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BSE-PES/Data/diatomics/F2/TZ/f2_f2-32.out
Pierre-Francois Loos 6ff9ad3d11 revision
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 11:08:13 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 3.200
*******************************************************************
*********** 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 1.60000000 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 1.6000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
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: 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 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 27.238885 0.000000 1.000000 0.000000
IC 27.238885 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 18553.59 MHz ( 0.618881 cm-1)
@ Nuclear repulsion energy : 25.312500000000 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 0.32 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.384124 -1.680070 -0.797396
Huckel EHT eigenvalues for symmetry : 2
-0.771939
Huckel EHT eigenvalues for symmetry : 3
-0.771939
Huckel EHT eigenvalues for symmetry : 5
-26.382901 -1.506602 -0.619306
Huckel EHT eigenvalues for symmetry : 6
-0.688061
Huckel EHT eigenvalues for symmetry : 7
-0.688061
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:08:14 2019
Host name : nazare014.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
-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 -198.624021005 1.36D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002454
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.685375356 2.68D-01 -6.14D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002428
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.688070248 5.23D-02 -2.69D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002779
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.688306918 1.52D-02 -2.37D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002506
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.688320895 3.53D-03 -1.40D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002595
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.688321429 5.93D-04 -5.33D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002557
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.688321447 6.14D-05 -1.79D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002562
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.688321447 4.91D-06 -2.20D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002562
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.688321447 6.21D-07 -2.07D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.688321446944 6.21D-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 -26.44679909 -1.67305988 -0.65857522 0.67520065 0.99750311
1.94846224 2.16509105 3.19123965 3.78478894 7.15731318
7.27690094 8.71961346 8.73026397 9.06854443 13.12101394
22.11404154
2 B3u -0.77180574 0.79173495 1.97211221 3.80415442 7.17934916
7.33078255 8.59790168 8.83145536
3 B2u -0.77180574 0.79173495 1.97211221 3.80415442 7.17934916
7.33078255 8.59790168 8.83145536
4 B1g 2.16509105 7.27690094 8.73026397
5 B1u -26.44665953 -1.55245512 -0.06594975 0.76162191 1.17719197
2.25232294 3.09752019 3.38424243 4.42701666 7.30974193
7.41297313 8.79197862 9.00487763 10.14242722 14.05563906
22.13749932
6 B2g -0.70475600 0.93490853 2.52680046 3.94761135 7.33282904
7.35882022 8.97803274 9.02239881
7 B3g -0.70475600 0.93490853 2.52680046 3.94761135 7.33282904
7.35882022 8.97803274 9.02239881
8 Au 2.25232294 7.30974193 8.79197862
E(LUMO) : -0.06594975 au (symmetry 5)
- E(HOMO) : -0.65857522 au (symmetry 1)
------------------------------------------
gap : 0.59262547 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.141 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.688321446944
@ Nuclear repulsion: 25.312500000000
@ Electronic energy: -224.000821446944
@ Final gradient norm: 0.000000620813
Date and time (Linux) : Wed Oct 9 11:08:14 2019
Host name : nazare014.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 0.0069 0.0371 -0.0144 0.1080 0.0000
2 F :s -0.0121 0.6757 0.1280 -0.2186 0.0161 0.5677 0.0000
3 F :s 0.0039 0.0047 -0.0024 -0.5057 0.1006 -0.1358 -0.0000
4 F :s 0.0014 -0.0134 0.0211 2.0820 -0.1972 0.0223 0.0000
5 F :pz -0.0012 -0.0316 0.6088 -0.0221 -0.1592 -0.5040 -0.0000
6 F :pz 0.0004 -0.0161 0.0334 -0.1163 -1.1088 0.4173 0.0000
7 F :pz 0.0004 0.0024 0.0278 0.2113 0.9500 0.2054 0.0000
8 F :dxx 0.0009 0.0008 -0.0000 -0.0510 0.0114 -0.0205 0.0042
9 F :dyy 0.0009 0.0008 -0.0000 -0.0510 0.0114 -0.0205 -0.0042
10 F :dzz 0.0008 0.0008 -0.0020 -0.0499 0.0064 -0.0190 -0.0000
11 F :dxx 0.0016 0.0008 0.0026 -0.3553 0.0411 0.0592 -0.3534
12 F :dyy 0.0016 0.0008 0.0026 -0.3553 0.0411 0.0592 0.3534
13 F :dzz 0.0015 0.0062 -0.0176 -0.3805 0.1525 -0.4547 -0.0000
14 F :fxxz 0.0001 0.0016 -0.0037 0.0080 0.0799 -0.0355 0.0024
15 F :fyyz 0.0001 0.0016 -0.0037 0.0080 0.0799 -0.0355 -0.0024
16 F :fzzz 0.0001 0.0005 -0.0001 0.0102 0.0721 -0.0272 -0.0000
Orbital 8 9 10 11 12 13
1 F :s 0.6437 -0.0956 -0.0600 -0.0000 -0.0421 -0.0000
2 F :s 2.9291 -0.4239 -0.1356 -0.0000 -0.1860 -0.0000
3 F :s -0.9590 0.1055 0.0409 0.0000 0.0579 0.0000
4 F :s 0.7125 -0.0800 0.1871 -0.0000 -0.0633 0.0000
5 F :pz -0.1661 -2.4205 -0.3295 0.0000 0.2226 0.0000
6 F :pz 0.3589 4.0766 0.1917 0.0000 0.6784 -0.0000
7 F :pz -0.0412 0.1028 0.0402 -0.0000 -0.1462 -0.0000
8 F :dxx -0.1391 0.0129 0.0196 -0.0047 -0.2038 -0.4089
9 F :dyy -0.1391 0.0129 0.0196 0.0047 -0.2038 0.4089
10 F :dzz -0.1286 0.0304 -0.0048 0.0000 0.4471 0.0000
11 F :dxx -0.8292 0.0260 -0.0324 -0.0018 0.1506 0.2007
12 F :dyy -0.8292 0.0260 -0.0324 0.0018 0.1506 -0.2007
13 F :dzz -0.6605 0.1814 -0.0470 -0.0000 -0.1388 0.0000
14 F :fxxz -0.0308 -0.3062 0.2950 -0.3533 -0.1202 0.0050
15 F :fyyz -0.0308 -0.3062 0.2950 0.3533 -0.1202 -0.0050
16 F :fzzz -0.0171 -0.2783 -0.1498 -0.0000 -0.1762 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6973 -0.2610 0.0824 -2.4540 -0.0690 -0.0000 0.0302
2 F :px -0.0066 -0.8316 -0.2153 4.0794 -0.0551 0.0000 0.5183
3 F :px -0.0087 0.9126 0.0970 0.2173 0.0391 -0.0000 -0.1006
4 F :dxz -0.0012 -0.0018 -0.0155 0.0082 -0.0597 0.0000 0.7960
5 F :dxz -0.0064 -0.0091 0.6855 0.0080 -0.0064 -0.0000 -0.3639
6 F :fxxx -0.0001 0.0597 0.0188 -0.2979 0.1308 -0.1443 -0.0779
7 F :fxyy -0.0001 0.0597 0.0188 -0.2979 0.1308 0.4330 -0.0779
8 F :fxzz 0.0025 0.0577 0.0066 -0.2855 -0.4232 -0.0000 -0.1332
Orbital 8
1 F :px 0.0406
2 F :px 3.1945
3 F :px -0.4163
4 F :dxz -0.1438
5 F :dxz 0.0690
6 F :fxxx -0.5301
7 F :fxyy -0.5301
8 F :fxzz -0.5562
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6973 -0.2610 0.0824 -2.4540 -0.0690 0.0000 0.0302
2 F :py -0.0066 -0.8316 -0.2153 4.0794 -0.0551 0.0000 0.5183
3 F :py -0.0087 0.9126 0.0970 0.2173 0.0391 -0.0000 -0.1006
4 F :dyz -0.0012 -0.0018 -0.0155 0.0082 -0.0597 0.0000 0.7960
5 F :dyz -0.0064 -0.0091 0.6855 0.0080 -0.0064 -0.0000 -0.3639
6 F :fxxy -0.0001 0.0597 0.0188 -0.2979 0.1308 0.4330 -0.0779
7 F :fyyy -0.0001 0.0597 0.0188 -0.2979 0.1308 -0.1443 -0.0779
8 F :fyzz 0.0025 0.0577 0.0066 -0.2855 -0.4232 -0.0000 -0.1332
Orbital 8
1 F :py 0.0406
2 F :py 3.1945
3 F :py -0.4163
4 F :dyz -0.1438
5 F :dyz 0.0690
6 F :fxxy -0.5301
7 F :fyyy -0.5301
8 F :fyzz -0.5562
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0084 0.0093 0.8178
2 F :dxy 0.7068 0.0037 -0.4013
3 F :fxyz -0.0049 0.7067 -0.0101
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0012 0.0011 0.0323 -0.0584 0.0000 -0.0937
2 F :s -0.0124 0.7179 -0.1333 -0.1220 -0.3948 -0.0000 -0.3834
3 F :s 0.0041 0.0042 -0.0089 -0.3378 -0.5656 -0.0000 -0.2503
4 F :s 0.0007 0.0006 -0.0569 1.2736 3.4583 0.0000 2.0448
5 F :pz -0.0010 0.0527 0.7214 -0.2012 0.0503 0.0000 -0.6442
6 F :pz 0.0001 -0.0009 -0.0445 -0.6454 0.7061 -0.0000 1.2701
7 F :pz 0.0006 -0.0079 0.1738 0.8449 -1.6570 -0.0000 -0.9984
8 F :dxx 0.0010 0.0010 -0.0017 -0.0361 -0.0414 -0.0018 -0.0177
9 F :dyy 0.0010 0.0010 -0.0017 -0.0361 -0.0414 0.0018 -0.0177
10 F :dzz 0.0008 -0.0001 -0.0003 -0.0320 -0.0556 0.0000 -0.0010
11 F :dxx 0.0018 0.0019 -0.0065 -0.2299 -0.4265 0.3567 -0.4490
12 F :dyy 0.0018 0.0019 -0.0065 -0.2299 -0.4265 -0.3567 -0.4490
13 F :dzz 0.0016 -0.0009 0.0005 -0.2553 -0.4307 0.0000 0.3101
14 F :fxxz 0.0001 -0.0002 0.0038 0.0440 -0.0419 0.0008 -0.0985
15 F :fyyz 0.0001 -0.0002 0.0038 0.0440 -0.0419 -0.0008 -0.0985
16 F :fzzz 0.0001 0.0002 0.0045 0.0447 -0.0482 -0.0000 -0.0839
Orbital 8 9 10 11 12
1 F :s -0.6059 0.1222 0.0000 0.1528 0.0000
2 F :s -2.7979 0.6818 0.0000 0.4423 0.0000
3 F :s 1.0455 -0.2632 -0.0000 -0.1793 -0.0000
4 F :s -1.6001 0.7670 -0.0000 -0.0939 0.0000
5 F :pz -0.6355 -2.4034 0.0000 0.2512 0.0000
6 F :pz 0.9712 3.8517 0.0000 0.5145 -0.0000
7 F :pz 0.4474 0.0335 0.0000 -0.1962 -0.0000
8 F :dxx 0.1405 -0.0194 0.0100 -0.0842 0.4103
9 F :dyy 0.1405 -0.0194 -0.0100 -0.0842 -0.4103
10 F :dzz 0.1343 -0.0453 -0.0000 0.0634 -0.0000
11 F :dxx 0.8935 -0.2234 -0.0025 -0.0197 -0.2082
12 F :dyy 0.8935 -0.2234 0.0025 -0.0197 0.2082
13 F :dzz 0.7785 -0.3821 0.0000 -0.0402 -0.0000
14 F :fxxz -0.0773 -0.2281 -0.3536 0.1286 0.0096
15 F :fyyz -0.0773 -0.2281 0.3536 0.1286 -0.0096
16 F :fzzz -0.0717 -0.2848 -0.0000 -0.2913 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7356 -0.1896 0.0359 -2.4990 -0.0000 -0.0249 -0.0815
2 F :px -0.0081 -0.9234 0.1000 4.1481 0.0000 -0.1976 2.6236
3 F :px -0.0022 1.1708 -0.2277 0.0619 -0.0000 0.0676 -0.4332
4 F :dxz -0.0004 0.0035 0.0073 0.0019 0.0000 -0.0967 -0.5734
5 F :dxz 0.0011 0.0269 0.7485 0.0422 -0.0000 0.0097 0.3365
6 F :fxxx 0.0003 0.0641 -0.0090 -0.2922 -0.1443 -0.0769 -0.4111
7 F :fxyy 0.0003 0.0641 -0.0090 -0.2922 0.4330 -0.0769 -0.4111
8 F :fxzz 0.0017 0.0643 0.0039 -0.2986 -0.0000 0.4778 -0.4356
Orbital 8
1 F :px 0.0243
2 F :px -2.3347
3 F :px 0.2942
4 F :dxz -0.5968
5 F :dxz 0.3417
6 F :fxxx 0.4007
7 F :fxyy 0.4007
8 F :fxzz 0.3167
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7356 -0.1896 0.0359 -2.4990 -0.0000 -0.0249 -0.0815
2 F :py -0.0081 -0.9234 0.1000 4.1481 0.0000 -0.1976 2.6236
3 F :py -0.0022 1.1708 -0.2277 0.0619 -0.0000 0.0676 -0.4332
4 F :dyz -0.0004 0.0035 0.0073 0.0019 0.0000 -0.0967 -0.5734
5 F :dyz 0.0011 0.0269 0.7485 0.0422 -0.0000 0.0097 0.3365
6 F :fxxy 0.0003 0.0641 -0.0090 -0.2922 0.4330 -0.0769 -0.4111
7 F :fyyy 0.0003 0.0641 -0.0090 -0.2922 -0.1443 -0.0769 -0.4111
8 F :fyzz 0.0017 0.0643 0.0039 -0.2986 -0.0000 0.4778 -0.4356
Orbital 8
1 F :py 0.0243
2 F :py -2.3347
3 F :py 0.2942
4 F :dyz -0.5968
5 F :dyz 0.3417
6 F :fxxy 0.4007
7 F :fyyy 0.4007
8 F :fyzz 0.3167
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0037 -0.0200 -0.8206
2 F :dxy 0.7134 0.0051 0.4163
3 F :fxyz 0.0016 0.7072 -0.0192
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:08:14 2019
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -199.2791120569976044
Iter. 1: Coupled cluster CC2 energy : -199.2791008631027125
Iter. 2: Coupled cluster CC2 energy : -199.2902331510678096
Iter. 3: Coupled cluster CC2 energy : -199.2933649775524714
Iter. 4: Coupled cluster CC2 energy : -199.2933243927029423
Iter. 5: Coupled cluster CC2 energy : -199.2933130097640912
Iter. 6: Coupled cluster CC2 energy : -199.2933242246548957
Iter. 7: Coupled cluster CC2 energy : -199.2933255722816739
Iter. 8: Coupled cluster CC2 energy : -199.2933252700343587
Iter. 9: Coupled cluster CC2 energy : -199.2933252624213480
CC2 energy converged to within 0.10D-07 is -199.293325262421
Final 2-norm of the CC vector function: 1.57705363D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6883214469
Total MP2 energy: -199.2791120570
Total CC2 energy: -199.2933252624
+--------------------------------------------+
! 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: 20587
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 0.8920593705 24.2741702683
2 1.0301277906 28.0312030966
3 1.0395428378 28.2873995634
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.401265891937669
@@ 1 2 -198.263197471775698
@@ 1 3 -198.253782424571824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8895 %
Double Excitation Contribution : 19.1105 %
||T1||/||T2|| : 2.0574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.878764 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.226772 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.316911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.179877
Printed all double excitations greater than 0.087431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9886 %
Double Excitation Contribution : 9.0114 %
||T1||/||T2|| : 3.1776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.911007 |
| 1 1 | 2 3 | 28 | | -0.227458 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | 0.060777 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.232342 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.079775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.190776
Printed all double excitations greater than 0.060038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7350 %
Double Excitation Contribution : 12.2650 %
||T1||/||T2|| : 2.6746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.559490 |
| 3 3 | 1 1 | 47 | | -0.559490 |
| 6 6 | 1 1 | 82 | | 0.311859 |
| 7 7 | 1 1 | 89 | | 0.311859 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | 0.109290 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.109290 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.177064 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.177064 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | 0.075967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.187334
Printed all double excitations greater than 0.070043
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8319501479 22.6385151179
2 0.9644007092 26.2426782307
3 1.0005144571 27.2253833010
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.461375114526277
@@ 1 2 -198.328924553209106
@@ 1 3 -198.292810805275536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3331 %
Double Excitation Contribution (+/-): 0.2724 % / 1.3946 %
||T1||/||T2|| : 7.6805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.971843 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.070311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198326
Printed all double excitations greater than 0.025822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9306 %
Double Excitation Contribution (+/-): 0.9101 % / 1.1593 %
||T1||/||T2|| : 6.8792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.654761 |
| 3 3 | 1 1 | 47 | | 0.654741 |
| 6 6 | 1 1 | 82 | | 0.202017 |
| 7 7 | 1 1 | 89 | | 0.202007 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.055628 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.055626 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.063453 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.063450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197920
Printed all double excitations greater than 0.028771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7895 %
Double Excitation Contribution (+/-): 1.3181 % / 1.8925 %
||T1||/||T2|| : 5.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.691761 |
| 3 3 | 1 1 | 47 | | -0.691738 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.069763 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | 0.069758 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.076686 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | 0.076679 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.036470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035836
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0873347498 2.3764994303
2 0.9069211025 24.6785785683
3 0.9447282413 25.7073631468
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.205990512671235
@@ 2 2 -198.386404159919607
@@ 2 3 -198.348597021166682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9112 %
Double Excitation Contribution : 7.0888 %
||T1||/||T2|| : 3.6203
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 | 52 | | 0.959551 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.213833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192781
Printed all double excitations greater than 0.053249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3761 %
Double Excitation Contribution : 12.6239 %
||T1||/||T2|| : 2.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.813174 |
| 5 6 | 2 1 | 53 | | -0.454473 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.071368 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | -0.165007 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.243937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.186950
Printed all double excitations greater than 0.071060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6982 %
Double Excitation Contribution : 5.3018 %
||T1||/||T2|| : 4.2263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.500866 |
| 5 6 | 2 1 | 53 | | 0.831454 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.128817 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.068898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194626
Printed all double excitations greater than 0.046051
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0510113070 1.3880882744
2 0.8885508704 24.1786991237
3 0.9176907340 24.9716351481
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.242313955400107
@@ 2 2 -198.404774392053724
@@ 2 3 -198.375634528448103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2309 %
Double Excitation Contribution (+/-): 0.3256 % / 1.4435 %
||T1||/||T2|| : 7.4517
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 | 52 | | 0.984993 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.089717 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198223
Printed all double excitations greater than 0.026601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5718 %
Double Excitation Contribution (+/-): 1.3619 % / 2.0663 %
||T1||/||T2|| : 5.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.969272 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.097993 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.107021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1128 %
Double Excitation Contribution (+/-): 1.5325 % / 2.3548 %
||T1||/||T2|| : 4.9725
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 | 53 | | 0.973437 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | 0.049183 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.095339 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.100508 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.058604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196074
Printed all double excitations greater than 0.039432
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0873347498 2.3764994303
2 0.9069211025 24.6785785683
3 0.9447282413 25.7073631468
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.205990512671207
@@ 3 2 -198.386404159919607
@@ 3 3 -198.348597021166682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9112 %
Double Excitation Contribution : 7.0888 %
||T1||/||T2|| : 3.6203
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 | 55 | | 0.959551 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.213833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192781
Printed all double excitations greater than 0.053249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3761 %
Double Excitation Contribution : 12.6239 %
||T1||/||T2|| : 2.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.813174 |
| 5 7 | 2 1 | 56 | | -0.454473 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.071368 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | -0.165007 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.243937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.186950
Printed all double excitations greater than 0.071060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6982 %
Double Excitation Contribution : 5.3018 %
||T1||/||T2|| : 4.2263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.500866 |
| 5 7 | 2 1 | 56 | | 0.831454 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.128817 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.068898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.194626
Printed all double excitations greater than 0.046051
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0510113070 1.3880882744
2 0.8885508704 24.1786991237
3 0.9176907340 24.9716351481
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.242313955400107
@@ 3 2 -198.404774392053696
@@ 3 3 -198.375634528448074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2309 %
Double Excitation Contribution (+/-): 0.3256 % / 1.4435 %
||T1||/||T2|| : 7.4517
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 | 55 | | 0.984993 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.089717 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198223
Printed all double excitations greater than 0.026601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5718 %
Double Excitation Contribution (+/-): 1.3619 % / 2.0663 %
||T1||/||T2|| : 5.3075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.969272 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.097993 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.107021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196542
Printed all double excitations greater than 0.037031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1128 %
Double Excitation Contribution (+/-): 1.5325 % / 2.3548 %
||T1||/||T2|| : 4.9725
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 | 56 | | 0.973437 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | 0.049183 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.095339 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.100508 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.058604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196074
Printed all double excitations greater than 0.039432
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0199375274 27.7539119279
2 1.0212577065 27.7898358280
3 1.1184010672 30.4332411413
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.273387735035612
@@ 4 2 -198.272067555956255
@@ 4 3 -198.174924195189220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.7539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7887 %
Double Excitation Contribution : 9.2113 %
||T1||/||T2|| : 3.1395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.671097 |
| 3 2 | 1 1 | 10 | | -0.671111 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.072821 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.072823 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.164995 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.164998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.190566
Printed all double excitations greater than 0.060700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2243 %
Double Excitation Contribution : 9.7757 %
||T1||/||T2|| : 3.0380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.666358 |
| 3 2 | 1 1 | 10 | | 0.666342 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.077666 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.077662 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.167237 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.167233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.189973
Printed all double excitations greater than 0.062532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4057 %
Double Excitation Contribution : 6.5943 %
||T1||/||T2|| : 3.7636
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 | 37 | | 0.673370 |
| 7 6 | 1 1 | 30 | | -0.673642 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.131945 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.131999 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.053673 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.053692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193293
Printed all double excitations greater than 0.051359
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0005134196 27.2253550678
2 1.0198448763 27.7513907648
3 1.0988691964 29.9017519009
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.292811842827206
@@ 4 2 -198.273480386075363
@@ 4 3 -198.194456065979267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7895 %
Double Excitation Contribution (+/-): 1.3180 % / 1.8925 %
||T1||/||T2|| : 5.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.691742 |
| 3 2 | 1 1 | 10 | | 0.691755 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.069762 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.069760 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.076682 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.076684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8036 %
Double Excitation Contribution (+/-): 1.7341 % / 2.4624 %
||T1||/||T2|| : 4.7780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.689340 |
| 3 2 | 1 1 | 10 | | -0.689334 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.077522 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.077522 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.084778 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.084777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3471 %
Double Excitation Contribution (+/-): 1.5384 % / 2.1145 %
||T1||/||T2|| : 5.1357
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 | 37 | | 0.693238 |
| 7 6 | 1 1 | 30 | | 0.693332 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.041280 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.041276 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.066943 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.072683 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.066951 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.072692 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.042717 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.042720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038225
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
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 0.4723907048 12.8544049659
2 0.9679505367 26.3392739494
3 0.9894213206 26.9235237016
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.820934557608894
@@ 5 2 -198.325374725755836
@@ 5 3 -198.303903941775104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6784 %
Double Excitation Contribution : 3.3216 %
