loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
7c248fd600
BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-29.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

16117 lines
655 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 12:00:56 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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 1.45000000 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 1.4500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
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: 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.370998 0.000000 1.000000 0.000000
IC 22.370998 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22590.81 MHz ( 0.753548 cm-1)
@ Nuclear repulsion energy : 27.931034482759 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.30 seconds
Total CPU time used in HERMIT: 0.32 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.384764 -1.733175 -0.796794
Huckel EHT eigenvalues for symmetry : 2
-0.786131
Huckel EHT eigenvalues for symmetry : 3
-0.786131
Huckel EHT eigenvalues for symmetry : 5
-26.383930 -1.480025 -0.591711
Huckel EHT eigenvalues for symmetry : 6
-0.673869
Huckel EHT eigenvalues for symmetry : 7
-0.673869
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 12:00:56 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.638780176 1.63D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002357
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.725013658 3.38D-01 -8.62D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001490
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.728890003 6.84D-02 -3.88D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002489
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.729267513 2.22D-02 -3.78D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001979
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.729293968 5.39D-03 -2.65D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002152
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.729295354 5.50D-04 -1.39D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002104
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.729295371 4.99D-05 -1.69D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002107
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.729295371 3.30D-06 -1.48D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002107
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.729295371 4.56D-07 -9.38D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.729295370732 4.56D-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 -26.43837039 -1.71433136 -0.70664497 0.68093862 0.97774384
2.12902229 2.14668808 3.20268931 3.81120937 7.05122156
7.23197362 8.71481241 8.91289789 9.27346488 13.27867771
22.05490847
2 B3u -0.78867963 0.80339598 1.90450499 3.77358063 7.03841768
7.32727706 8.62760826 8.85264454
3 B2u -0.78867963 0.80339598 1.90450499 3.77358063 7.03841768
7.32727706 8.62760826 8.85264454
4 B1g 2.12902229 7.23197362 8.71481241
5 B1u -26.43818412 -1.52573581 0.01095101 0.76748540 1.19448770
2.28570531 3.17875451 3.41077683 4.83421367 7.35208092
7.77443546 8.82213113 9.05370862 10.74328908 14.33207956
22.21565693
6 B2g -0.68565031 0.93899130 2.68029603 3.98510990 7.33676236
7.51668346 8.99298222 9.21677477
7 B3g -0.68565031 0.93899130 2.68029603 3.98510990 7.33676236
7.51668346 8.99298222 9.21677477
8 Au 2.28570531 7.35208092 8.82213113
E(LUMO) : 0.01095101 au (symmetry 5)
- E(HOMO) : -0.68565031 au (symmetry 7)
------------------------------------------
gap : 0.69660132 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.133 0.027
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.729295370732
@ Nuclear repulsion: 27.931034482759
@ Electronic energy: -226.660329853490
@ Final gradient norm: 0.000000456037
Date and time (Linux) : Wed Oct 9 12:00:56 2019
Host name : nazare079.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 -0.0032 0.0050 0.0335 -0.0004 -0.0000 0.0802
2 F :s -0.0122 0.6684 0.1483 -0.2239 0.0454 -0.0000 0.5023
3 F :s 0.0039 0.0038 -0.0043 -0.5055 0.1100 -0.0000 -0.0557
4 F :s 0.0013 -0.0239 0.0569 2.0730 -0.2422 0.0000 -0.1183
5 F :pz -0.0015 -0.0546 0.6149 -0.0411 -0.1108 0.0000 -0.4394
6 F :pz 0.0004 -0.0185 0.0366 -0.1405 -1.0813 -0.0000 0.0939
7 F :pz 0.0005 0.0080 0.0083 0.2222 0.9669 -0.0000 0.3136
8 F :dxx 0.0009 0.0004 0.0005 -0.0503 0.0089 0.0049 -0.0067
9 F :dyy 0.0009 0.0004 0.0005 -0.0503 0.0089 -0.0049 -0.0067
10 F :dzz 0.0008 0.0013 -0.0032 -0.0517 0.0125 0.0000 -0.0184
11 F :dxx 0.0017 0.0006 0.0005 -0.3570 0.0565 -0.3511 0.1083
12 F :dyy 0.0017 0.0006 0.0005 -0.3570 0.0565 0.3511 0.1083
13 F :dzz 0.0016 0.0085 -0.0222 -0.3781 0.1569 -0.0000 -0.3977
14 F :fxxz 0.0001 0.0018 -0.0035 0.0123 0.0721 0.0044 -0.0049
15 F :fyyz 0.0001 0.0018 -0.0035 0.0123 0.0721 -0.0044 -0.0049
16 F :fzzz 0.0001 0.0002 0.0001 0.0116 0.0694 -0.0000 -0.0046
Orbital 8 9 10 11 12 13
1 F :s 0.6335 -0.1078 0.0904 0.0000 -0.0000 -0.0548
2 F :s 2.9070 -0.4270 0.3498 -0.0000 -0.0000 -0.2109
3 F :s -0.9587 0.1053 -0.1393 -0.0000 0.0000 0.0981
4 F :s 0.7316 -0.0440 0.0927 -0.0000 -0.0000 -0.0529
5 F :pz -0.1079 -2.4177 -0.3081 0.0000 -0.0000 0.1731
6 F :pz 0.2132 3.9644 0.6340 0.0000 -0.0000 -1.9178
