u -198.3465105341
1 ^1B2g -199.1402425412
2 ^1B2g -198.6537227078
3 ^1B2g -198.3494735307
1 ^3B2g -199.1534689983
2 ^3B2g -198.7345811966
3 ^3B2g -198.3794048174
1 ^1B3g -199.1402425412
2 ^1B3g -198.6537227078
3 ^1B3g -198.3494735307
1 ^3B3g -199.1534689983
2 ^3B3g -198.7345811966
3 ^3B3g -198.3794048174
1 ^1Au -198.9788851977
2 ^1Au -198.5036584697
3 ^1Au -198.2437872674
1 ^3Au -198.9773755726
2 ^3Au -198.5894588824
3 ^3Au -198.2705432460
Total SCF energy: -198.6740565528
Total RSTAR energy: -199.2438958655
Total CC3 energy: -199.2737490207
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1369166 | 3.72569 | 30049.713 | 0.05 |
| ^1Ag | 2 | 0.1405178 | 3.82368 | 30840.091 | 0.07 |
| ^1Ag | 3 | 0.5098790 | 13.87451 | 111905.513 | 7.44 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8120858 | 22.09798 | 178232.231 | 95.57 |
| ^3Ag | 2 | 0.9594476 | 26.10790 | 210574.396 | 96.34 |
| ^3Ag | 3 | 0.9786241 | 26.62972 | 214783.161 | 5.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0593962 | 1.61625 | 13035.965 | 78.78 |
| ^1B3u | 2 | 0.5108453 | 13.90081 | 112117.578 | 18.54 |
| ^1B3u | 3 | 0.9329066 | 25.38568 | 204749.324 | 70.43 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0377336 | 1.02678 | 8281.573 | 95.45 |
| ^3B3u | 2 | 0.4333468 | 11.79197 | 95108.621 | 35.78 |
| ^3B3u | 3 | 0.8863868 | 24.11981 | 194539.407 | 94.45 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0593962 | 1.61625 | 13035.965 | 78.78 |
| ^1B2u | 2 | 0.5108453 | 13.90081 | 112117.578 | 18.54 |
| ^1B2u | 3 | 0.9329066 | 25.38568 | 204749.324 | 70.43 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0377336 | 1.02678 | 8281.573 | 95.45 |
| ^3B2u | 2 | 0.4333468 | 11.79197 | 95108.621 | 35.78 |
| ^3B2u | 3 | 0.8863868 | 24.11981 | 194539.407 | 94.45 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1369156 | 3.72566 | 30049.493 | 0.03 |
| ^1B1g | 2 | 0.5223595 | 14.21412 | 114644.651 | 0.06 |
| ^1B1g | 3 | 0.9881722 | 26.88953 | 216878.734 | 0.19 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1319031 | 3.58927 | 28949.384 | 0.10 |
| ^3B1g | 2 | 0.4406081 | 11.98956 | 96702.302 | 0.19 |
| ^3B1g | 3 | 0.9770941 | 26.58808 | 214447.362 | 0.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4354298 | 11.84865 | 95565.795 | 86.89 |
| ^1B1u | 2 | 0.5865998 | 15.96219 | 128743.766 | 9.94 |
| ^1B1u | 3 | 0.9005396 | 24.50493 | 197645.595 | 59.75 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0791062 | 2.15259 | 17361.795 | 99.47 |
| ^3B1u | 2 | 0.1461400 | 3.97667 | 32074.032 | 0.11 |
| ^3B1u | 3 | 0.1473481 | 4.00954 | 32339.161 | 0.67 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.0862187 | 2.34613 | 18922.817 | 68.75 |
| ^1B2g | 2 | 0.4805465 | 13.07634 | 105467.775 | 28.54 |
| ^1B2g | 3 | 0.8884185 | 24.17510 | 194985.311 | 85.25 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0812919 | 2.21207 | 17841.515 | 92.26 |
| ^3B2g | 2 | 0.3921832 | 10.67185 | 86074.261 | 52.55 |
| ^3B2g | 3 | 0.8589548 | 23.37335 | 188518.795 | 96.20 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.0862187 | 2.34613 | 18922.817 | 68.75 |
| ^1B3g | 2 | 0.4805465 | 13.07634 | 105467.775 | 28.54 |
| ^1B3g | 3 | 0.8884185 | 24.17510 | 194985.311 | 85.25 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0812919 | 2.21207 | 17841.515 | 92.26 |
| ^3B3g | 2 | 0.3921832 | 10.67185 | 86074.261 | 52.55 |
| ^3B3g | 3 | 0.8589548 | 23.37335 | 188518.795 | 96.20 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1446270 | 3.93550 | 31741.966 | 0.03 |
| ^1Au | 2 | 0.5121356 | 13.93592 | 112400.765 | 0.06 |
| ^1Au | 3 | 0.9965240 | 27.11680 | 218711.746 | 90.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1461403 | 3.97668 | 32074.080 | 0.11 |
| ^3Au | 2 | 0.4267527 | 11.61253 | 93661.393 | 0.18 |
| ^3Au | 3 | 0.9512070 | 25.88366 | 208765.797 | 7.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1368324546
2 ^1Ag -199.1332312238
3 ^1Ag -198.7638699825
1 ^3Ag -198.4616632168
2 ^3Ag -198.3143014702
3 ^3Ag -198.2951249221
1 ^1B3u -199.2143527919
2 ^1B3u -198.7629037414
3 ^1B3u -198.3408424500
1 ^3B3u -199.2360153954
2 ^3B3u -198.8404022533
3 ^3B3u -198.3873622535
1 ^1B2u -199.2143527919
2 ^1B2u -198.7629037414
3 ^1B2u -198.3408424500
1 ^3B2u -199.2360153954
2 ^3B2u -198.8404022533
3 ^3B2u -198.3873622535
1 ^1B1g -199.1368334535
2 ^1B1g -198.7513895495
3 ^1B1g -198.2855767885
1 ^3B1g -199.1418459206
2 ^3B1g -198.8331409068
3 ^3B1g -198.2966549376
1 ^1B1u -198.8383192155
2 ^1B1u -198.6871492562
3 ^1B1u -198.3732094207
1 ^3B1u -199.1946428630
2 ^3B1u -199.1276089764
3 ^3B1u -199.1264009616
1 ^1B2g -199.1875303201
2 ^1B2g -198.7932024741
3 ^1B2g -198.3853305675
1 ^3B2g -199.1924570954
2 ^3B2g -198.8815658285
3 ^3B2g -198.4147941797
1 ^1B3g -199.1875303201
2 ^1B3g -198.7932024741
3 ^1B3g -198.3853305675
1 ^3B3g -199.1924570954
2 ^3B3g -198.8815658285
3 ^3B3g -198.4147941797
1 ^1Au -199.1291219788
2 ^1Au -198.7616134494
3 ^1Au -198.2772249743
1 ^3Au -199.1276087577
2 ^3Au -198.8469963106
3 ^3Au -198.3225420537
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 10749.798 2630.115
Date and time (Linux) : Wed Oct 9 12:52:28 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 59 minutes 10 seconds
Total wall time used in DALTON: 43 minutes 50 seconds
Date and time (Linux) : Wed Oct 9 12:52:28 2019
Host name : nazare077.cluster
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