||T1||/||T2|| : 5.3950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.935808 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.066719 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.057302 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.050603 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.044959 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.044959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.196650
Printed all double excitations greater than 0.036450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0801 %
Double Excitation Contribution : 7.9199 %
||T1||/||T2|| : 3.4097
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 | 83 | | -0.677825 |
| 3 7 | 1 1 | 90 | | 0.677825 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.145347 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.145347 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.067103 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.067103 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068908 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.191917
Printed all double excitations greater than 0.056285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8772 %
Double Excitation Contribution : 13.1228 %
||T1||/||T2|| : 2.5730
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 | 83 | | -0.355134 |
| 3 7 | 1 1 | 90 | | -0.355134 |
| 5 1 | 1 2 | 15 | | 0.743401 |
| 5 1 | 2 3 | 30 | | 0.226449 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.093168 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.093168 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.256243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.186416
Printed all double excitations greater than 0.072451
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
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 0.1007241014 2.7408422214
2 0.9115937617 24.8057280928
3 0.9433298850 25.6693119363
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.192601161059116
@@ 5 2 -198.381731500730098
@@ 5 3 -198.349995377462704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5380 %
Double Excitation Contribution (+/-): 0.1127 % / 0.3493 %
||T1||/||T2|| : 14.6788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.989696 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.015301 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.020404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8675 %
Double Excitation Contribution (+/-): 0.8554 % / 1.2772 %
||T1||/||T2|| : 6.7744
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 | 83 | | -0.626139 |
| 3 7 | 1 1 | 90 | | -0.626139 |
| 5 1 | 1 2 | 15 | | -0.371847 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.059583 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.059583 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.051366 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.051366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0772 %
Double Excitation Contribution (+/-): 0.4206 % / 1.5022 %
||T1||/||T2|| : 7.1420
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 | 83 | | 0.263682 |
| 3 7 | 1 1 | 90 | | 0.263682 |
| 5 1 | 1 2 | 15 | | -0.902475 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.069346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198068
Printed all double excitations greater than 0.027733
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1459753173 3.9721904441
2 0.8557244148 23.2854458282
3 0.9901871922 26.9443641258
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.147349945127132
@@ 6 2 -198.437600847648270
@@ 6 3 -198.303138070257063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4627 %
Double Excitation Contribution : 8.5373 %
||T1||/||T2|| : 3.2731
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 | 22 | | 0.952331 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.241393 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.060570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.191272
Printed all double excitations greater than 0.058437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2237 %
Double Excitation Contribution : 8.7763 %
||T1||/||T2|| : 3.2240
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 | 53 | | 0.948400 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.207352 |
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.062165 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.097076 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.064745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.191022
Printed all double excitations greater than 0.059250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9281 %
Double Excitation Contribution : 9.0719 %
||T1||/||T2|| : 3.1659
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 | 23 | | 0.942162 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.074439 |
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | -0.076028 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.210198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.190712
Printed all double excitations greater than 0.060239
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1190399370 3.2392414623
2 0.8366963363 22.7676654747
3 0.9740504518 26.5052610836
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.174285325410750
@@ 6 2 -198.456628926098659
@@ 6 3 -198.319274810630930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0194 %
Double Excitation Contribution (+/-): 0.3086 % / 1.6720 %
||T1||/||T2|| : 7.0348
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 | 22 | | 0.984288 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.100205 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7647 %
Double Excitation Contribution (+/-): 1.2833 % / 1.9520 %
||T1||/||T2|| : 5.4690
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 | 53 | | 0.975744 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.099002 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | -0.035986 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.037413 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.091290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196738
Printed all double excitations greater than 0.035974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9533 %
Double Excitation Contribution (+/-): 1.5696 % / 2.4771 %
||T1||/||T2|| : 4.8695
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 | 23 | | 0.972768 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.050660 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.101865 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.108251 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.041958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.040233
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1459753173 3.9721904441
2 0.8557244148 23.2854458282
3 0.9901871922 26.9443641258
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.147349945127104
@@ 7 2 -198.437600847648241
@@ 7 3 -198.303138070257063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4627 %
Double Excitation Contribution : 8.5373 %
||T1||/||T2|| : 3.2731
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 | 25 | | 0.952331 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.241393 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.060570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.191272
Printed all double excitations greater than 0.058437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2237 %
Double Excitation Contribution : 8.7763 %
||T1||/||T2|| : 3.2240
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 | 56 | | 0.948400 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.207352 |
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.062165 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.097076 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.064745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.191022
Printed all double excitations greater than 0.059250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9281 %
Double Excitation Contribution : 9.0719 %
||T1||/||T2|| : 3.1659
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 | 26 | | 0.942162 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.074439 |
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | -0.076028 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.210198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.190712
Printed all double excitations greater than 0.060239
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1190399370 3.2392414623
2 0.8366963363 22.7676654747
3 0.9740504518 26.5052610836
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.174285325410722
@@ 7 2 -198.456628926098659
@@ 7 3 -198.319274810630930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0194 %
Double Excitation Contribution (+/-): 0.3086 % / 1.6720 %
||T1||/||T2|| : 7.0348
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 | 25 | | 0.984288 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.100205 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7647 %
Double Excitation Contribution (+/-): 1.2833 % / 1.9520 %
||T1||/||T2|| : 5.4690
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 | 56 | | 0.975744 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.099002 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | -0.035986 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.037413 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.091290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196738
Printed all double excitations greater than 0.035974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9533 %
Double Excitation Contribution (+/-): 1.5696 % / 2.4771 %
||T1||/||T2|| : 4.8695
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 | 26 | | 0.972768 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.050660 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.101865 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.108251 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.041958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195912
Printed all double excitations greater than 0.040233
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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. 37
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9668472891 26.3092530555
2 0.9679501465 26.3392633330
3 1.1712188776 31.8704868717
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.326477973341156
@@ 8 2 -198.325375115901693
@@ 8 3 -198.122106384846290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3162 %
Double Excitation Contribution : 7.6838 %
||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 | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.678655 |
| 3 6 | 1 1 | 30 | | -0.678964 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.144543 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.144474 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.065645 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.065614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
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 : 26.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0800 %
Double Excitation Contribution : 7.9200 %
||T1||/||T2|| : 3.4097
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 | 37 | | 0.677957 |
| 3 6 | 1 1 | 30 | | 0.677692 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.145321 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.145375 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.067091 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.067119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.191917
Printed all double excitations greater than 0.056285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7253 %
Double Excitation Contribution : 8.2747 %
||T1||/||T2|| : 3.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 17 | | 0.674351 |
| 7 2 | 1 1 | 10 | | -0.671553 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.063414 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.063671 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.152225 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.152864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.191547
Printed all double excitations greater than 0.057532
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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. 37
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9477171674 25.7886959631
2 0.9672901191 26.3213030739
3 1.1527376004 31.3675857385
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.345608095070958
@@ 8 2 -198.326035143299833
@@ 8 3 -198.140587661993095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0677 %
Double Excitation Contribution (+/-): 1.2020 % / 1.7303 %
||T1||/||T2|| : 5.7535
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 | 37 | | 0.694298 |
| 3 6 | 1 1 | 30 | | 0.694310 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.069800 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.069799 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.064172 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.064171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.197046
Printed all double excitations greater than 0.034248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5816 %
Double Excitation Contribution (+/-): 1.4032 % / 2.0152 %
||T1||/||T2|| : 5.3154
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 | 37 | | 0.694340 |
| 3 6 | 1 1 | 30 | | -0.694305 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.073930 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.073933 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.068109 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.068112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.196552
Printed all double excitations greater than 0.036978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0156 %
Double Excitation Contribution (+/-): 1.6544 % / 2.3300 %
||T1||/||T2|| : 4.9089
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 | 17 | | 0.691995 |
| 7 2 | 1 1 | 10 | | 0.692024 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.073081 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.080144 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.073075 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.080138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195975
Printed all double excitations greater than 0.039922
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.2933252624213480
Iter. 1: Coupled cluster CCSD energy : -199.2609283060781422
Iter. 2: Coupled cluster CCSD energy : -199.2723390962101746
Iter. 3: Coupled cluster CCSD energy : -199.2814498239113163
Iter. 4: Coupled cluster CCSD energy : -199.2823763100091981
Iter. 5: Coupled cluster CCSD energy : -199.2825803480455420
Iter. 6: Coupled cluster CCSD energy : -199.2826021796656732
Iter. 7: Coupled cluster CCSD energy : -199.2825948445517383
Iter. 8: Coupled cluster CCSD energy : -199.2825711913272357
Iter. 9: Coupled cluster CCSD energy : -199.2825685369029145
Iter. 10: Coupled cluster CCSD energy : -199.2825678706474548
Iter. 11: Coupled cluster CCSD energy : -199.2825673055240543
Iter. 12: Coupled cluster CCSD energy : -199.2825673886034394
Iter. 13: Coupled cluster CCSD energy : -199.2825673616580389
Iter. 14: Coupled cluster CCSD energy : -199.2825673430105553
Iter. 15: Coupled cluster CCSD energy : -199.2825673715441042
Iter. 16: Coupled cluster CCSD energy : -199.2825673848222152
Iter. 17: Coupled cluster CCSD energy : -199.2825673835717453
CCSD energy converged to within 0.10D-07 is -199.282567383572
Final 2-norm of the CC vector function: 1.89848077D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6883214469
Total RSTAR energy: -199.2933252624
Total CCSD energy: -199.2825673836
+--------------------------------------------+
! 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: 20587
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 0.2904173267 7.9026574572
2 0.6583351347 17.9142102891
3 0.8284474432 22.5432016734
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.992150056904251
@@ 1 2 -198.624232248875074
@@ 1 3 -198.454119940419616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1200 %
Double Excitation Contribution : 99.8800 %
||T1||/||T2|| : 0.0347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.012989 |
| 3 3 | 1 1 | 47 | | 0.012989 |
| 5 5 | 1 2 | 68 | | 0.017704 |
| 6 6 | 1 1 | 82 | | -0.014808 |
| 7 7 | 1 1 | 89 | | -0.014808 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.550994 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.550994 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.423304 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.423304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.006928
Printed all double excitations greater than 0.199880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.6203 %
Double Excitation Contribution : 83.3797 %
||T1||/||T2|| : 0.4465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.167243 |
| 1 1 | 3 3 | 29 | | -0.102229 |
| 5 5 | 1 2 | 68 | | -0.346945 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.847170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.081536
Printed all double excitations greater than 0.182625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9985 %
Double Excitation Contribution : 95.0015 %
||T1||/||T2|| : 0.2294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.070226 |
| 1 1 | 2 3 | 28 | | -0.069339 |
| 2 2 | 1 1 | 40 | | -0.052553 |
| 3 3 | 1 1 | 47 | | -0.052553 |
| 5 5 | 1 2 | 68 | | 0.181015 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.361597 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.361597 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.302878 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.469591 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.469591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9178
Printed all single excitations greater than 0.044715
Printed all double excitations greater than 0.194937
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
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 0.8190481907 22.2874350025
2 0.9694551444 26.3802164073
3 1.0143370830 27.6015160842
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.463519192913395
@@ 1 2 -198.313112239218043
@@ 1 3 -198.268230300563090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2822 %
Double Excitation Contribution (+/-): 0.1659 % / 2.5519 %
||T1||/||T2|| : 5.9829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.966487 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.113344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4123 %
Double Excitation Contribution (+/-): 0.3502 % / 1.2375 %
||T1||/||T2|| : 7.8731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.225094 |
| 2 2 | 1 1 | 40 | | 0.591716 |
| 3 3 | 1 1 | 47 | | 0.591716 |
| 6 6 | 1 1 | 82 | | 0.320793 |
| 7 7 | 1 1 | 89 | | 0.320793 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.026791 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.038047 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.026791 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.038047 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.047200 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.047200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0728 %
Double Excitation Contribution (+/-): 0.2337 % / 1.6934 %
||T1||/||T2|| : 7.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.960341 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.085998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198063
Printed all double excitations greater than 0.027764
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.0769645978 2.0943132400
2 0.6624444360 18.0260300662
3 0.9484437631 25.8084676382
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.205602785817945
@@ 2 2 -198.620122947553739
@@ 2 3 -198.334123620510752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2041 %
Double Excitation Contribution : 12.7959 %
||T1||/||T2|| : 2.6106
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 | 52 | | 0.929359 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.324920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.186766
Printed all double excitations greater than 0.071543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0174 %
Double Excitation Contribution : 87.9826 %
||T1||/||T2|| : 0.3696
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 | 23 | | -0.110918 |
| 5 6 | 1 1 | 52 | | 0.314131 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.899600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.069332
Printed all double excitations greater than 0.187598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1082 %
Double Excitation Contribution : 5.8918 %
||T1||/||T2|| : 3.9966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.808263 |
| 5 6 | 2 1 | 53 | | 0.533996 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.061049 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.120413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194019
Printed all double excitations greater than 0.048546
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.0460362409 1.2527098374
2 0.5926905228 16.1279295342
3 0.9011611661 24.5218427264
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.236531142718491
@@ 2 2 -198.689876860746665
@@ 2 3 -198.381406217450376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3688 %
Double Excitation Contribution (+/-): 0.1518 % / 2.4793 %
||T1||/||T2|| : 6.0833
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 | 52 | | 0.980118 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.135241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197351
Printed all double excitations greater than 0.032442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1886 %
Double Excitation Contribution (+/-): 2.3091 % / 72.5023 %
||T1||/||T2|| : 0.5803
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 | 23 | | -0.202216 |
| 5 6 | 1 1 | 52 | | 0.430138 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.819832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.100377
Printed all double excitations greater than 0.172987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9462 %
Double Excitation Contribution (+/-): 0.2788 % / 1.7750 %
||T1||/||T2|| : 6.9058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.788362 |
| 5 6 | 2 1 | 53 | | 0.589201 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.029660 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.062150 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.043456 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.053156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028662
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.0769645978 2.0943132400
2 0.6624444360 18.0260300662
3 0.9484437631 25.8084676382
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.205602785817945
@@ 3 2 -198.620122947553710
@@ 3 3 -198.334123620510752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2041 %
Double Excitation Contribution : 12.7959 %
||T1||/||T2|| : 2.6106
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 | 55 | | 0.929359 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.324920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.186766
Printed all double excitations greater than 0.071543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0174 %
Double Excitation Contribution : 87.9826 %
||T1||/||T2|| : 0.3696
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 | 26 | | -0.110918 |
| 5 7 | 1 1 | 55 | | 0.314131 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.899600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.069332
Printed all double excitations greater than 0.187598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1082 %
Double Excitation Contribution : 5.8918 %
||T1||/||T2|| : 3.9966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.808263 |
| 5 7 | 2 1 | 56 | | 0.533996 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.061049 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.120413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194019
Printed all double excitations greater than 0.048546
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.0460362409 1.2527098374
2 0.5926905228 16.1279295342
3 0.9011611661 24.5218427264
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.236531142718519
@@ 3 2 -198.689876860746665
@@ 3 3 -198.381406217450376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3688 %
Double Excitation Contribution (+/-): 0.1518 % / 2.4793 %
||T1||/||T2|| : 6.0833
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 | 55 | | 0.980118 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.135241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197351
Printed all double excitations greater than 0.032442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1886 %
Double Excitation Contribution (+/-): 2.3091 % / 72.5023 %
||T1||/||T2|| : 0.5803
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 | 26 | | -0.202216 |
| 5 7 | 1 1 | 55 | | 0.430138 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.819832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.100377
Printed all double excitations greater than 0.172987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9462 %
Double Excitation Contribution (+/-): 0.2788 % / 1.7750 %
||T1||/||T2|| : 6.9058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.788362 |
| 5 7 | 2 1 | 56 | | 0.589201 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.029660 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.062150 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.043456 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.053156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197936
Printed all double excitations greater than 0.028662
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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 0.2876605943 7.8276429530
2 0.7775296930 21.1576592101
3 1.0517724484 28.6201841941
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.994906789293339
@@ 4 2 -198.505037690601426
@@ 4 3 -198.230794935199157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0434 %
Double Excitation Contribution : 99.9566 %
||T1||/||T2|| : 0.0208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.009136 |