7 F :pz -0.0601 0.0978 -0.0552 0.0000 0.0000 0.2769
8 F :dxx -0.1360 0.0182 -0.0301 -0.0119 -0.4081 -0.1968
9 F :dyy -0.1360 0.0182 -0.0301 0.0119 0.4081 -0.1968
10 F :dzz -0.1339 0.0204 -0.0185 0.0000 -0.0000 0.4476
11 F :dxx -0.8389 0.0031 -0.0870 -0.0031 0.1975 0.1852
12 F :dyy -0.8389 0.0031 -0.0870 0.0031 -0.1975 0.1852
13 F :dzz -0.6480 0.1907 -0.1014 0.0000 0.0000 -0.1715
14 F :fxxz -0.0124 -0.2861 0.2267 -0.3525 0.0129 0.2697
15 F :fyyz -0.0124 -0.2861 0.2267 0.3525 -0.0129 0.2697
16 F :fzzz -0.0078 -0.2690 -0.2254 -0.0000 0.0000 0.2819
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6883 -0.2582 0.1601 -2.4385 0.1643 0.0000 0.0536
2 F :px -0.0015 -0.8509 -0.2765 4.0470 -0.0546 0.0000 0.3018
3 F :px -0.0117 0.9016 0.0706 0.2229 -0.0462 -0.0000 -0.0787
4 F :dxz -0.0018 -0.0025 -0.0121 0.0094 0.0725 0.0000 0.7986
5 F :dxz -0.0105 0.0056 0.6611 0.0471 0.0231 -0.0000 -0.3566
6 F :fxxx -0.0006 0.0611 0.0234 -0.2972 -0.1278 -0.1443 -0.0434
7 F :fxyy -0.0006 0.0611 0.0234 -0.2972 -0.1278 0.4329 -0.0434
8 F :fxzz 0.0026 0.0579 0.0081 -0.2765 0.4186 -0.0000 -0.1163
Orbital 8
1 F :px 0.0472
2 F :px 3.1994
3 F :px -0.4178
4 F :dxz -0.1098
5 F :dxz 0.0631
6 F :fxxx -0.5277
7 F :fxyy -0.5277
8 F :fxzz -0.5755
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6883 -0.2582 0.1601 -2.4385 0.1643 0.0000 0.0536
2 F :py -0.0015 -0.8509 -0.2765 4.0470 -0.0546 0.0000 0.3018
3 F :py -0.0117 0.9016 0.0706 0.2229 -0.0462 -0.0000 -0.0787
4 F :dyz -0.0018 -0.0025 -0.0121 0.0094 0.0725 0.0000 0.7986
5 F :dyz -0.0105 0.0056 0.6611 0.0471 0.0231 -0.0000 -0.3566
6 F :fxxy -0.0006 0.0611 0.0234 -0.2972 -0.1278 0.4329 -0.0434
7 F :fyyy -0.0006 0.0611 0.0234 -0.2972 -0.1278 -0.1443 -0.0434
8 F :fyzz 0.0026 0.0579 0.0081 -0.2765 0.4186 -0.0000 -0.1163
Orbital 8
1 F :py 0.0472
2 F :py 3.1994
3 F :py -0.4178
4 F :dyz -0.1098
5 F :dyz 0.0631
6 F :fxxy -0.5277
7 F :fyyy -0.5277
8 F :fyzz -0.5755
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0097 0.0238 0.8162
2 F :dxy 0.7022 0.0061 -0.3950
3 F :fxyz -0.0088 0.7050 -0.0257
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0011 0.0018 0.0426 -0.0757 -0.0000 -0.1164
2 F :s -0.0121 0.7197 -0.1753 -0.0614 -0.4682 -0.0000 -0.4177
3 F :s 0.0040 0.0044 -0.0095 -0.3003 -0.6256 0.0000 -0.2710
4 F :s 0.0005 0.0079 -0.1313 0.9392 4.1991 -0.0000 2.5800
5 F :pz -0.0014 0.0726 0.7298 -0.2422 0.0419 0.0000 -0.8944
6 F :pz 0.0006 -0.0043 -0.0500 -0.6446 0.5980 -0.0000 1.4845
7 F :pz 0.0008 -0.0120 0.2376 0.9891 -1.8663 0.0000 -1.1610
8 F :dxx 0.0009 0.0012 -0.0023 -0.0344 -0.0445 -0.0013 -0.0143
9 F :dyy 0.0009 0.0012 -0.0023 -0.0344 -0.0445 0.0013 -0.0143
10 F :dzz 0.0008 -0.0003 0.0004 -0.0281 -0.0575 -0.0000 -0.0031
11 F :dxx 0.0018 0.0023 -0.0064 -0.1953 -0.4789 0.3591 -0.4859
12 F :dyy 0.0018 0.0023 -0.0064 -0.1953 -0.4789 -0.3591 -0.4859
13 F :dzz 0.0016 -0.0012 0.0018 -0.2382 -0.4704 0.0000 0.3002
14 F :fxxz 0.0001 -0.0001 0.0043 0.0430 -0.0379 0.0019 -0.1120
15 F :fyyz 0.0001 -0.0001 0.0043 0.0430 -0.0379 -0.0019 -0.1120
16 F :fzzz 0.0001 0.0004 0.0048 0.0445 -0.0402 -0.0000 -0.0991
Orbital 8 9 10 11 12
1 F :s -0.6030 0.1566 0.0000 0.1035 0.0000
2 F :s -2.7797 0.8039 0.0000 0.2361 0.0000
3 F :s 1.0702 -0.2440 -0.0000 -0.0861 -0.0000
4 F :s -1.8627 0.4554 -0.0000 -0.3192 0.0000
5 F :pz -0.6624 -2.3797 -0.0000 0.4092 0.0000
6 F :pz 0.9884 3.9438 0.0000 0.5267 -0.0000
7 F :pz 0.5543 0.2447 0.0000 -0.1433 -0.0000
8 F :dxx 0.1432 -0.0174 0.0203 -0.1000 0.4107
9 F :dyy 0.1432 -0.0174 -0.0203 -0.1000 -0.4107
10 F :dzz 0.1323 -0.0425 0.0000 0.1496 -0.0000
11 F :dxx 0.9130 -0.1608 -0.0038 0.0632 -0.2118
12 F :dyy 0.9130 -0.1608 0.0038 0.0632 0.2118
13 F :dzz 0.8014 -0.5286 -0.0000 -0.0042 -0.0000
14 F :fxxz -0.0753 -0.2129 -0.3539 0.0735 0.0202
15 F :fyyz -0.0753 -0.2129 0.3539 0.0735 -0.0202
16 F :fzzz -0.0726 -0.3006 -0.0000 -0.3048 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7410 -0.1841 -0.0534 -2.5091 0.0000 -0.1113 -0.0966
2 F :px -0.0075 -0.9229 0.2341 4.1641 0.0000 -0.2597 3.2111
3 F :px 0.0043 1.2191 -0.2756 0.0524 -0.0000 0.1036 -0.5187
4 F :dxz -0.0003 0.0054 0.0092 0.0004 -0.0000 -0.1750 -0.3761
5 F :dxz 0.0015 0.0178 0.7872 0.0036 0.0000 0.0215 0.2227
6 F :fxxx 0.0004 0.0637 -0.0197 -0.2910 -0.1444 -0.0497 -0.5140
7 F :fxyy 0.0004 0.0637 -0.0197 -0.2910 0.4331 -0.0497 -0.5140
8 F :fxzz 0.0014 0.0649 -0.0005 -0.3086 -0.0000 0.4932 -0.4993
Orbital 8
1 F :px 0.0690
2 F :px -1.5716
3 F :px 0.1194
4 F :dxz -0.7329
5 F :dxz 0.4832
6 F :fxxx 0.2854
7 F :fxyy 0.2854
8 F :fxzz 0.1162
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7410 -0.1841 -0.0534 -2.5091 -0.0000 -0.1113 -0.0966
2 F :py -0.0075 -0.9229 0.2341 4.1641 -0.0000 -0.2597 3.2111
3 F :py 0.0043 1.2191 -0.2756 0.0524 0.0000 0.1036 -0.5187
4 F :dyz -0.0003 0.0054 0.0092 0.0004 0.0000 -0.1750 -0.3761
5 F :dyz 0.0015 0.0178 0.7872 0.0036 -0.0000 0.0215 0.2227
6 F :fxxy 0.0004 0.0637 -0.0197 -0.2910 0.4331 -0.0497 -0.5140
7 F :fyyy 0.0004 0.0637 -0.0197 -0.2910 -0.1444 -0.0497 -0.5140
8 F :fyzz 0.0014 0.0649 -0.0005 -0.3086 -0.0000 0.4932 -0.4993
Orbital 8
1 F :py 0.0690
2 F :py -1.5716
3 F :py 0.1194
4 F :dyz -0.7329
5 F :dyz 0.4832
6 F :fxxy 0.2854
7 F :fyyy 0.2854
8 F :fyzz 0.1162