| 3 2 | 1 1 | 10 | | -0.009136 |
| 6 7 | 1 1 | 37 | | 0.010386 |
| 7 6 | 1 1 | 30 | | 0.010386 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.794277 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.592688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.004166
Printed all double excitations greater than 0.199957
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3129 %
Double Excitation Contribution : 99.6871 %
||T1||/||T2|| : 0.0560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.032323 |
| 3 2 | 1 1 | 10 | | -0.032323 |
| 6 7 | 1 1 | 37 | | -0.021496 |
| 7 6 | 1 1 | 30 | | -0.021496 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.569133 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.771385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.011187
Printed all double excitations greater than 0.199687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6577 %
Double Excitation Contribution : 6.3423 %
||T1||/||T2|| : 3.8428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.652007 |
| 3 2 | 1 1 | 10 | | -0.652005 |
| 6 7 | 1 1 | 37 | | 0.205837 |
| 7 6 | 1 1 | 30 | | -0.205836 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | 1004 | -0.066067 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | 3687 | 0.066067 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.123925 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.123924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.193554
Printed all double excitations greater than 0.050368
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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 0.2836081271 7.7173697106
2 0.6943941829 18.8954269042
3 1.0189353681 27.7266417865
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.998959256507931
@@ 4 2 -198.588173200667484
@@ 4 3 -198.263632015471444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1669 %
Double Excitation Contribution (+/-): 0.0636 % / 99.7695 %
||T1||/||T2|| : 0.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.016750 |
| 3 2 | 1 1 | 10 | | 0.016750 |
| 6 7 | 1 1 | 37 | | 0.021197 |
| 7 6 | 1 1 | 30 | | -0.021197 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.812444 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.565448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.008171
Printed all double excitations greater than 0.199833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8668 %
Double Excitation Contribution (+/-): 0.0937 % / 99.0395 %
||T1||/||T2|| : 0.0935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.054064 |
| 3 2 | 1 1 | 10 | | 0.054064 |
| 6 7 | 1 1 | 37 | | -0.034609 |
| 7 6 | 1 1 | 30 | | 0.034609 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.540093 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.788646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.018620
Printed all double excitations greater than 0.199131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1647 %
Double Excitation Contribution (+/-): 0.2738 % / 1.5615 %
||T1||/||T2|| : 7.3135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.643351 |
| 3 2 | 1 1 | 10 | | 0.643351 |
| 6 7 | 1 1 | 37 | | 0.274985 |
| 7 6 | 1 1 | 30 | | 0.274985 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.027341 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.039574 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.027341 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.039574 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.057649 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.057649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.198156
Printed all double excitations greater than 0.027095
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
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 0.4712573493 12.8235647923
2 0.7665718152 20.8594801875
3 0.8026679315 21.8417054779
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.811310034320030
@@ 5 2 -198.515995568387041
@@ 5 3 -198.479899452040485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1959 %
Double Excitation Contribution : 6.8041 %
||T1||/||T2|| : 3.7009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.915107 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 3 1 3 | 1 29 | 2689 | 0.053820 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.105673 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.090254 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.105408 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.105408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.193076
Printed all double excitations greater than 0.052169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3570 %
Double Excitation Contribution : 99.6430 %
||T1||/||T2|| : 0.0599
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 | 83 | | 0.036138 |
| 3 7 | 1 1 | 90 | | -0.036138 |
| 6 2 | 1 1 | 43 | | 0.020525 |
| 7 3 | 1 1 | 50 | | -0.020525 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.677282 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.677282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.011950
Printed all double excitations greater than 0.199643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2116 %
Double Excitation Contribution : 91.7884 %
||T1||/||T2|| : 0.2991
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 | | 0.265005 |
| 5 1 | 1 3 | 29 | | 0.098725 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.635226 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.635226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.057312
Printed all double excitations greater than 0.191612
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
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 0.0821775704 2.2361654406
2 0.2985699317 8.1245011241
3 0.9116597873 24.8075247423
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.200389813209370
@@ 5 2 -198.983997451907555
@@ 5 3 -198.370907596225067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5225 %
Double Excitation Contribution (+/-): 0.1020 % / 0.3755 %
||T1||/||T2|| : 14.4372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.989495 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003417 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.008756 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.008068 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012272 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006125 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003286 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004762 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008106 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008106 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003361 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003583 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.010091 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.008099 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003645 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005138 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005138 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007051 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004487 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003407 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003407 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010771 |
| 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002933 |
| 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002933 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011708 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004136 |
| 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003207 |
| 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003207 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003142 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004076 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003400 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003314 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.002907 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004004 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004132 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005164 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003118 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003679 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003193 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004101 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007319 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004101 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007319 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.002907 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004004 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003575 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004132 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005164 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003118 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003679 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003193 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004408 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011530 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003180 |
| 5 2 1 2 | 1 1 3 1 | 29 40 | (-) 3773 | 0.002840 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006072 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004699 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006354 |
| 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.002956 |
| 1 2 5 2 | 11 5 2 1 | 80 44 | (-) 4208 | -0.002840 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003080 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003374 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006072 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004699 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006354 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003080 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003374 |
| 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.002956 |
| 1 3 5 3 | 4 5 2 1 | 73 51 | (-) 4873 | -0.002840 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005305 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003157 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003457 |
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | -0.002838 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.002774 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003349 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005839 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007869 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003575 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003172 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003858 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005038 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003161 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003981 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004503 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007249 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005839 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007869 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003858 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005038 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003161 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003981 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003575 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003172 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004503 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007249 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003234 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003234 |
| 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002949 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007249 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003221 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003187 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003187 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004337 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.003870 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008003 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003282 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.003953 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003432 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003657 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.004489 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003085 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003780 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003420 |
| 6 5 1 6 | 2 5 3 1 | 16 56 | (-) 12876 | 0.002765 |
| 2 5 5 6 | 7 3 2 1 | 52 54 | (-) 12776 | -0.002780 |
| 6 8 1 7 | 2 1 3 1 | 16 66 | (-) 13556 | -0.002765 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003234 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003234 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003187 |
| 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002949 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007249 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003221 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003187 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004337 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.003870 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008003 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003282 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.003953 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003432 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003657 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.004489 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003085 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003780 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003420 |
| 7 8 1 6 | 2 2 3 1 | 16 53 | (-) 17296 | -0.002765 |
| 7 5 1 7 | 2 5 3 1 | 16 59 | (-) 17704 | -0.002765 |
| 4 5 6 7 | 3 3 1 1 | 55 57 | (-) 17607 | -0.002780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.002764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2815 %
Double Excitation Contribution (+/-): 0.0617 % / 99.6568 %
||T1||/||T2|| : 0.0531
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 | 83 | | 0.023888 |
| 3 7 | 1 1 | 90 | | 0.023888 |
| 5 1 | 1 2 | 15 | | 0.012604 |
| 5 1 | 1 3 | 29 | | 0.027271 |
| 6 2 | 1 1 | 43 | | -0.016481 |
| 7 3 | 1 1 | 50 | | -0.016481 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.700126 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.010611
Printed all double excitations greater than 0.199718
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9991 %
Double Excitation Contribution (+/-): 0.2086 % / 2.7922 %
||T1||/||T2|| : 5.6854
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 | 83 | | -0.348502 |
| 3 7 | 1 1 | 90 | | -0.348502 |
| 5 1 | 1 2 | 15 | | -0.814875 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | -0.119890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.196976
Printed all double excitations greater than 0.034646
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.1221552651 3.3240138512
2 0.6157019409 16.7541020738
3 0.8930969582 24.3024044670
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.160412118496765
@@ 6 2 -198.666865442630979
@@ 6 3 -198.389470425348122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3817 %
Double Excitation Contribution : 18.6183 %
||T1||/||T2|| : 2.0907
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 | 22 | | 0.898032 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.403269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.180424
Printed all double excitations greater than 0.086298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3049 %
Double Excitation Contribution : 81.6951 %
||T1||/||T2|| : 0.4734
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 | 54 | | -0.115289 |
| 5 2 | 1 1 | 22 | | 0.401336 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.864930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.085569
Printed all double excitations greater than 0.180771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4204 %
Double Excitation Contribution : 6.5796 %
||T1||/||T2|| : 3.7681
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 | 53 | | 0.948741 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.152566 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.053567 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.051335 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.061792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193308
Printed all double excitations greater than 0.051302
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.1072478503 2.9183624602
2 0.5359748899 14.5846186548
3 0.8641777845 23.5154737201
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.175319533270823
@@ 6 2 -198.746592493713734
@@ 6 3 -198.418389599058742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1715 %
Double Excitation Contribution (+/-): 0.1242 % / 3.7042 %
||T1||/||T2|| : 5.0120
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 | 22 | | 0.974555 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.175462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3305 %
Double Excitation Contribution (+/-): 1.6458 % / 62.0237 %
||T1||/||T2|| : 0.7554
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 | 54 | | -0.205631 |
| 5 2 | 1 1 | 22 | | 0.544896 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.755223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.120550
Printed all double excitations greater than 0.159586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9803 %
Double Excitation Contribution (+/-): 0.4074 % / 1.6123 %
||T1||/||T2|| : 6.9650
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 | 53 | | 0.947670 |
| 5 2 | 2 1 | 23 | | 0.266183 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.072086 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.030226 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.044860 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.042522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028423
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.1221552651 3.3240138512
2 0.6157019409 16.7541020738
3 0.8930969582 24.3024044670
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.160412118496765
@@ 7 2 -198.666865442630979
@@ 7 3 -198.389470425348122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3817 %
Double Excitation Contribution : 18.6183 %
||T1||/||T2|| : 2.0907
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 | 25 | | 0.898032 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.403269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.180424
Printed all double excitations greater than 0.086298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3049 %
Double Excitation Contribution : 81.6951 %
||T1||/||T2|| : 0.4734
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 | 57 | | -0.115289 |
| 5 3 | 1 1 | 25 | | 0.401336 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.864930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.085569
Printed all double excitations greater than 0.180771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4204 %
Double Excitation Contribution : 6.5796 %
||T1||/||T2|| : 3.7681
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 | 56 | | 0.948741 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.152566 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.053567 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.051335 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.061792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193308
Printed all double excitations greater than 0.051302
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.1072478503 2.9183624602
2 0.5359748899 14.5846186548
3 0.8641777845 23.5154737201
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.175319533270795
@@ 7 2 -198.746592493713763
@@ 7 3 -198.418389599058742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1715 %
Double Excitation Contribution (+/-): 0.1242 % / 3.7042 %
||T1||/||T2|| : 5.0120
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 | 25 | | 0.974555 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.175462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.3305 %
Double Excitation Contribution (+/-): 1.6458 % / 62.0237 %
||T1||/||T2|| : 0.7554
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 | 57 | | -0.205631 |
| 5 3 | 1 1 | 25 | | 0.544896 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.755223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.120550
Printed all double excitations greater than 0.159586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9803 %
Double Excitation Contribution (+/-): 0.4074 % / 1.6123 %
||T1||/||T2|| : 6.9650
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 | 56 | | 0.947670 |
| 5 3 | 2 1 | 26 | | 0.266183 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.072086 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.030226 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.044860 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.042522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028423
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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 0.2957797249 8.0485757368
2 0.7665718152 20.8594801891
3 0.9990778024 27.1862899360
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.986787658632664
@@ 8 2 -198.515995568327440
@@ 8 3 -198.283489581199518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0478 %
Double Excitation Contribution : 99.9522 %
||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 7 | 1 1 | 37 | | -0.011987 |
| 3 6 | 1 1 | 30 | | 0.011987 |
| 6 3 | 1 1 | 17 | | 0.008315 |
| 7 2 | 1 1 | 10 | | -0.008315 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701184 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.004371
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3570 %
Double Excitation Contribution : 99.6430 %
||T1||/||T2|| : 0.0599
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 | 37 | | -0.036138 |
| 3 6 | 1 1 | 30 | | -0.036138 |
| 6 3 | 1 1 | 17 | | -0.020525 |
| 7 2 | 1 1 | 10 | | -0.020525 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.677282 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.677282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.011950
Printed all double excitations greater than 0.199643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4779 %
Double Excitation Contribution : 5.5221 %
||T1||/||T2|| : 4.1363
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 | 37 | | 0.677005 |
| 3 6 | 1 1 | 30 | | -0.677008 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.112542 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.112542 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | -0.047207 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | 0.047208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194400
Printed all double excitations greater than 0.046998
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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 0.2974315372 8.0935238346
2 0.6807643806 18.5245411176
3 0.9724711613 26.4622864045
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.985135846383628
@@ 8 2 -198.601803002947520
@@ 8 3 -198.310096222226917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1892 %
Double Excitation Contribution (+/-): 0.0620 % / 99.7488 %
||T1||/||T2|| : 0.0435
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 | 37 | | -0.023815 |
| 3 6 | 1 1 | 30 | | -0.023815 |
| 6 3 | 1 1 | 17 | | 0.016480 |
| 7 2 | 1 1 | 10 | | 0.016480 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700491 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.008700
Printed all double excitations greater than 0.199811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9013 %
Double Excitation Contribution (+/-): 0.0958 % / 99.0028 %
||T1||/||T2|| : 0.0954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.055638 |
| 3 6 | 1 1 | 30 | | 0.055638 |
| 6 3 | 1 1 | 17 | | -0.034625 |
| 7 2 | 1 1 | 10 | | 0.034625 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.675164 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.675164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.018988
Printed all double excitations greater than 0.199097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3073 %
Double Excitation Contribution (+/-): 0.3452 % / 1.3475 %
||T1||/||T2|| : 7.6208
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 | 37 | | 0.680638 |
| 3 6 | 1 1 | 30 | | 0.680638 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.055057 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.055057 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.032013 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (-) 5571 | 0.027223 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.032013 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (-) 10399 | 0.027223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026021
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.2825673835717453
Iter. 1: Coupled cluster CC3 energy : -199.3098651533040595
Iter. 2: Coupled cluster CC3 energy : -199.3068678721049878
Iter. 3: Coupled cluster CC3 energy : -199.3105303202057144
Iter. 4: Coupled cluster CC3 energy : -199.3109010458101693
Iter. 5: Coupled cluster CC3 energy : -199.3108245898540929
Iter. 6: Coupled cluster CC3 energy : -199.3108810167449576
Iter. 7: Coupled cluster CC3 energy : -199.3108587555757936
Iter. 8: Coupled cluster CC3 energy : -199.3108593312665562
Iter. 9: Coupled cluster CC3 energy : -199.3108614571692101
Iter. 10: Coupled cluster CC3 energy : -199.3108603189429004
Iter. 11: Coupled cluster CC3 energy : -199.3108614232282605
Iter. 12: Coupled cluster CC3 energy : -199.3108615075502428
Iter. 13: Coupled cluster CC3 energy : -199.3108616864547287
Iter. 14: Coupled cluster CC3 energy : -199.3108613364688892
Iter. 15: Coupled cluster CC3 energy : -199.3108614390043272
Iter. 16: Coupled cluster CC3 energy : -199.3108615095601408
Iter. 17: Coupled cluster CC3 energy : -199.3108615377728086
Iter. 18: Coupled cluster CC3 energy : -199.3108615370567520
CC3 energy converged to within 0.10D-07 is -199.310861537057
Final 2-norm of the CC vector function: 5.11382402D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6883214469
Total RSTAR energy: -199.2825673836
Total CC3 energy: -199.3108615371
+--------------------------------------------+
! 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: 20587
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= 0.828447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1465620081 3.9881551135
2 0.5240872551 14.2611396573
3 0.6387391296 17.3809758648
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.164299528939011
@@ 1 2 -198.786774281984776
@@ 1 3 -198.672122407481226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0735 %
Double Excitation Contribution : 99.9265 %
||T1||/||T2|| : 0.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.009367 |
| 3 3 | 1 1 | 47 | | 0.009367 |
| 5 5 | 1 2 | 68 | | 0.014037 |
| 6 6 | 1 1 | 82 | | -0.011389 |
| 7 7 | 1 1 | 89 | | -0.011389 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.560208 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.560208 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.410763 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.410763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.005420
Printed all double excitations greater than 0.199927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.8158 %
Double Excitation Contribution : 92.1842 %
||T1||/||T2|| : 0.2912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.115309 |
| 1 1 | 3 3 | 29 | | -0.075477 |
| 5 5 | 1 2 | 68 | | -0.233809 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.216286 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.216284 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.738442 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.326297 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.326297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.055914
Printed all double excitations greater than 0.192025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5540 %
Double Excitation Contribution : 97.4460 %
||T1||/||T2|| : 0.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.044766 |
| 1 1 | 2 3 | 28 | | -0.106795 |
| 1 1 | 3 3 | 29 | | -0.062706 |
| 5 5 | 1 2 | 68 | | -0.080388 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.305985 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.305979 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.620199 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.392695 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.392699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.031963
Printed all double excitations greater than 0.197429
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= 0.638739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147141 4.003899
2 0.151960 4.135051
3 0.532370 14.486533
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= 0.532370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150066 4.083501
2 0.154791 4.212070
3 0.536466 14.597981
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= 0.536466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149958 4.080552
2 0.154685 4.209200
3 0.536314 14.593834
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= 0.536314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149962 4.080662
2 0.154689 4.209306
3 0.536318 14.593964
Converged root to diff. -0.000005 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.774543211418461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0528 %
Double Excitation Contribution : 99.9472 %
||T1||/||T2|| : 0.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.009331 |
| 3 3 | 1 1 | 47 | | 0.009331 |
| 6 6 | 1 1 | 82 | | 0.011426 |
| 7 7 | 1 1 | 89 | | -0.011426 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.572254 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.572254 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.394202 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.394202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.004597
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0758 %
Double Excitation Contribution : 99.9242 %
||T1||/||T2|| : 0.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.009658 |
| 3 3 | 1 1 | 47 | | 0.009658 |
| 5 5 | 1 2 | 68 | | 0.014054 |
| 6 6 | 1 1 | 82 | | -0.011640 |
| 7 7 | 1 1 | 89 | | -0.011640 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.558631 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.558631 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.412706 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.412706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.005505
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4516 %
Double Excitation Contribution : 91.5484 %
||T1||/||T2|| : 0.3038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.122021 |
| 1 1 | 3 3 | 29 | | -0.079007 |
| 5 5 | 1 2 | 68 | | -0.242189 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.198871 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.198870 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.764444 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.300988 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.300987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.058143
Printed all double excitations greater than 0.191362
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= 0.154689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159426 4.338189
2 0.163885 4.459540
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= 0.163885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159214 4.332436
2 0.163680 4.453957
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= 0.163680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159219 4.332563
2 0.163684 4.454080
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.147177088867181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0552 %
Double Excitation Contribution : 99.9448 %
||T1||/||T2|| : 0.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.009623 |
| 3 3 | 1 1 | 47 | | 0.009623 |
| 6 6 | 1 1 | 82 | | 0.011693 |
| 7 7 | 1 1 | 89 | | -0.011693 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.569746 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.569746 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.397575 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.397575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.004699
Printed all double excitations greater than 0.199945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0783 %
Double Excitation Contribution : 99.9217 %
||T1||/||T2|| : 0.0280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.009950 |
| 3 3 | 1 1 | 47 | | 0.009950 |
| 5 5 | 1 2 | 68 | | 0.014128 |
| 6 6 | 1 1 | 82 | | -0.011889 |
| 7 7 | 1 1 | 89 | | -0.011889 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.557169 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.557169 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.414483 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.414483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.005596
Printed all double excitations greater than 0.199922
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159321 4.335343
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159319 4.335280
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.151542905903796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0552 %
Double Excitation Contribution : 99.9448 %
||T1||/||T2|| : 0.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.009628 |
| 3 3 | 1 1 | 47 | | 0.009628 |
| 6 6 | 1 1 | 82 | | 0.011699 |
| 7 7 | 1 1 | 89 | | -0.011699 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.569742 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.569742 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.397580 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.397580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.004701
Printed all double excitations greater than 0.199945
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
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= 1.014337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8149587083 22.1761545273
2 0.9646705761 26.2500216834
3 0.9871996102 26.8630678851
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.495902828738821
@@ 1 2 -198.346190960915777
@@ 1 3 -198.323661926857255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9697 %
Double Excitation Contribution (+/-): 0.2060 % / 3.8243 %
||T1||/||T2|| : 4.8798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.961136 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.147383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195928
Printed all double excitations greater than 0.040151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7701 %
Double Excitation Contribution (+/-): 0.4822 % / 2.7477 %
||T1||/||T2|| : 5.4737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.222435 |
| 2 2 | 1 1 | 40 | | 0.589556 |
| 3 3 | 1 1 | 47 | | 0.589556 |
| 6 6 | 1 1 | 82 | | 0.314872 |
| 7 7 | 1 1 | 89 | | 0.314872 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.074562 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.074562 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.059025 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.059025 |
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.038358 |
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.038358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1266 %
Double Excitation Contribution (+/-): 31.4079 % / 61.4655 %
||T1||/||T2|| : 0.2770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.254461 |
| 5 5 | 1 2 | 68 | | 0.067523 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.389812 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.346374 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.389814 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.346375 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.386117 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.386119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.053391
Printed all double excitations greater than 0.192742
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= 0.987200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.815100 22.179991
2 0.964727 26.251551
3 0.988116 26.888013
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= 0.988116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.815098 22.179956
2 0.964728 26.251585
3 0.988087 26.887216
Converged root to diff. 0.000029 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.322774515994041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9802 %
Double Excitation Contribution (+/-): 0.2055 % / 3.8142 %
||T1||/||T2|| : 4.8864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.961159 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.147181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7916 %
Double Excitation Contribution (+/-): 0.4806 % / 2.7278 %
||T1||/||T2|| : 5.4926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.221903 |
| 2 2 | 1 1 | 40 | | 0.589691 |
| 3 3 | 1 1 | 47 | | 0.589691 |
| 6 6 | 1 1 | 82 | | 0.314960 |
| 7 7 | 1 1 | 89 | | 0.314960 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.074223 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.074223 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.058867 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.058867 |
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.038233 |
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.038233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196765
Printed all double excitations greater than 0.035824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4751 %
Double Excitation Contribution (+/-): 31.2037 % / 61.3212 %
||T1||/||T2|| : 0.2842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.261438 |
| 5 5 | 1 2 | 68 | | 0.065978 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.388513 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.345777 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.388515 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.345778 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.385945 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.385946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.054681
Printed all double excitations greater than 0.192380
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= 0.964728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.815217 22.183189
2 0.964775 26.252863
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.346086535789851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9892 %
Double Excitation Contribution (+/-): 0.2052 % / 3.8056 %
||T1||/||T2|| : 4.8921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.961183 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.146990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195948
Printed all double excitations greater than 0.040054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8116 %
Double Excitation Contribution (+/-): 0.4781 % / 2.7103 %
||T1||/||T2|| : 5.5104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.221555 |
| 2 2 | 1 1 | 40 | | 0.589796 |
| 3 3 | 1 1 | 47 | | 0.589796 |
| 6 6 | 1 1 | 82 | | 0.315025 |
| 7 7 | 1 1 | 89 | | 0.315025 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.073894 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.073894 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.058768 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.058768 |
| 5 6 2 1 | 1 1 1 3 | 22 15 | (-) 15100 | 0.038097 |
| 5 7 3 1 | 1 1 1 3 | 25 15 | (-) 17515 | 0.038097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196786
Printed all double excitations greater than 0.035712
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.815217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.815947 22.203038
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.815947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.815946 22.203015
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 -198.494915737158749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0438 %
Double Excitation Contribution (+/-): 0.2028 % / 3.7534 %
||T1||/||T2|| : 4.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.961306 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.145878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196004
Printed all double excitations greater than 0.039781
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 0.948444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0659553136 1.7947353804
2 0.5225037148 14.2180493340
3 0.9406886222 25.5974395213
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.244906223409060
@@ 2 2 -198.788357822276083
@@ 2 3 -198.370172914833233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5140 %
Double Excitation Contribution : 20.4860 %
||T1||/||T2|| : 1.9701
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 | 52 | | 0.887443 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.424541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.178341
Printed all double excitations greater than 0.090523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5158 %
Double Excitation Contribution : 83.4842 %
||T1||/||T2|| : 0.4448
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 | 23 | | -0.088521 |
| 5 6 | 1 1 | 52 | | 0.389744 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.880522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.081279
Printed all double excitations greater than 0.182739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1636 %
Double Excitation Contribution : 18.8364 %
||T1||/||T2|| : 2.0758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.819358 |
| 5 6 | 2 1 | 53 | | 0.368963 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.219162 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.130983 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.179772 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.211752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.180182
Printed all double excitations greater than 0.086802
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= 0.940689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066003 1.796035
2 0.522803 14.226204
3 0.940720 25.598298
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.370141378372068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5320 %
Double Excitation Contribution : 20.4680 %
||T1||/||T2|| : 1.9712
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 | 52 | | 0.887544 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.424335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.178361
Printed all double excitations greater than 0.090483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5092 %
Double Excitation Contribution : 83.4908 %
||T1||/||T2|| : 0.4447
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 | 23 | | -0.088574 |
| 5 6 | 1 1 | 52 | | 0.389639 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.880528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.081263
Printed all double excitations greater than 0.182747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2630 %
Double Excitation Contribution : 18.7370 %
||T1||/||T2|| : 2.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.819653 |
| 5 6 | 2 1 | 53 | | 0.369672 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.218109 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | 4872 | 0.130742 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.178965 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.211406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.180292
Printed all double excitations greater than 0.086572
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= 0.522803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068371 1.860471
2 0.536862 14.608757
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= 0.536862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068297 1.858453
2 0.536445 14.597421
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= 0.536445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068299 1.858510
2 0.536458 14.597766
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 -198.774403473168292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3330 %
Double Excitation Contribution : 19.6670 %
||T1||/||T2|| : 2.0211
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 | 52 | | 0.892032 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.415101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.179257
Printed all double excitations greater than 0.088695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1846 %
Double Excitation Contribution : 83.8154 %
||T1||/||T2|| : 0.4394
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 | 23 | | -0.090878 |
| 5 6 | 1 1 | 52 | | 0.384494 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.880995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.080460
Printed all double excitations greater than 0.183101
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070540 1.919485
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.070540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070530 1.919226
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.240331292497700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0299 %
Double Excitation Contribution : 18.9701 %
||T1||/||T2|| : 2.0668
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 | 52 | | 0.895917 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.406893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.180033
Printed all double excitations greater than 0.087109
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 0.901161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0425386519 1.1575355999
2 0.4462677776 12.1435639568
3 0.8919400661 24.2709238301
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.268322885182300
@@ 2 2 -198.864593759458160
@@ 2 3 -198.418921470985879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6870 %
Double Excitation Contribution (+/-): 0.1475 % / 4.1655 %
||T1||/||T2|| : 4.7102
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 | 52 | | 0.971719 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.184688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8611 %
Double Excitation Contribution (+/-): 2.1494 % / 65.9894 %
||T1||/||T2|| : 0.6838
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 | 23 | | -0.154065 |
| 5 6 | 1 1 | 52 | | 0.528607 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.787895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.112891
Printed all double excitations greater than 0.165093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3073 %
Double Excitation Contribution (+/-): 0.3427 % / 4.3500 %
||T1||/||T2|| : 4.5066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.785984 |
| 5 6 | 2 1 | 53 | | 0.569935 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.062208 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.123525 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.074350 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | -0.044416 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.072042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195251
Printed all double excitations greater than 0.043325
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= 0.891940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.042579 1.158641
2 0.446639 12.153670
3 0.891977 24.271921
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.418884813777254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6921 %
Double Excitation Contribution (+/-): 0.1475 % / 4.1604 %
||T1||/||T2|| : 4.7131
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 | 52 | | 0.971746 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.184557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.195645
Printed all double excitations greater than 0.041511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8546 %
Double Excitation Contribution (+/-): 2.1504 % / 65.9951 %
||T1||/||T2|| : 0.6837
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 | 23 | | -0.154197 |
| 5 6 | 1 1 | 52 | | 0.528488 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.787895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.112880
Printed all double excitations greater than 0.165101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3198 %
Double Excitation Contribution (+/-): 0.3423 % / 4.3379 %
||T1||/||T2|| : 4.5129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.786065 |
| 5 6 | 2 1 | 53 | | 0.569930 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.062054 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.123280 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.074248 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | (-) 11415 | -0.044351 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.071980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195264
Printed all double excitations greater than 0.043267
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= 0.446639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044379 1.207616
2 0.462164 12.576134
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= 0.462164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044323 1.206091
2 0.461690 12.563223
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= 0.461690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044324 1.206117
2 0.461704 12.563601
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.849157674533700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8929 %
Double Excitation Contribution (+/-): 0.1474 % / 3.9597 %
||T1||/||T2|| : 4.8320
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 | 52 | | 0.972792 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.179418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.5207 %
Double Excitation Contribution (+/-): 2.1771 % / 66.3022 %
||T1||/||T2|| : 0.6785
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 | 23 | | -0.159458 |
| 5 6 | 1 1 | 52 | | 0.522840 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.788420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.112287
Printed all double excitations greater than 0.165504
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.044324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045784 1.245841
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.045784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045783 1.245825
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 -199.265078317771554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0370 %
Double Excitation Contribution (+/-): 0.1474 % / 3.8157 %
||T1||/||T2|| : 4.9227
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 | 52 | | 0.973543 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.175641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039815
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 0.948444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0659553136 1.7947353804
2 0.5225037148 14.2180493340
3 0.9406886222 25.5974395213
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.244906223409060
@@ 3 2 -198.788357822276083
@@ 3 3 -198.370172914833205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5140 %
Double Excitation Contribution : 20.4860 %
||T1||/||T2|| : 1.9701
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 | 55 | | 0.887443 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.424541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.178341
Printed all double excitations greater than 0.090523
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5158 %
Double Excitation Contribution : 83.4842 %
||T1||/||T2|| : 0.4448
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 | 26 | | -0.088521 |
| 5 7 | 1 1 | 55 | | 0.389744 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.880522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.081279
Printed all double excitations greater than 0.182739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1636 %