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0026 -0.0407 -0.8213
2 F :dxy 0.7183 0.0076 0.4236
3 F :fxyz 0.0039 0.7077 -0.0405
Total CPU time used in SIRIUS : 0.17 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 12:00:56 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4384
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4382
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -199.2694174052629421
Iter. 1: Coupled cluster CC2 energy : -199.2694016512641895
Iter. 2: Coupled cluster CC2 energy : -199.2778921684657973
Iter. 3: Coupled cluster CC2 energy : -199.2797435506097088
Iter. 4: Coupled cluster CC2 energy : -199.2796920035596884
Iter. 5: Coupled cluster CC2 energy : -199.2796824005854148
Iter. 6: Coupled cluster CC2 energy : -199.2796917923423337
Iter. 7: Coupled cluster CC2 energy : -199.2796920063673269
Iter. 8: Coupled cluster CC2 energy : -199.2796918295916271
Iter. 9: Coupled cluster CC2 energy : -199.2796918305237455
CC2 energy converged to within 0.10D-07 is -199.279691830524
Final 2-norm of the CC vector function: 1.08523310D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7292953707
Total MP2 energy: -199.2694174053
Total CC2 energy: -199.2796918305
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
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 0.9409329160 25.6040870943
2 1.0632679805 28.9329935363
3 1.0834558295 29.4823328514
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.338758914478632
@@ 1 2 -198.216423849994555
@@ 1 3 -198.196236001010419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2797 %
Double Excitation Contribution : 11.7203 %
||T1||/||T2|| : 2.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.916013 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | 0.185393 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.204741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.187915
Printed all double excitations greater than 0.068470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2172 %
Double Excitation Contribution : 4.7828 %
||T1||/||T2|| : 4.4619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.905560 |
| 2 2 | 1 1 | 27 | | -0.216934 |
| 3 3 | 1 1 | 34 | | -0.216934 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.082463 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.081225 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.050835 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | -0.047331 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | -0.047331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195159
Printed all double excitations greater than 0.043739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2847 %
Double Excitation Contribution : 9.7153 %
||T1||/||T2|| : 3.0485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.362072 |
| 2 2 | 1 1 | 27 | | 0.493911 |
| 3 3 | 1 1 | 34 | | 0.493911 |
| 6 6 | 1 1 | 55 | | -0.362865 |
| 7 7 | 1 1 | 62 | | -0.362865 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.097679 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.097679 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | 0.146831 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.146831 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.071009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.190037
Printed all double excitations greater than 0.062339
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8604300944 23.4134938848
2 0.9903616558 26.9491115239
3 1.0359814115 28.1904882227
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.419261736112787
@@ 1 2 -198.289330174681908
@@ 1 3 -198.243710419023387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5574 %
Double Excitation Contribution (+/-): 0.2613 % / 1.1813 %
||T1||/||T2|| : 8.2655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.968033 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.057156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198552
Printed all double excitations greater than 0.024022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8038 %
Double Excitation Contribution (+/-): 0.5334 % / 0.6628 %
||T1||/||T2|| : 9.0884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.271070 |
| 2 2 | 1 1 | 27 | | 0.590102 |
| 3 3 | 1 1 | 34 | | 0.590101 |
| 6 6 | 1 1 | 55 | | 0.305055 |
| 7 7 | 1 1 | 62 | | 0.305047 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.037631 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.037632 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.042657 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.042658 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.022937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9855 %
Double Excitation Contribution (+/-): 0.7732 % / 1.2413 %
||T1||/||T2|| : 6.9742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.673778 |
| 3 3 | 1 1 | 34 | | -0.673758 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.052917 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | 0.052911 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.058682 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | 0.058683 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | -0.033159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197975