Double Excitation Contribution : 18.8364 %
||T1||/||T2|| : 2.0758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.819358 |
| 5 7 | 2 1 | 56 | | 0.368963 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.219162 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.130983 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.179772 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.211752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.180182
Printed all double excitations greater than 0.086802
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= 0.940689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066003 1.796035
2 0.522803 14.226204
3 0.940720 25.598298
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.370141378372040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5320 %
Double Excitation Contribution : 20.4680 %
||T1||/||T2|| : 1.9712
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 | 55 | | 0.887544 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.424335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.178361
Printed all double excitations greater than 0.090483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5092 %
Double Excitation Contribution : 83.4908 %
||T1||/||T2|| : 0.4447
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 | 26 | | -0.088574 |
| 5 7 | 1 1 | 55 | | 0.389639 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.880528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.081263
Printed all double excitations greater than 0.182747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2630 %
Double Excitation Contribution : 18.7370 %
||T1||/||T2|| : 2.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.819653 |
| 5 7 | 2 1 | 56 | | 0.369672 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.218109 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | 5157 | 0.130742 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.178965 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.211406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.180292
Printed all double excitations greater than 0.086572
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= 0.522803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068371 1.860471
2 0.536862 14.608757
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= 0.536862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068297 1.858453
2 0.536445 14.597421
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= 0.536445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068299 1.858510
2 0.536458 14.597766
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 -198.774403473168292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3330 %
Double Excitation Contribution : 19.6670 %
||T1||/||T2|| : 2.0211
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 | 55 | | 0.892032 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.415101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.179257
Printed all double excitations greater than 0.088695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1846 %
Double Excitation Contribution : 83.8154 %
||T1||/||T2|| : 0.4394
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 | 26 | | -0.090878 |
| 5 7 | 1 1 | 55 | | 0.384494 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.880995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.080460
Printed all double excitations greater than 0.183101
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070540 1.919485
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.070540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070530 1.919226
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.240331292497700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0299 %
Double Excitation Contribution : 18.9701 %
||T1||/||T2|| : 2.0668
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 | 55 | | 0.895917 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.406893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.180033
Printed all double excitations greater than 0.087109
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 0.901161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0425386519 1.1575355999
2 0.4462677776 12.1435639568
3 0.8919400661 24.2709238301
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.268322885182300
@@ 3 2 -198.864593759458160
@@ 3 3 -198.418921470985879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6870 %
Double Excitation Contribution (+/-): 0.1475 % / 4.1655 %
||T1||/||T2|| : 4.7102
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 | 55 | | 0.971719 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.184688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.195639
Printed all double excitations greater than 0.041536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8611 %
Double Excitation Contribution (+/-): 2.1494 % / 65.9894 %
||T1||/||T2|| : 0.6838
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 | 26 | | -0.154065 |
| 5 7 | 1 1 | 55 | | 0.528607 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.787895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.112891
Printed all double excitations greater than 0.165093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3073 %
Double Excitation Contribution (+/-): 0.3427 % / 4.3500 %
||T1||/||T2|| : 4.5066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.785984 |
| 5 7 | 2 1 | 56 | | 0.569935 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.062208 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.123525 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | -0.044416 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.074350 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.072042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195251
Printed all double excitations greater than 0.043325
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= 0.891940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.042579 1.158641
2 0.446639 12.153670
3 0.891977 24.271921
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.418884813777225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6921 %
Double Excitation Contribution (+/-): 0.1475 % / 4.1604 %
||T1||/||T2|| : 4.7131
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 | 55 | | 0.971746 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.184557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.195645
Printed all double excitations greater than 0.041511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8546 %
Double Excitation Contribution (+/-): 2.1504 % / 65.9951 %
||T1||/||T2|| : 0.6837
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 | 26 | | -0.154197 |
| 5 7 | 1 1 | 55 | | 0.528488 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.787895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.112880
Printed all double excitations greater than 0.165101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3198 %
Double Excitation Contribution (+/-): 0.3423 % / 4.3379 %
||T1||/||T2|| : 4.5129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.786065 |
| 5 7 | 2 1 | 56 | | 0.569930 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.062054 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.123280 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | (-) 11703 | -0.044351 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.074248 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.071980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.195264
Printed all double excitations greater than 0.043267
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= 0.446639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044379 1.207616
2 0.462164 12.576134
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= 0.462164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044323 1.206091
2 0.461690 12.563223
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= 0.461690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.044324 1.206117
2 0.461704 12.563601
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.849157674533700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8929 %
Double Excitation Contribution (+/-): 0.1474 % / 3.9597 %
||T1||/||T2|| : 4.8320
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 | 55 | | 0.972792 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.179418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.5207 %
Double Excitation Contribution (+/-): 2.1771 % / 66.3022 %
||T1||/||T2|| : 0.6785
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 | 26 | | -0.159458 |
| 5 7 | 1 1 | 55 | | 0.522840 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.788420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.112287
Printed all double excitations greater than 0.165504
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.044324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045784 1.245841
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.045784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.045783 1.245825
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 -199.265078317771554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0370 %
Double Excitation Contribution (+/-): 0.1474 % / 3.8157 %
||T1||/||T2|| : 4.9227
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 | 55 | | 0.973543 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.175641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039815
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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= 1.051772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1342131213 3.6521248087
2 0.5047323474 13.7344658295
3 0.9956654403 27.0934348419
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.176648415794318
@@ 4 2 -198.806129189611141
@@ 4 3 -198.315196096706785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6521 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 | 17 | | -0.006253 |
| 3 2 | 1 1 | 10 | | -0.006253 |
| 6 7 | 1 1 | 37 | | 0.007771 |
| 6 7 | 5 1 | 41 | | -0.003264 |
| 7 6 | 1 1 | 30 | | 0.007771 |
| 7 6 | 5 1 | 34 | | -0.003264 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.823820 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.550952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
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 : 13.7345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0496 %
Double Excitation Contribution : 99.9504 %
||T1||/||T2|| : 0.0223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.012470 |
| 3 2 | 1 1 | 10 | | -0.012470 |
| 6 7 | 1 1 | 37 | | -0.007460 |
| 7 6 | 1 1 | 30 | | -0.007460 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.545011 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.816583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.004453
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1856 %
Double Excitation Contribution : 99.8144 %
||T1||/||T2|| : 0.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.028095 |
| 3 2 | 1 1 | 10 | | 0.028095 |
| 6 7 | 1 1 | 37 | | -0.010852 |
| 7 6 | 1 1 | 30 | | 0.010852 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.475793 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.475793 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.500487 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.500487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.008616
Printed all double excitations greater than 0.199814
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= 0.995665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136139 3.704534
2 0.510156 13.882056
3 0.997557 27.144901
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= 0.997557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136075 3.702795
2 0.509978 13.877206
3 0.997494 27.143193
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.313367528756601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0249 %
Double Excitation Contribution : 99.9751 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.006296 |
| 3 2 | 1 1 | 10 | | -0.006296 |
| 6 7 | 1 1 | 37 | | 0.007819 |
| 6 7 | 5 1 | 41 | | -0.003262 |
| 7 6 | 1 1 | 30 | | 0.007819 |
| 7 6 | 5 1 | 34 | | -0.003262 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.822752 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.552499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.003155
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0518 %
Double Excitation Contribution : 99.9482 %
||T1||/||T2|| : 0.0228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.012761 |
| 3 2 | 1 1 | 10 | | -0.012761 |
| 6 7 | 1 1 | 37 | | -0.007678 |
| 7 6 | 1 1 | 30 | | -0.007678 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.546216 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.815228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.004550
Printed all double excitations greater than 0.199948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2021 %
Double Excitation Contribution : 99.7979 %
||T1||/||T2|| : 0.0450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.029355 |
| 3 2 | 1 1 | 10 | | 0.029355 |
| 6 7 | 1 1 | 37 | | -0.011320 |
| 7 6 | 1 1 | 30 | | 0.011320 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | -0.476123 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | 0.476123 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | -0.500023 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | 0.500023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.008992
Printed all double excitations greater than 0.199798
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= 0.509978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150663 4.099752
2 0.548027 14.912581
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= 0.548027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149643 4.072006
2 0.545530 14.844613
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= 0.545530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149711 4.073843
2 0.545696 14.849132
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= 0.545696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149706 4.073721
2 0.545684 14.848830
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.765177072435961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0268 %
Double Excitation Contribution : 99.9732 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.006648 |
| 3 2 | 1 1 | 10 | | -0.006648 |
| 6 7 | 1 1 | 37 | | 0.008138 |
| 7 6 | 1 1 | 30 | | 0.008138 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.816140 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.561900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.003275
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0676 %
Double Excitation Contribution : 99.9324 %
||T1||/||T2|| : 0.0260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.014692 |
| 3 2 | 1 1 | 10 | | -0.014692 |
| 6 7 | 1 1 | 37 | | -0.009128 |
| 7 6 | 1 1 | 30 | | -0.009128 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.553235 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.806635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.005202
Printed all double excitations greater than 0.199932
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159539 4.341279
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159314 4.335147
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159319 4.335288
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 -199.151542616701846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0281 %
Double Excitation Contribution : 99.9719 %
||T1||/||T2|| : 0.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.006863 |
| 3 2 | 1 1 | 10 | | -0.006863 |
| 6 7 | 1 1 | 37 | | 0.008339 |
| 7 6 | 1 1 | 30 | | 0.008339 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.812466 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.567017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.003351
Printed all double excitations greater than 0.199972
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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= 1.018935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1272846363 3.4635911434
2 0.4207552159 11.4493318374
3 0.9852199893 26.8091996602
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.183576900717981
@@ 4 2 -198.890106321184874
@@ 4 3 -198.325641547754628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0947 %
Double Excitation Contribution (+/-): 0.0656 % / 99.8397 %
||T1||/||T2|| : 0.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.011249 |
| 3 2 | 1 1 | 10 | | 0.011248 |
| 6 7 | 1 1 | 37 | | 0.015849 |
| 6 7 | 5 1 | 41 | | -0.006784 |
| 7 6 | 1 1 | 30 | | -0.015847 |
| 7 6 | 5 1 | 34 | | 0.006783 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.860611 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.489659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.006154
Printed all double excitations greater than 0.199905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1574 %
Double Excitation Contribution (+/-): 0.0833 % / 99.7592 %
||T1||/||T2|| : 0.0397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.022937 |
| 3 2 | 1 1 | 10 | | 0.022936 |
| 6 7 | 1 1 | 37 | | -0.011245 |
| 7 6 | 1 1 | 30 | | 0.011247 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.483385 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.854309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.007936
Printed all double excitations greater than 0.199842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0965 %
Double Excitation Contribution (+/-): 33.9632 % / 65.9404 %
||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 3 | 1 1 | 17 | | -0.019817 |
| 2 3 | 2 1 | 18 | | 0.007206 |
| 3 2 | 1 1 | 10 | | -0.019933 |
| 3 2 | 2 1 | 11 | | 0.007214 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.405419 |
| 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.360498 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.405425 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.359855 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.394802 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.395497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.006212
Printed all double excitations greater than 0.199904
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= 0.985220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128538 3.497692
2 0.424039 11.538681
3 0.986380 26.840761
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= 0.986380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128495 3.496532
2 0.423927 11.535642
3 0.986340 26.839687
Converged root to diff. 0.000039 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.324521172180312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0953 %
Double Excitation Contribution (+/-): 0.0655 % / 99.8391 %
||T1||/||T2|| : 0.0309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.011305 |
| 3 2 | 1 1 | 10 | | 0.011304 |
| 6 7 | 1 1 | 37 | | 0.015911 |
| 6 7 | 5 1 | 41 | | -0.006778 |
| 7 6 | 1 1 | 30 | | -0.015912 |
| 7 6 | 5 1 | 34 | | 0.006778 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.859525 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.491522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.006176
Printed all double excitations greater than 0.199905
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1615 %
Double Excitation Contribution (+/-): 0.0834 % / 99.7552 %
||T1||/||T2|| : 0.0402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.023234 |
| 3 2 | 1 1 | 10 | | 0.023234 |
| 6 7 | 1 1 | 37 | | -0.011492 |
| 7 6 | 1 1 | 30 | | 0.011492 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.485032 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.853038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.008036
Printed all double excitations greater than 0.199838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1007 %
Double Excitation Contribution (+/-): 33.8734 % / 66.0259 %
||T1||/||T2|| : 0.0318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.020366 |
| 2 3 | 2 1 | 18 | | 0.007209 |
| 3 2 | 1 1 | 10 | | -0.020441 |
| 3 2 | 2 1 | 11 | | 0.007221 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.404846 |
| 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.361314 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.404881 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.360209 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.394782 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.395978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.006347
Printed all double excitations greater than 0.199899
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= 0.423927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146183 3.977839
2 0.467527 12.722053
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= 0.467527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144990 3.945365
2 0.464745 12.646362
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= 0.464745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145066 3.947453
2 0.464925 12.651253
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= 0.464925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145061 3.947318
2 0.464913 12.650936
Converged root to diff. 0.000012 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.845948190684965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1040 %
Double Excitation Contribution (+/-): 0.0641 % / 99.8319 %
||T1||/||T2|| : 0.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.012087 |
| 3 2 | 1 1 | 10 | | 0.012087 |
| 6 7 | 1 1 | 37 | | 0.016670 |
| 6 7 | 5 1 | 41 | | -0.006724 |
| 7 6 | 1 1 | 30 | | -0.016670 |
| 7 6 | 5 1 | 34 | | 0.006724 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.846988 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.512348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.006450
Printed all double excitations greater than 0.199896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2165 %
Double Excitation Contribution (+/-): 0.0838 % / 99.6997 %
||T1||/||T2|| : 0.0466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.026960 |
| 3 2 | 1 1 | 10 | | 0.026960 |
| 6 7 | 1 1 | 37 | | -0.014549 |
| 7 6 | 1 1 | 30 | | 0.014549 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.503088 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.838102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.009307
Printed all double excitations greater than 0.199783
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153284 4.171079
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153087 4.165700
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153091 4.165829
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.157770133289773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1080 %
Double Excitation Contribution (+/-): 0.0636 % / 99.8285 %
||T1||/||T2|| : 0.0329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.012427 |
| 3 2 | 1 1 | 10 | | 0.012427 |
| 6 7 | 1 1 | 37 | | 0.017002 |
| 6 7 | 5 1 | 41 | | -0.006707 |
| 7 6 | 1 1 | 30 | | -0.017002 |
| 7 6 | 5 1 | 34 | | 0.006707 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.842154 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.520069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.006571
Printed all double excitations greater than 0.199892
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
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= 0.802668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4381665007 11.9231169976
2 0.5122936525 13.9402194054
3 0.5920944941 16.1117107664
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.872695036389473
@@ 5 2 -198.798567884595542
@@ 5 3 -198.718767042998252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8924 %
Double Excitation Contribution : 13.1076 %
||T1||/||T2|| : 2.5747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.899802 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.096378 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.073245 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.212539 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.212539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.186432
Printed all double excitations greater than 0.072409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0580 %
Double Excitation Contribution : 99.9420 %
||T1||/||T2|| : 0.0241
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 | 83 | | 0.012833 |
| 3 7 | 1 1 | 90 | | -0.012833 |
| 6 2 | 1 1 | 43 | | 0.009329 |
| 7 3 | 1 1 | 50 | | -0.009329 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.692493 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.692493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.004815
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7165 %
Double Excitation Contribution : 90.2835 %
||T1||/||T2|| : 0.3281
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 | | 0.127675 |
| 5 1 | 1 3 | 29 | | 0.277456 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.643971 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.643971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.062343
Printed all double excitations greater than 0.190035
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= 0.592094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443364 12.064546
2 0.528296 14.375675
3 0.605408 16.474002
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= 0.605408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443065 12.056411
2 0.527357 14.350114
3 0.604625 16.452675
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= 0.604625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443081 12.056854
2 0.527412 14.351620
3 0.604671 16.453941
Converged root to diff. -0.000047 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.706190315518910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6496 %
Double Excitation Contribution : 12.3504 %
||T1||/||T2|| : 2.6640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.902341 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.098794 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.075360 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.202178 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.202178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.187243