Printed all double excitations greater than 0.028387
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1278742506 3.4796353635
2 0.9346739676 25.4337724431
3 0.9542881314 25.9675009918
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.151817579928348
@@ 2 2 -198.345017862934043
@@ 2 3 -198.325403699078805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5496 %
Double Excitation Contribution : 5.4504 %
||T1||/||T2|| : 4.1650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.966520 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.173504 |
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.046873 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.049832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.194473
Printed all double excitations greater than 0.046692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6439 %
Double Excitation Contribution : 9.3561 %
||T1||/||T2|| : 3.1126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.286427 |
| 5 6 | 2 1 | 39 | | 0.902667 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.175530 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.146845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190414
Printed all double excitations greater than 0.061175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3779 %
Double Excitation Contribution : 5.6221 %
||T1||/||T2|| : 4.0972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.910118 |
| 5 6 | 2 1 | 39 | | 0.334573 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.055197 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.156618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047422
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0857201331 2.3325634768
2 0.9096576485 24.7530437727
3 0.9335700211 25.4037325323
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.193971697406056
@@ 2 2 -198.370034182029059
@@ 2 3 -198.346121809377308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5655 %
Double Excitation Contribution (+/-): 0.3040 % / 1.1305 %
||T1||/||T2|| : 8.2892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.985095 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.072625 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.029515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.023954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5782 %
Double Excitation Contribution (+/-): 0.4839 % / 0.9379 %
||T1||/||T2|| : 8.3267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.634885 |
| 5 6 | 2 1 | 39 | | 0.754455 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.028415 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.038335 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.039248 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.025889 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.026863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3533 %
Double Excitation Contribution (+/-): 1.8870 % / 2.7597 %
||T1||/||T2|| : 4.5300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.744501 |
| 5 6 | 2 1 | 39 | | -0.615912 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.092748 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.076367 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.079770 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.105710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043112
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1278742506 3.4796353635
2 0.9346739676 25.4337724431
3 0.9542881314 25.9675009918
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.151817579928348
@@ 3 2 -198.345017862934071
@@ 3 3 -198.325403699078805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5496 %
Double Excitation Contribution : 5.4504 %
||T1||/||T2|| : 4.1650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.966520 |
+-----------------------------------------------------------------------------+
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.046873 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.173504 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.049832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.194473
Printed all double excitations greater than 0.046692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.4338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6439 %
Double Excitation Contribution : 9.3561 %
||T1||/||T2|| : 3.1126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.286427 |
| 5 7 | 2 1 | 42 | | 0.902667 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.175530 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.146845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190414
Printed all double excitations greater than 0.061175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3779 %
Double Excitation Contribution : 5.6221 %
||T1||/||T2|| : 4.0972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.910118 |
| 5 7 | 2 1 | 42 | | 0.334573 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.055197 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.156618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047422
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0857201331 2.3325634768
2 0.9096576485 24.7530437727
3 0.9335700211 25.4037325323
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.193971697406056
@@ 3 2 -198.370034182029087
@@ 3 3 -198.346121809377308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5655 %
Double Excitation Contribution (+/-): 0.3040 % / 1.1305 %
||T1||/||T2|| : 8.2892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.985095 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.072625 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.029515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.023954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5782 %
Double Excitation Contribution (+/-): 0.4839 % / 0.9379 %
||T1||/||T2|| : 8.3267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.634885 |
| 5 7 | 2 1 | 42 | | 0.754455 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.028415 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.038335 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.039248 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.026863 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.025889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3533 %
Double Excitation Contribution (+/-): 1.8870 % / 2.7597 %
||T1||/||T2|| : 4.5300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.744501 |
| 5 7 | 2 1 | 42 | | -0.615912 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.092748 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.076367 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.079770 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.105710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043112
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0614455489 28.8834026479
2 1.0630221390 28.9263038474
3 1.1210039496 30.5040691731
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.218246281668030
@@ 4 2 -198.216669691544922
@@ 4 3 -198.158687880938174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9933 %
Double Excitation Contribution : 7.0067 %
||T1||/||T2|| : 3.6431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.681142 |
| 3 2 | 1 1 | 7 | | -0.681142 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.138203 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.138203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192866
Printed all double excitations greater than 0.052941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2596 %
Double Excitation Contribution : 7.7404 %
||T1||/||T2|| : 3.4524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.677992 |
| 3 2 | 1 1 | 7 | | 0.677992 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.059229 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.059229 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.142515 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.142515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.192104
Printed all double excitations greater than 0.055643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6870 %
Double Excitation Contribution : 6.3130 %
||T1||/||T2|| : 3.8523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.683064 |
| 7 6 | 1 1 | 24 | | -0.683064 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.117444 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.117444 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.062665 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.062665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193584
Printed all double excitations greater than 0.050251
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0359806820 28.1904683731
2 1.0613977467 28.8821018857
3 1.1065909048 30.1118702735
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.243711148485033
@@ 4 2 -198.218294083798668
@@ 4 3 -198.173100925734616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9855 %
Double Excitation Contribution (+/-): 0.7732 % / 1.2413 %
||T1||/||T2|| : 6.9743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.673764 |
| 3 2 | 1 1 | 7 | | 0.673764 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.052912 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.052912 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.058681 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.058681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197975
Printed all double excitations greater than 0.028386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9277 %
Double Excitation Contribution (+/-): 1.2130 % / 1.8593 %
||T1||/||T2|| : 5.6168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.695470 |
| 3 2 | 1 1 | 7 | | 0.695470 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.064296 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.064296 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.070687 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.070687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035056
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3602 %
Double Excitation Contribution (+/-): 1.5174 % / 2.1224 %
||T1||/||T2|| : 5.1453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.678762 |