Printed all double excitations greater than 0.070286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0651 %
Double Excitation Contribution : 99.9349 %
||T1||/||T2|| : 0.0255
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 | 83 | | 0.013766 |
| 3 7 | 1 1 | 90 | | -0.013766 |
| 6 2 | 1 1 | 43 | | 0.009858 |
| 7 3 | 1 1 | 50 | | -0.009858 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.691544 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.691544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.005104
Printed all double excitations greater than 0.199935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7963 %
Double Excitation Contribution : 91.2037 %
||T1||/||T2|| : 0.3106
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 | | 0.131165 |
| 5 1 | 1 3 | 29 | | 0.259299 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.646707 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.646707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.059317
Printed all double excitations greater than 0.191001
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= 0.527412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444762 12.102593
2 0.532736 14.496496
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= 0.532736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444650 12.099551
2 0.532379 14.486759
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= 0.532379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.444657 12.099740
2 0.532403 14.487419
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.778458660525757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8807 %
Double Excitation Contribution : 12.1193 %
||T1||/||T2|| : 2.6928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.903081 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.099538 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.076008 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.198906 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.198906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.187489
Printed all double excitations greater than 0.069626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0676 %
Double Excitation Contribution : 99.9324 %
||T1||/||T2|| : 0.0260
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 | 83 | | 0.014079 |
| 3 7 | 1 1 | 90 | | -0.014079 |
| 6 2 | 1 1 | 43 | | 0.010035 |
| 7 3 | 1 1 | 50 | | -0.010035 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.691224 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.691224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.005201
Printed all double excitations greater than 0.199932
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.444657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446438 12.148200
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.446438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.446406 12.147327
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.864455470994329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1277 %
Double Excitation Contribution : 11.8723 %
||T1||/||T2|| : 2.7245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.903828 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.100336 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.076765 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.195318 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.195318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.187753
Printed all double excitations greater than 0.068912
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
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= 0.911660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0957708029 2.6060561141
2 0.1524174256 4.1474891289
3 0.1538913136 4.1875956601
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.215090734145036
@@ 5 2 -199.158444111435557
@@ 5 3 -199.156970223489139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4266 %
Double Excitation Contribution (+/-): 0.1074 % / 0.4660 %
||T1||/||T2|| : 13.1678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.989334 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.017828 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.017828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1088 %
Double Excitation Contribution (+/-): 0.0637 % / 99.8275 %
||T1||/||T2|| : 0.0330
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 | 83 | | -0.016879 |
| 3 7 | 1 1 | 90 | | 0.016880 |
| 6 2 | 1 1 | 43 | | 0.012736 |
| 7 3 | 1 1 | 50 | | -0.012735 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.700493 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.006598
Printed all double excitations greater than 0.199891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.1876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0164 %
Double Excitation Contribution (+/-): 0.0639 % / 98.9197 %
||T1||/||T2|| : 0.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.094485 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.697309 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.020164
Printed all double excitations greater than 0.198981
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= 0.153891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096803 2.634155
2 0.171738 4.673224
3 0.173123 4.710927
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= 0.173123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096786 2.633684
2 0.171316 4.661753
3 0.172703 4.699500
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= 0.172703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096787 2.633695
2 0.171326 4.662004
3 0.172713 4.699750
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 -199.138148910143912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4594 %
Double Excitation Contribution (+/-): 0.1065 % / 0.4341 %
||T1||/||T2|| : 13.5645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.989446 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003433 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009426 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.008668 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012969 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006367 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003428 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004862 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008312 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008312 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003429 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003451 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.010183 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003077 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003077 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.008388 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003831 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005441 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005441 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007431 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004681 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003535 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003535 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011551 |
| 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002965 |
| 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002965 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.012170 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004303 |
| 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003197 |
| 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003197 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003193 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004334 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003585 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003463 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004103 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004375 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005464 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003273 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003825 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003239 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004152 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007623 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004152 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007623 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004103 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003728 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004375 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005464 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003273 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003825 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003239 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004286 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.012204 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003189 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006079 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004818 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006309 |
| 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.002979 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.002959 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003279 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006079 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004818 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006309 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.002959 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003279 |
| 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.002979 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005258 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003074 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003394 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003397 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.006100 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007967 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003694 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003175 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003944 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005009 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003152 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003882 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004780 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007668 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.006100 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007967 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003944 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005009 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003152 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003882 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003694 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003175 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004780 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007668 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003290 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003290 |
| 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002951 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007984 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003226 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003246 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003246 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004607 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004035 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008895 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003294 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004167 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003471 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003787 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013460 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003611 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003362 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003913 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003468 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003290 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003290 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003246 |
| 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002951 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007984 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003226 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003246 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004607 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004035 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008895 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003294 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004167 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003471 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003787 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013460 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003611 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003362 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003913 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.002941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1210 %
Double Excitation Contribution (+/-): 0.0619 % / 99.8171 %
||T1||/||T2|| : 0.0348
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 | 83 | | -0.018116 |
| 3 7 | 1 1 | 90 | | 0.018116 |
| 6 2 | 1 1 | 43 | | 0.013379 |
| 7 3 | 1 1 | 50 | | -0.013379 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.700364 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.006957
Printed all double excitations greater than 0.199879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 4.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6676 %
Double Excitation Contribution (+/-): 0.0619 % / 99.2705 %
||T1||/||T2|| : 0.0820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.017458 |
| 3 7 | 1 1 | 90 | | 0.017458 |
| 5 1 | 1 3 | 29 | | 0.073140 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.698409 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.698409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.016341
Printed all double excitations greater than 0.199331
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= 0.171326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096788 2.633728
2 0.171356 4.662826
Converged root to diff. -0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.139505820623668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4594 %
Double Excitation Contribution (+/-): 0.1065 % / 0.4341 %
||T1||/||T2|| : 13.5645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.989446 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003433 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009426 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.008668 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012969 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006367 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003428 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004862 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008312 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008312 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003429 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003451 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.010183 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003077 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003077 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.008388 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003831 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005441 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005441 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007431 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004681 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003535 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003535 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011551 |
| 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002965 |
| 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002965 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.012170 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004303 |
| 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003197 |
| 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003197 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003193 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004334 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003585 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003463 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004103 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004375 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005464 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003273 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003825 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003239 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004152 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007623 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004152 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007623 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004103 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003728 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004375 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005464 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003273 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003825 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003239 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004286 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.012204 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003189 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006079 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004818 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006309 |
| 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.002979 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.002959 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003279 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006079 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004818 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006309 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.002959 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003279 |
| 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.002979 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005258 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003074 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003394 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003397 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.006100 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007967 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003694 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003175 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003944 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005009 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003152 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003882 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004780 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007668 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.006100 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007967 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003944 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005009 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003152 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003882 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003694 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003175 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004780 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007668 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003290 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003290 |
| 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002951 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007984 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003226 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003246 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003246 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004607 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004035 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008895 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003294 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004167 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003471 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003787 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013460 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003611 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003362 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003913 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003468 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003290 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003290 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003246 |
| 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002951 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007984 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003226 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003246 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004607 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004035 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008895 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003294 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004167 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003471 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003787 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013460 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003611 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003362 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003913 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.002941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1210 %
Double Excitation Contribution (+/-): 0.0619 % / 99.8171 %
||T1||/||T2|| : 0.0348
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 | 83 | | -0.018116 |
| 3 7 | 1 1 | 90 | | 0.018116 |
| 6 2 | 1 1 | 43 | | 0.013379 |
| 7 3 | 1 1 | 50 | | -0.013379 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.700364 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.700364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.006957
Printed all double excitations greater than 0.199879
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096867 2.635894
Converged root to diff. -0.000080 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.213994203053375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4599 %
Double Excitation Contribution (+/-): 0.1064 % / 0.4337 %
||T1||/||T2|| : 13.5706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.989447 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003435 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009420 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.008663 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.012964 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | -0.006366 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003427 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 1365 | -0.004862 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008309 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008309 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003429 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003453 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.010181 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003068 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003068 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.008377 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.003827 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005437 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005437 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007428 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004678 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003534 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003534 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011546 |
| 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002965 |
| 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002965 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.012167 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004302 |
| 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.003198 |
| 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.003198 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003193 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004330 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003582 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003459 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004098 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004372 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005459 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003271 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003823 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003239 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004151 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007622 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004151 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007622 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004098 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003726 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004372 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005459 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003271 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003823 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003239 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004287 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.012196 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003190 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.006078 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004815 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.006309 |