| 7 6 | 1 1 | 24 | | -0.678762 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.046834 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.046834 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.059948 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.064774 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.059948 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.064774 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.049374 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.049374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038156
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5156655548 14.0319735368
2 0.9761043818 26.5611513623
3 1.0291137720 28.0036102453
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.764026275675889
@@ 5 2 -198.303587448719185
@@ 5 3 -198.250578058535694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8078 %
Double Excitation Contribution : 3.1922 %
||T1||/||T2|| : 5.5069
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 | | 0.933204 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.080164 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.049647 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.036345 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.036346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.196782
Printed all double excitations greater than 0.035734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8723 %
Double Excitation Contribution : 6.1277 %
||T1||/||T2|| : 3.9140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.684423 |
| 3 7 | 1 1 | 63 | | -0.684426 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.118637 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.118638 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.052644 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.052645 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068389 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.193775
Printed all double excitations greater than 0.049508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3752 %
Double Excitation Contribution : 8.6248 %
||T1||/||T2|| : 3.2549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.546940 |
| 3 7 | 1 1 | 63 | | 0.546944 |
| 5 1 | 1 1 | 1 | | -0.359984 |
| 5 1 | 2 2 | 16 | | -0.368974 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.122843 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.122843 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.110454 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.059242 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.059244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.191181
Printed all double excitations greater than 0.058736
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1803353949 4.9071757163
2 0.9171846496 24.9578638921
3 0.9534400566 25.9444237015
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.099356435658251
@@ 5 2 -198.362507180909972
@@ 5 3 -198.326251773917647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5354 %
Double Excitation Contribution (+/-): 0.1173 % / 0.3473 %
||T1||/||T2|| : 14.6366
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 | | 0.987439 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.014795 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.016498 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.014314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.013633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2956 %
Double Excitation Contribution (+/-): 0.7321 % / 0.9723 %
||T1||/||T2|| : 7.5941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.670332 |
| 3 7 | 1 1 | 63 | | 0.670342 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.052376 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.052377 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.045240 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.045240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.198288
Printed all double excitations greater than 0.026111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8055 %
Double Excitation Contribution (+/-): 0.8674 % / 1.3270 %
||T1||/||T2|| : 6.6760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.694884 |
| 3 7 | 1 1 | 63 | | -0.694861 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.056797 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.056793 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.052294 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.052296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029627
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no.848
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2194527851 5.9716140502
2 0.8593418387 23.3838809406
3 1.0234731236 27.8501203949
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.060239045462822
@@ 6 2 -198.420349991822974
@@ 6 3 -198.256218706923050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0750 %
Double Excitation Contribution : 6.9250 %
||T1||/||T2|| : 3.6661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.959374 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.205085 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.060469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192951
Printed all double excitations greater than 0.052631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3826 %
Double Excitation Contribution : 6.6174 %