| 1 2 5 2 | 13 4 2 1 | 82 43 | (+) 4114 | 0.002978 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.002962 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003281 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.006078 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004815 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.006309 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.002962 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003281 |
| 1 3 5 3 | 6 4 2 1 | 75 50 | (+) 4779 | 0.002978 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.005258 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003076 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | 0.003394 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003399 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.006095 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007965 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003692 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003175 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.003942 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005011 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003152 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.003884 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.004776 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007666 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.006095 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007965 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.003942 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005011 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003152 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.003884 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003692 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003175 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.004776 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007666 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003289 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003289 |
| 2 2 5 1 | 7 2 2 2 | 52 9 | (-) 9716 | 0.002950 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007977 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003226 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | 0.003246 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003246 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004605 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004034 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008886 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | 0.003294 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004165 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003470 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003787 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013436 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003602 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003358 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.003911 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003467 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003289 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003289 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003246 |
| 4 3 6 1 | 3 2 1 2 | 55 9 | (-) 14343 | 0.002950 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007977 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003226 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | -0.003246 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004605 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004034 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008886 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | 0.003294 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004165 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003470 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003787 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013436 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003602 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003358 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.003911 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.002940
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 0.893097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0983635536 2.6766084495
2 0.4871247720 13.2553393300
3 0.8880762517 24.1657840939
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.212497983448202
@@ 6 2 -198.823736765021977
@@ 6 3 -198.422785285313580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9973 %
Double Excitation Contribution : 32.0027 %
||T1||/||T2|| : 1.4576
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 | 22 | | 0.820697 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.542856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.164921
Printed all double excitations greater than 0.113142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3999 %
Double Excitation Contribution : 72.6001 %
||T1||/||T2|| : 0.6143
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 | 22 | | 0.509247 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.816266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.104690
Printed all double excitations greater than 0.170411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0243 %
Double Excitation Contribution : 11.9757 %
||T1||/||T2|| : 2.7111
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 | 53 | | 0.922362 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.198058 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.126764 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.112154 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.089708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.187643
Printed all double excitations greater than 0.069212
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= 0.888076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098412 2.677914
2 0.487300 13.260103
3 0.888082 24.165940
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.422779550211260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0180 %
Double Excitation Contribution : 31.9820 %
||T1||/||T2|| : 1.4583
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 | 22 | | 0.820823 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.542666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.164946
Printed all double excitations greater than 0.113105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3888 %
Double Excitation Contribution : 72.6112 %
||T1||/||T2|| : 0.6142
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 | 22 | | 0.509130 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.816319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.104669
Printed all double excitations greater than 0.170424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0330 %
Double Excitation Contribution : 11.9670 %
||T1||/||T2|| : 2.7123
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 | 53 | | 0.922414 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.197955 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.126731 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.112111 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.089680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.187652
Printed all double excitations greater than 0.069187
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= 0.487300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101800 2.770122
2 0.499683 13.597069
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= 0.499683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101704 2.767499
2 0.499344 13.587848
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= 0.499344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101706 2.767571
2 0.499354 13.588105
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.811507834948458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4144 %
Double Excitation Contribution : 30.5856 %
||T1||/||T2|| : 1.5065
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 | 22 | | 0.829263 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.529805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.166631
Printed all double excitations greater than 0.110609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.6365 %
Double Excitation Contribution : 73.3635 %
||T1||/||T2|| : 0.6026
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 | 22 | | 0.501044 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.819702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.103221
Printed all double excitations greater than 0.171305
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104530 2.844404
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104512 2.843906
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.206349923494457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5061 %
Double Excitation Contribution : 29.4939 %
||T1||/||T2|| : 1.5461
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 | 22 | | 0.835801 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.519531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.167936
Printed all double excitations greater than 0.108617
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 0.864178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0935484088 2.5455816928
2 0.3967880073 10.7971509160
3 0.8593115443 23.3830565871
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.217313128304880
@@ 6 2 -198.914073529778364
@@ 6 3 -198.451549992789808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0730 %
Double Excitation Contribution (+/-): 0.1108 % / 7.8163 %
||T1||/||T2|| : 3.4081
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 | 22 | | 0.953659 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.266489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.191909
Printed all double excitations greater than 0.056310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.6497 %
Double Excitation Contribution (+/-): 1.4272 % / 47.9231 %
||T1||/||T2|| : 1.0131
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 | 54 | | -0.150917 |
| 5 2 | 1 1 | 22 | | 0.683796 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.665264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.142337
Printed all double excitations greater than 0.140500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5944 %
Double Excitation Contribution (+/-): 0.5425 % / 2.8630 %
||T1||/||T2|| : 5.3257
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 | 53 | | 0.939744 |
| 5 2 | 2 1 | 23 | | 0.269682 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.090822 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.045958 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.052249 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.052462 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.071189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196565
Printed all double excitations greater than 0.036908
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= 0.859312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093580 2.546451
2 0.396975 10.802232
3 0.859315 23.383149
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.451546581672346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0810 %
Double Excitation Contribution (+/-): 0.1108 % / 7.8083 %
||T1||/||T2|| : 3.4100
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 | 22 | | 0.953701 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.266339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.191918
Printed all double excitations greater than 0.056282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.6336 %
Double Excitation Contribution (+/-): 1.4277 % / 47.9387 %
||T1||/||T2|| : 1.0128
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 | 54 | | -0.150985 |
| 5 2 | 1 1 | 22 | | 0.683659 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.665365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.142315
Printed all double excitations greater than 0.140522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5960 %
Double Excitation Contribution (+/-): 0.5422 % / 2.8618 %
||T1||/||T2|| : 5.3271
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 | 53 | | 0.939765 |
| 5 2 | 2 1 | 23 | | 0.269640 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.090792 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | (-) 1004 | 0.045952 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.052243 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.052440 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.071176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196567
Printed all double excitations greater than 0.036900
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= 0.396975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096508 2.626128
2 0.412294 11.219090
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= 0.412294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096420 2.623721
2 0.411852 11.207052
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= 0.411852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096422 2.623765
2 0.411864 11.207389
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.898997567696171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6734 %
Double Excitation Contribution (+/-): 0.1112 % / 7.2154 %
||T1||/||T2|| : 3.5565
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 | 22 | | 0.956821 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.255212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.192534
Printed all double excitations greater than 0.054135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.4381 %
Double Excitation Contribution (+/-): 1.4571 % / 49.1048 %
||T1||/||T2|| : 0.9888
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 | 54 | | -0.156956 |
| 5 2 | 1 1 | 22 | | 0.672906 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.672664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.140624
Printed all double excitations greater than 0.142214
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098116 2.669872
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098116 2.669867
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 -199.212745710338737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9795 %
Double Excitation Contribution (+/-): 0.1115 % / 6.9090 %
||T1||/||T2|| : 3.6392
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 | 22 | | 0.958424 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.249269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.192852
Printed all double excitations greater than 0.052993
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 0.893097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0983635536 2.6766084495
2 0.4871247720 13.2553393300
3 0.8880762517 24.1657840939
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.212497983448173
@@ 7 2 -198.823736765021977
@@ 7 3 -198.422785285313580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.9973 %
Double Excitation Contribution : 32.0027 %
||T1||/||T2|| : 1.4576
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 | 25 | | 0.820697 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.542856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.164921
Printed all double excitations greater than 0.113142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3999 %
Double Excitation Contribution : 72.6001 %
||T1||/||T2|| : 0.6143
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 | 25 | | 0.509247 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.816266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.104690
Printed all double excitations greater than 0.170411
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0243 %
Double Excitation Contribution : 11.9757 %
||T1||/||T2|| : 2.7111
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 | 56 | | 0.922362 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.198058 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.126764 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.112154 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.089708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.187643
Printed all double excitations greater than 0.069212
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= 0.888076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098412 2.677914
2 0.487300 13.260103
3 0.888082 24.165940
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.422779550211260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.0180 %
Double Excitation Contribution : 31.9820 %
||T1||/||T2|| : 1.4583
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 | 25 | | 0.820823 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.542666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.164946
Printed all double excitations greater than 0.113105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3888 %
Double Excitation Contribution : 72.6112 %
||T1||/||T2|| : 0.6142
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 | 25 | | 0.509130 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.816319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.104669
Printed all double excitations greater than 0.170424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0330 %
Double Excitation Contribution : 11.9670 %
||T1||/||T2|| : 2.7123
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 | 56 | | 0.922414 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.197955 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.126731 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.112111 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.089680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.187652
Printed all double excitations greater than 0.069187
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= 0.487300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101800 2.770122
2 0.499683 13.597069
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= 0.499683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101704 2.767499
2 0.499344 13.587848
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= 0.499344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101706 2.767571
2 0.499354 13.588105
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.811507834948458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4144 %
Double Excitation Contribution : 30.5856 %
||T1||/||T2|| : 1.5065
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 | 25 | | 0.829263 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.529805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.166631
Printed all double excitations greater than 0.110609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.6365 %
Double Excitation Contribution : 73.3635 %
||T1||/||T2|| : 0.6026
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 | 25 | | 0.501044 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.819702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.103221
Printed all double excitations greater than 0.171305
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104530 2.844404
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104512 2.843906
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.206349923494457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.5061 %
Double Excitation Contribution : 29.4939 %
||T1||/||T2|| : 1.5461
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 | 25 | | 0.835801 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.519531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.167936
Printed all double excitations greater than 0.108617
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 0.864178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0935484088 2.5455816928
2 0.3967880073 10.7971509160
3 0.8593115443 23.3830565871
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.217313128304880
@@ 7 2 -198.914073529778364
@@ 7 3 -198.451549992789808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0730 %
Double Excitation Contribution (+/-): 0.1108 % / 7.8163 %
||T1||/||T2|| : 3.4081
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 | 25 | | 0.953659 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.266489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.191909
Printed all double excitations greater than 0.056310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.6497 %
Double Excitation Contribution (+/-): 1.4272 % / 47.9231 %
||T1||/||T2|| : 1.0131
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 | 57 | | -0.150917 |
| 5 3 | 1 1 | 25 | | 0.683796 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.665264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.142337
Printed all double excitations greater than 0.140500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5944 %
Double Excitation Contribution (+/-): 0.5425 % / 2.8630 %
||T1||/||T2|| : 5.3257
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 | 56 | | 0.939744 |
| 5 3 | 2 1 | 26 | | 0.269682 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.090822 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.045958 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.052249 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.052462 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.071189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196565
Printed all double excitations greater than 0.036908
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= 0.859312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.093580 2.546451
2 0.396975 10.802232
3 0.859315 23.383149
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.451546581672346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0810 %
Double Excitation Contribution (+/-): 0.1108 % / 7.8083 %
||T1||/||T2|| : 3.4100
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 | 25 | | 0.953701 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.266339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.191918
Printed all double excitations greater than 0.056282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.6336 %
Double Excitation Contribution (+/-): 1.4277 % / 47.9387 %
||T1||/||T2|| : 1.0128
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 | 57 | | -0.150985 |
| 5 3 | 1 1 | 25 | | 0.683659 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.665365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.142315
Printed all double excitations greater than 0.140522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5960 %
Double Excitation Contribution (+/-): 0.5422 % / 2.8618 %
||T1||/||T2|| : 5.3271
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 | 56 | | 0.939765 |
| 5 3 | 2 1 | 26 | | 0.269640 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.090792 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | (-) 1007 | 0.045952 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.052243 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.052440 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.071176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196567
Printed all double excitations greater than 0.036900
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= 0.396975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096508 2.626128
2 0.412294 11.219090
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= 0.412294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096420 2.623721
2 0.411852 11.207052
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= 0.411852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.096422 2.623765
2 0.411864 11.207389
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.898997567696171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6734 %
Double Excitation Contribution (+/-): 0.1112 % / 7.2154 %
||T1||/||T2|| : 3.5565
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 | 25 | | 0.956821 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.255212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.192534
Printed all double excitations greater than 0.054135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.4381 %
Double Excitation Contribution (+/-): 1.4571 % / 49.1048 %
||T1||/||T2|| : 0.9888
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 | 57 | | -0.156956 |
| 5 3 | 1 1 | 25 | | 0.672906 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.672664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.140624
Printed all double excitations greater than 0.142214
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.096422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098116 2.669872
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098116 2.669867
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 -199.212745710338737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9795 %
Double Excitation Contribution (+/-): 0.1115 % / 6.9090 %
||T1||/||T2|| : 3.6392
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 | 25 | | 0.958424 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.249269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.192852
Printed all double excitations greater than 0.052993
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.999078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1479314342 4.0254190935
2 0.4947374457 13.4624907185
3 0.9955761552 27.0910052686
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.162930102829137
@@ 8 2 -198.816124091337400
@@ 8 3 -198.315285381888486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0267 %
Double Excitation Contribution : 99.9733 %
||T1||/||T2|| : 0.0164
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 | 37 | | -0.008355 |
| 3 6 | 1 1 | 30 | | 0.008355 |
| 6 3 | 1 1 | 17 | | 0.006343 |
| 7 2 | 1 1 | 10 | | -0.006343 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701034 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.003270
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0505 %
Double Excitation Contribution : 99.9495 %
||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 7 | 1 1 | 37 | | -0.011776 |
| 3 6 | 1 1 | 30 | | -0.011776 |
| 6 3 | 1 1 | 17 | | -0.008745 |
| 7 2 | 1 1 | 10 | | -0.008745 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693577 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.004493
Printed all double excitations greater than 0.199950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8428 %
Double Excitation Contribution : 9.1572 %
||T1||/||T2|| : 3.1497
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 | 37 | | 0.663875 |
| 3 6 | 1 1 | 30 | | -0.663876 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.144958 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.144958 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | -0.069284 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | 0.069284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190623
Printed all double excitations greater than 0.060522
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= 0.995576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148041 4.028406
2 0.495077 13.471738
3 0.995580 27.091114
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.315281370686904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0268 %
Double Excitation Contribution : 99.9732 %
||T1||/||T2|| : 0.0164
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 | 37 | | -0.008359 |
| 3 6 | 1 1 | 30 | | 0.008359 |
| 6 3 | 1 1 | 17 | | 0.006343 |
| 7 2 | 1 1 | 10 | | -0.006343 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.701034 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.701034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.003271
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0505 %
Double Excitation Contribution : 99.9495 %
||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 7 | 1 1 | 37 | | -0.011783 |
| 3 6 | 1 1 | 30 | | -0.011783 |
| 6 3 | 1 1 | 17 | | -0.008755 |
| 7 2 | 1 1 | 10 | | -0.008755 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693559 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.004496
Printed all double excitations greater than 0.199949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8463 %
Double Excitation Contribution : 9.1537 %
||T1||/||T2|| : 3.1503
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 | 37 | | 0.663892 |
| 3 6 | 1 1 | 30 | | -0.663893 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.144921 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.144920 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | 5571 | -0.069281 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | 10399 | 0.069280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190627
Printed all double excitations greater than 0.060510
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= 0.495077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162032 4.409125
2 0.534883 14.554901
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= 0.534883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161028 4.381807
2 0.532234 14.482832
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= 0.532234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161096 4.383639
2 0.532413 14.487692
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= 0.532413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161091 4.383515
2 0.532401 14.487362
Converged root to diff. 0.000012 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.778460761822942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0290 %
Double Excitation Contribution : 99.9710 %
||T1||/||T2|| : 0.0170
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 | 37 | | -0.008821 |
| 3 6 | 1 1 | 30 | | 0.008821 |
| 6 3 | 1 1 | 17 | | 0.006575 |
| 7 2 | 1 1 | 10 | | -0.006575 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.700939 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.700939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.003403
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0676 %
Double Excitation Contribution : 99.9324 %
||T1||/||T2|| : 0.0260
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 | 37 | | -0.014083 |
| 3 6 | 1 1 | 30 | | -0.014083 |
| 6 3 | 1 1 | 17 | | -0.010030 |
| 7 2 | 1 1 | 10 | | -0.010030 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.691228 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.691228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.005201
Printed all double excitations greater than 0.199932
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169857 4.622034
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169664 4.616787
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169668 4.616902
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 -199.141193487579443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0304 %
Double Excitation Contribution : 99.9696 %
||T1||/||T2|| : 0.0174
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 | 37 | | -0.009094 |
| 3 6 | 1 1 | 30 | | 0.009094 |
| 6 3 | 1 1 | 17 | | 0.006728 |
| 7 2 | 1 1 | 10 | | -0.006728 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.700888 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.700888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.003485
Printed all double excitations greater than 0.199970
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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= 0.972471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1505713152 4.0972539086
2 0.4041657244 10.9979088124
3 0.9574694031 26.0540677959
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.160290221869133
@@ 8 2 -198.906695812611304
@@ 8 3 -198.353392133999051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1076 %
Double Excitation Contribution (+/-): 0.0639 % / 99.8286 %
||T1||/||T2|| : 0.0328
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 | 37 | | -0.016742 |
| 3 6 | 1 1 | 30 | | -0.016742 |
| 6 3 | 1 1 | 17 | | 0.012667 |
| 7 2 | 1 1 | 10 | | 0.012667 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700529 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.006560
Printed all double excitations greater than 0.199892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1490 %
Double Excitation Contribution (+/-): 0.0855 % / 99.7655 %
||T1||/||T2|| : 0.0386
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 | 37 | | -0.019508 |
| 3 6 | 1 1 | 30 | | 0.019508 |
| 6 3 | 1 1 | 17 | | -0.015134 |
| 7 2 | 1 1 | 10 | | 0.015134 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.693383 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.693383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.007720
Printed all double excitations greater than 0.199851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5944 %
Double Excitation Contribution (+/-): 1.3161 % / 82.0895 %
||T1||/||T2|| : 0.4460
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 | 37 | | 0.278434 |
| 3 6 | 1 1 | 30 | | 0.278434 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | -0.331879 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.528055 |
| 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | -0.331879 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.528055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.081472
Printed all double excitations greater than 0.182653
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= 0.957469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151032 4.109787
2 0.405661 11.038595
3 0.958008 26.068712
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= 0.958008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.151015 4.109340
2 0.405607 11.037140
3 0.957990 26.068241
Converged root to diff. 0.000017 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.352871281637704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1079 %
Double Excitation Contribution (+/-): 0.0638 % / 99.8283 %
||T1||/||T2|| : 0.0329
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 | 37 | | -0.016775 |
| 3 6 | 1 1 | 30 | | -0.016775 |
| 6 3 | 1 1 | 17 | | 0.012687 |
| 7 2 | 1 1 | 10 | | 0.012687 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700526 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.006570
Printed all double excitations greater than 0.199892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1507 %
Double Excitation Contribution (+/-): 0.0856 % / 99.7637 %
||T1||/||T2|| : 0.0389
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 | 37 | | -0.019657 |
| 3 6 | 1 1 | 30 | | 0.019657 |
| 6 3 | 1 1 | 17 | | -0.015219 |
| 7 2 | 1 1 | 10 | | 0.015219 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.693290 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.693290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.007765
Printed all double excitations greater than 0.199849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8571 %
Double Excitation Contribution (+/-): 1.2998 % / 80.8431 %
||T1||/||T2|| : 0.4663
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 | 37 | | 0.288873 |
| 3 6 | 1 1 | 30 | | 0.288873 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | -0.329694 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.523637 |
| 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | -0.329694 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.523637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.084515
Printed all double excitations greater than 0.181265
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= 0.405607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.165973 4.516362
2 0.449757 12.238504
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= 0.449757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164902 4.487212
2 0.446851 12.159433
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= 0.446851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164973 4.489141
2 0.447045 12.164705
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= 0.447045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164968 4.489013
2 0.447032 12.164352
Converged root to diff. 0.000013 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.863829806043697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1170 %
Double Excitation Contribution (+/-): 0.0624 % / 99.8206 %
||T1||/||T2|| : 0.0342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.017730 |
| 3 6 | 1 1 | 30 | | -0.017730 |
| 6 3 | 1 1 | 17 | | 0.013165 |
| 7 2 | 1 1 | 10 | | 0.013165 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700408 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.006842
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2053 %
Double Excitation Contribution (+/-): 0.0860 % / 99.7087 %
||T1||/||T2|| : 0.0454
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 | 37 | | -0.023891 |
| 3 6 | 1 1 | 30 | | 0.023891 |
| 6 3 | 1 1 | 17 | | -0.017652 |
| 7 2 | 1 1 | 10 | | 0.017652 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.690643 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.690643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.009061
Printed all double excitations greater than 0.199795
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171496 4.666633
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171353 4.662744
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171356 4.662829
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 -199.139505718762365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1211 %
Double Excitation Contribution (+/-): 0.0619 % / 99.8170 %
||T1||/||T2|| : 0.0348
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 | 37 | | -0.018121 |
| 3 6 | 1 1 | 30 | | -0.018121 |
| 6 3 | 1 1 | 17 | | 0.013390 |
| 7 2 | 1 1 | 10 | | 0.013390 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.700365 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.700365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.006960
Printed all double excitations greater than 0.199879
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6883214469
Total MP2 energy: -199.2791120570
Total CC2 energy: -199.2933252624
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8920594 | 24.27417 | 195784.400 | 80.89 |
| ^1Ag | 2 | 1.0301278 | 28.03120 | 226086.915 | 90.99 |
| ^1Ag | 3 | 1.0395428 | 28.28740 | 228153.279 | 87.73 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8319501 | 22.63852 | 182591.950 | 98.33 |
| ^3Ag | 2 | 0.9644007 | 26.24268 | 211661.488 | 97.93 |
| ^3Ag | 3 | 1.0005145 | 27.22538 | 219587.540 | 96.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0873347 | 2.37650 | 19167.762 | 92.91 |
| ^1B3u | 2 | 0.9069211 | 24.67858 | 199046.173 | 87.38 |
| ^1B3u | 3 | 0.9447282 | 25.70736 | 207343.881 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0510113 | 1.38809 | 11195.688 | 98.23 |
| ^3B3u | 2 | 0.8885509 | 24.17870 | 195014.373 | 96.57 |
| ^3B3u | 3 | 0.9176907 | 24.97164 | 201409.834 | 96.11 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0873347 | 2.37650 | 19167.762 | 92.91 |
| ^1B2u | 2 | 0.9069211 | 24.67858 | 199046.173 | 87.38 |
| ^1B2u | 3 | 0.9447282 | 25.70736 | 207343.881 | 94.70 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0510113 | 1.38809 | 11195.688 | 98.23 |
| ^3B2u | 2 | 0.8885509 | 24.17870 | 195014.373 | 96.57 |
| ^3B2u | 3 | 0.9176907 | 24.97164 | 201409.834 | 96.11 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0199375 | 27.75391 | 223850.411 | 90.79 |
| ^1B1g | 2 | 1.0212577 | 27.78984 | 224140.157 | 90.22 |
| ^1B1g | 3 | 1.1184011 | 30.43324 | 245460.660 | 93.41 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0005134 | 27.22536 | 219587.312 | 96.79 |
| ^3B1g | 2 | 1.0198449 | 27.75139 | 223830.076 | 95.80 |
| ^3B1g | 3 | 1.0988692 | 29.90175 | 241173.910 | 96.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4723907 | 12.85440 | 103677.775 | 96.68 |
| ^1B1u | 2 | 0.9679505 | 26.33927 | 212440.585 | 92.08 |
| ^1B1u | 3 | 0.9894213 | 26.92352 | 217152.878 | 86.88 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1007241 | 2.74084 | 22106.385 | 99.54 |
| ^3B1u | 2 | 0.9115938 | 24.80573 | 200071.703 | 97.87 |
| ^3B1u | 3 | 0.9433299 | 25.66931 | 207036.977 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1459753 | 3.97219 | 32037.879 | 91.46 |
| ^1B2g | 2 | 0.8557244 | 23.28545 | 187809.799 | 91.22 |
| ^1B2g | 3 | 0.9901872 | 26.94436 | 217320.967 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1190399 | 3.23924 | 26126.246 | 98.02 |
| ^3B2g | 2 | 0.8366963 | 22.76767 | 183633.618 | 96.76 |
| ^3B2g | 3 | 0.9740505 | 26.50526 | 213779.362 | 95.95 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1459753 | 3.97219 | 32037.879 | 91.46 |
| ^1B3g | 2 | 0.8557244 | 23.28545 | 187809.799 | 91.22 |
| ^1B3g | 3 | 0.9901872 | 26.94436 | 217320.967 | 90.93 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1190399 | 3.23924 | 26126.246 | 98.02 |
| ^3B3g | 2 | 0.8366963 | 22.76767 | 183633.618 | 96.76 |
| ^3B3g | 3 | 0.9740505 | 26.50526 | 213779.362 | 95.95 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9668473 | 26.30925 | 212198.450 | 92.32 |
| ^1Au | 2 | 0.9679501 | 26.33926 | 212440.500 | 92.08 |
| ^1Au | 3 | 1.1712189 | 31.87049 | 257052.829 | 91.73 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9477172 | 25.78870 | 207999.874 | 97.07 |
| ^3Au | 2 | 0.9672901 | 26.32130 | 212295.640 | 96.58 |
| ^3Au | 3 | 1.1527376 | 31.36759 | 252996.658 | 96.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.4012658919
2 ^1Ag -198.2631974718
3 ^1Ag -198.2537824246
1 ^3Ag -198.4613751145
2 ^3Ag -198.3289245532
3 ^3Ag -198.2928108053
1 ^1B3u -199.2059905127
2 ^1B3u -198.3864041599
3 ^1B3u -198.3485970212
1 ^3B3u -199.2423139554
2 ^3B3u -198.4047743921
3 ^3B3u -198.3756345284
1 ^1B2u -199.2059905127
2 ^1B2u -198.3864041599
3 ^1B2u -198.3485970212
1 ^3B2u -199.2423139554
2 ^3B2u -198.4047743921
3 ^3B2u -198.3756345284
1 ^1B1g -198.2733877350
2 ^1B1g -198.2720675560
3 ^1B1g -198.1749241952
1 ^3B1g -198.2928118428
2 ^3B1g -198.2734803861
3 ^3B1g -198.1944560660
1 ^1B1u -198.8209345576
2 ^1B1u -198.3253747258
3 ^1B1u -198.3039039418
1 ^3B1u -199.1926011611
2 ^3B1u -198.3817315007
3 ^3B1u -198.3499953775
1 ^1B2g -199.1473499451
2 ^1B2g -198.4376008476
3 ^1B2g -198.3031380703
1 ^3B2g -199.1742853254
2 ^3B2g -198.4566289261
3 ^3B2g -198.3192748106
1 ^1B3g -199.1473499451
2 ^1B3g -198.4376008476
3 ^1B3g -198.3031380703
1 ^3B3g -199.1742853254
2 ^3B3g -198.4566289261
3 ^3B3g -198.3192748106
1 ^1Au -198.3264779733
2 ^1Au -198.3253751159
3 ^1Au -198.1221063848
1 ^3Au -198.3456080951
2 ^3Au -198.3260351433
3 ^3Au -198.1405876620
Total SCF energy: -198.6883214469
Total RSTAR energy: -199.2933252624
Total CCSD energy: -199.2825673836
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2904173 | 7.90266 | 63739.235 | 0.12 |
| ^1Ag | 2 | 0.6583351 | 17.91421 | 144487.860 | 16.62 |
| ^1Ag | 3 | 0.8284474 | 22.54320 | 181823.196 | 5.00 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8190482 | 22.28744 | 179760.298 | 97.28 |
| ^3Ag | 2 | 0.9694551 | 26.38022 | 212770.808 | 98.41 |
| ^3Ag | 3 | 1.0143371 | 27.60152 | 222621.255 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0769646 | 2.09431 | 16891.777 | 87.20 |
| ^1B3u | 2 | 0.6624444 | 18.02603 | 145389.747 | 12.02 |
| ^1B3u | 3 | 0.9484438 | 25.80847 | 208159.343 | 94.11 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0460362 | 1.25271 | 10103.787 | 97.37 |
| ^3B3u | 2 | 0.5926905 | 16.12793 | 130080.533 | 25.19 |
| ^3B3u | 3 | 0.9011612 | 24.52184 | 197782.013 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0769646 | 2.09431 | 16891.777 | 87.20 |
| ^1B2u | 2 | 0.6624444 | 18.02603 | 145389.747 | 12.02 |
| ^1B2u | 3 | 0.9484438 | 25.80847 | 208159.343 | 94.11 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0460362 | 1.25271 | 10103.787 | 97.37 |
| ^3B2u | 2 | 0.5926905 | 16.12793 | 130080.533 | 25.19 |
| ^3B2u | 3 | 0.9011612 | 24.52184 | 197782.013 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2876606 | 7.82764 | 63134.202 | 0.04 |
| ^1B1g | 2 | 0.7775297 | 21.15766 | 170648.041 | 0.31 |
| ^1B1g | 3 | 1.0517724 | 28.62018 | 230837.368 | 93.66 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2836081 | 7.71737 | 62244.789 | 0.17 |
| ^3B1g | 2 | 0.6943942 | 18.89543 | 152401.906 | 0.87 |
| ^3B1g | 3 | 1.0189354 | 27.72664 | 223630.462 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4712573 | 12.82356 | 103429.032 | 93.20 |
| ^1B1u | 2 | 0.7665718 | 20.85948 | 168243.065 | 0.36 |
| ^1B1u | 3 | 0.8026679 | 21.84171 | 176165.247 | 8.21 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0821776 | 2.23617 | 18035.892 | 99.52 |
| ^3B1u | 2 | 0.2985699 | 8.12450 | 65528.525 | 0.28 |
| ^3B1u | 3 | 0.9116598 | 24.80752 | 200086.194 | 97.00 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1221553 | 3.32401 | 26809.982 | 81.38 |
| ^1B2g | 2 | 0.6157019 | 16.75410 | 135130.955 | 18.30 |
| ^1B2g | 3 | 0.8930970 | 24.30240 | 196012.124 | 93.42 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1072479 | 2.91836 | 23538.182 | 96.17 |
| ^3B2g | 2 | 0.5359749 | 14.58462 | 117632.890 | 36.33 |
| ^3B2g | 3 | 0.8641778 | 23.51547 | 189665.099 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1221553 | 3.32401 | 26809.982 | 81.38 |
| ^1B3g | 2 | 0.6157019 | 16.75410 | 135130.955 | 18.30 |
| ^1B3g | 3 | 0.8930970 | 24.30240 | 196012.124 | 93.42 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1072479 | 2.91836 | 23538.182 | 96.17 |
| ^3B3g | 2 | 0.5359749 | 14.58462 | 117632.890 | 36.33 |
| ^3B3g | 3 | 0.8641778 | 23.51547 | 189665.099 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2957797 | 8.04858 | 64916.145 | 0.05 |
| ^1Au | 2 | 0.7665718 | 20.85948 | 168243.065 | 0.36 |
| ^1Au | 3 | 0.9990778 | 27.18629 | 219272.230 | 94.48 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2974315 | 8.09352 | 65278.676 | 0.19 |
| ^3Au | 2 | 0.6807644 | 18.52454 | 149410.510 | 0.90 |
| ^3Au | 3 | 0.9724712 | 26.46229 | 213432.748 | 98.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9921500569
2 ^1Ag -198.6242322489
3 ^1Ag -198.4541199404
1 ^3Ag -198.4635191929
2 ^3Ag -198.3131122392
3 ^3Ag -198.2682303006
1 ^1B3u -199.2056027858
2 ^1B3u -198.6201229476
3 ^1B3u -198.3341236205
1 ^3B3u -199.2365311427
2 ^3B3u -198.6898768607
3 ^3B3u -198.3814062175
1 ^1B2u -199.2056027858
2 ^1B2u -198.6201229476
3 ^1B2u -198.3341236205
1 ^3B2u -199.2365311427
2 ^3B2u -198.6898768607
3 ^3B2u -198.3814062175
1 ^1B1g -198.9949067893
2 ^1B1g -198.5050376906
3 ^1B1g -198.2307949352
1 ^3B1g -198.9989592565
2 ^3B1g -198.5881732007
3 ^3B1g -198.2636320155
1 ^1B1u -198.8113100343
2 ^1B1u -198.5159955684
3 ^1B1u -198.4798994520
1 ^3B1u -199.2003898132
2 ^3B1u -198.9839974519
3 ^3B1u -198.3709075962
1 ^1B2g -199.1604121185
2 ^1B2g -198.6668654426
3 ^1B2g -198.3894704253
1 ^3B2g -199.1753195333
2 ^3B2g -198.7465924937
3 ^3B2g -198.4183895991
1 ^1B3g -199.1604121185
2 ^1B3g -198.6668654426
3 ^1B3g -198.3894704253
1 ^3B3g -199.1753195333
2 ^3B3g -198.7465924937
3 ^3B3g -198.4183895991
1 ^1Au -198.9867876586
2 ^1Au -198.5159955683
3 ^1Au -198.2834895812
1 ^3Au -198.9851358464
2 ^3Au -198.6018030029
3 ^3Au -198.3100962222
Total SCF energy: -198.6883214469
Total RSTAR energy: -199.2825673836
Total CC3 energy: -199.3108615371
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1593186 | 4.33528 | 34966.398 | 0.06 |
| ^1Ag | 2 | 0.1636844 | 4.45408 | 35924.584 | 0.08 |
| ^1Ag | 3 | 0.5363183 | 14.59396 | 117708.266 | 8.45 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8159458 | 22.20301 | 179079.402 | 96.04 |
| ^3Ag | 2 | 0.9647750 | 26.25286 | 211743.636 | 96.81 |
| ^3Ag | 3 | 0.9880870 | 26.88722 | 216860.033 | 7.48 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0705302 | 1.91923 | 15479.599 | 81.03 |
| ^1B3u | 2 | 0.5364581 | 14.59777 | 117738.935 | 16.18 |
| ^1B3u | 3 | 0.9407202 | 25.59830 | 206464.208 | 81.26 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0457832 | 1.24582 | 10048.255 | 96.04 |
| ^3B3u | 2 | 0.4617039 | 12.56360 | 101332.284 | 31.52 |
| ^3B3u | 3 | 0.8919767 | 24.27192 | 195766.261 | 95.32 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0705302 | 1.91923 | 15479.599 | 81.03 |
| ^1B2u | 2 | 0.5364581 | 14.59777 | 117738.935 | 16.18 |
| ^1B2u | 3 | 0.9407202 | 25.59830 | 206464.208 | 81.26 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0457832 | 1.24582 | 10048.255 | 96.04 |
| ^3B2u | 2 | 0.4617039 | 12.56360 | 101332.284 | 31.52 |
| ^3B2u | 3 | 0.8919767 | 24.27192 | 195766.261 | 95.32 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1593189 | 4.33529 | 34966.461 | 0.03 |
| ^1B1g | 2 | 0.5456845 | 14.84883 | 119763.896 | 0.07 |
| ^1B1g | 3 | 0.9974940 | 27.14319 | 218924.628 | 0.20 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1530914 | 4.16583 | 33599.679 | 0.11 |
| ^3B1g | 2 | 0.4649133 | 12.65094 | 102036.684 | 0.22 |
| ^3B1g | 3 | 0.9863404 | 26.83969 | 216476.686 | 0.10 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4464061 | 12.14733 | 97974.806 | 88.13 |
| ^1B1u | 2 | 0.5324029 | 14.48742 | 116848.924 | 0.07 |
| ^1B1u | 3 | 0.6046712 | 16.45394 | 132709.992 | 8.80 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0968673 | 2.63589 | 21259.922 | 99.46 |
| ^3B1u | 2 | 0.1713557 | 4.66283 | 37608.232 | 0.12 |
| ^3B1u | 3 | 0.1727126 | 4.69975 | 37906.040 | 0.67 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1045116 | 2.84391 | 22937.648 | 70.51 |
| ^1B2g | 2 | 0.4993537 | 13.58811 | 109595.469 | 26.64 |
| ^1B2g | 3 | 0.8880820 | 24.16594 | 194911.465 | 88.03 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.0981158 | 2.66987 | 21533.935 | 92.98 |
| ^3B2g | 2 | 0.4118640 | 11.20739 | 90393.692 | 49.44 |
| ^3B2g | 3 | 0.8593150 | 23.38315 | 188597.831 | 96.60 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1045116 | 2.84391 | 22937.648 | 70.51 |
| ^1B3g | 2 | 0.4993537 | 13.58811 | 109595.469 | 26.64 |
| ^1B3g | 3 | 0.8880820 | 24.16594 | 194911.465 | 88.03 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.0981158 | 2.66987 | 21533.935 | 92.98 |
| ^3B3g | 2 | 0.4118640 | 11.20739 | 90393.692 | 49.44 |
| ^3B3g | 3 | 0.8593150 | 23.38315 | 188597.831 | 96.60 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1696680 | 4.61690 | 37237.832 | 0.03 |
| ^1Au | 2 | 0.5324008 | 14.48736 | 116848.463 | 0.07 |
| ^1Au | 3 | 0.9955802 | 27.09111 | 218504.588 | 90.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1713558 | 4.66283 | 37608.255 | 0.12 |
| ^3Au | 2 | 0.4470317 | 12.16435 | 98112.123 | 0.21 |
| ^3Au | 3 | 0.9579903 | 26.06824 | 210254.556 | 17.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1515429059
2 ^1Ag -199.1471770889
3 ^1Ag -198.7745432114
1 ^3Ag -198.4949157372
2 ^3Ag -198.3460865358
3 ^3Ag -198.3227745160
1 ^1B3u -199.2403312925
2 ^1B3u -198.7744034732
3 ^1B3u -198.3701413784
1 ^3B3u -199.2650783178
2 ^3B3u -198.8491576745
3 ^3B3u -198.4188848138
1 ^1B2u -199.2403312925
2 ^1B2u -198.7744034732
3 ^1B2u -198.3701413784
1 ^3B2u -199.2650783178
2 ^3B2u -198.8491576745
3 ^3B2u -198.4188848138
1 ^1B1g -199.1515426167
2 ^1B1g -198.7651770724
3 ^1B1g -198.3133675288
1 ^3B1g -199.1577701333
2 ^3B1g -198.8459481907
3 ^3B1g -198.3245211722
1 ^1B1u -198.8644554710
2 ^1B1u -198.7784586605
3 ^1B1u -198.7061903155
1 ^3B1u -199.2139942031
2 ^3B1u -199.1395058206
3 ^3B1u -199.1381489101
1 ^1B2g -199.2063499235
2 ^1B2g -198.8115078349
3 ^1B2g -198.4227795502
1 ^3B2g -199.2127457103
2 ^3B2g -198.8989975677
3 ^3B2g -198.4515465817
1 ^1B3g -199.2063499235
2 ^1B3g -198.8115078349
3 ^1B3g -198.4227795502
1 ^3B3g -199.2127457103
2 ^3B3g -198.8989975677
3 ^3B3g -198.4515465817
1 ^1Au -199.1411934876
2 ^1Au -198.7784607618
3 ^1Au -198.3152813707
1 ^3Au -199.1395057188
2 ^3Au -198.8638298060
3 ^3Au -198.3528712816
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 27600.210 5423.269
Date and time (Linux) : Wed Oct 9 12:38:37 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 40 minutes 1 second
Total wall time used in DALTON: 1 hour 30 minutes 23 seconds
Date and time (Linux) : Wed Oct 9 12:38:37 2019
Host name : nazare014.cluster
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