||T1||/||T2|| : 3.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.962279 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.168081 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.073439 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.064151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.193269
Printed all double excitations greater than 0.051449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8935 %
Double Excitation Contribution : 8.1065 %
||T1||/||T2|| : 3.3669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 16 | | 0.952065 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.081597 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.183210 |
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.059965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191722
Printed all double excitations greater than 0.056944
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1878661339 5.1120975503
2 0.8389152181 22.8280443206
3 1.0095446888 27.4711084047
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.091825696598505
@@ 6 2 -198.440776612376652
@@ 6 3 -198.270147141698658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3538 %
Double Excitation Contribution (+/-): 0.2928 % / 1.3534 %
||T1||/||T2|| : 7.7296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.984466 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.084000 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.025730 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.030227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6068 %
Double Excitation Contribution (+/-): 0.9403 % / 1.4529 %
||T1||/||T2|| : 6.3863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.977888 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.080156 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.074390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6247 %
Double Excitation Contribution (+/-): 1.2817 % / 2.0936 %
||T1||/||T2|| : 5.3504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 16 | | 0.964548 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.048992 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.088371 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.091676 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.039517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196596
Printed all double excitations greater than 0.036744
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no.851
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2194527851 5.9716140502
2 0.8593418387 23.3838809406
3 1.0234731236 27.8501203949
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.060239045462822
@@ 7 2 -198.420349991823002
@@ 7 3 -198.256218706923079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0750 %
Double Excitation Contribution : 6.9250 %
||T1||/||T2|| : 3.6661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.959374 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.205085 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.060469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.192951
Printed all double excitations greater than 0.052631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3826 %
Double Excitation Contribution : 6.6174 %
||T1||/||T2|| : 3.7566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.962279 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.168081 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.073439 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.064151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.193269
Printed all double excitations greater than 0.051449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8935 %
Double Excitation Contribution : 8.1065 %
||T1||/||T2|| : 3.3669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 19 | | 0.952065 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.081597 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.183210 |
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | -0.059965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.191722
Printed all double excitations greater than 0.056944
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1878661339 5.1120975503
2 0.8389152181 22.8280443206
3 1.0095446888 27.4711084047
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.091825696598505
@@ 7 2 -198.440776612376652
@@ 7 3 -198.270147141698658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3538 %
Double Excitation Contribution (+/-): 0.2928 % / 1.3534 %
||T1||/||T2|| : 7.7296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.984466 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.084000 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.030227 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.025730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6068 %
Double Excitation Contribution (+/-): 0.9403 % / 1.4529 %
||T1||/||T2|| : 6.3863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.977888 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.080156 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.074390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6247 %
Double Excitation Contribution (+/-): 1.2817 % / 2.0936 %
||T1||/||T2|| : 5.3504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 19 | | 0.964548 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.048992 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.088371 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.091676 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.039517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196596
Printed all double excitations greater than 0.036744
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9749201525 26.5289268427
2 0.9761041481 26.5611450017
3 1.2071232917 32.8474956799
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.304771678059097
@@ 8 2 -198.303587682467736
@@ 8 3 -198.072568538801079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0940 %
Double Excitation Contribution : 5.9060 %
||T1||/||T2|| : 3.9915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.685089 |
| 3 6 | 1 1 | 24 | | -0.684858 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.117905 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.117946 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.051447 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.051466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.194004
Printed all double excitations greater than 0.048604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8723 %
Double Excitation Contribution : 6.1277 %
||T1||/||T2|| : 3.9140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.684374 |
| 3 6 | 1 1 | 24 | | 0.684474 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.118647 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.118630 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.052648 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.052643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.193775
Printed all double excitations greater than 0.049508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4488 %
Double Excitation Contribution : 7.5512 %
||T1||/||T2|| : 3.4990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.681059 |
| 7 2 | 1 1 | 7 | | 0.676083 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.060740 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.061195 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.136629 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.137644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.192301
Printed all double excitations greater than 0.054959
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9534401171 25.9444253470
2 0.9753863976 26.5416140190
3 1.1905782707 32.3972827572
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.326251713445600
@@ 8 2 -198.304305432898502
@@ 8 3 -198.089113559780031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8055 %
Double Excitation Contribution (+/-): 0.8675 % / 1.3270 %
||T1||/||T2|| : 6.6759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.694867 |
| 3 6 | 1 1 | 24 | | 0.694878 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.056796 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.056796 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.052296 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.052296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197793
Printed all double excitations greater than 0.029628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4595 %
Double Excitation Contribution (+/-): 1.0026 % / 1.5380 %
||T1||/||T2|| : 6.1937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.697121 |
| 3 6 | 1 1 | 24 | | 0.697145 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.060047 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.060046 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.055384 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.055383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197443
Printed all double excitations greater than 0.031878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5168 %
Double Excitation Contribution (+/-): 1.4207 % / 2.0625 %
||T1||/||T2|| : 5.2640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.693577 |
| 7 2 | 1 1 | 7 | | 0.693580 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.065213 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.071608 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.065212 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.071607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196486
Printed all double excitations greater than 0.037327
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.2796918305237455
Iter. 1: Coupled cluster CCSD energy : -199.2573561259123949
Iter. 2: Coupled cluster CCSD energy : -199.2673746720726911
Iter. 3: Coupled cluster CCSD energy : -199.2722842183601415
Iter. 4: Coupled cluster CCSD energy : -199.2727548982713870
Iter. 5: Coupled cluster CCSD energy : -199.2728600547277154
Iter. 6: Coupled cluster CCSD energy : -199.2728470507800012
Iter. 7: Coupled cluster CCSD energy : -199.2728400680854861
Iter. 8: Coupled cluster CCSD energy : -199.2728320451168997
Iter. 9: Coupled cluster CCSD energy : -199.2728308886159425
Iter. 10: Coupled cluster CCSD energy : -199.2728304092769065
Iter. 11: Coupled cluster CCSD energy : -199.2728302401406779
Iter. 12: Coupled cluster CCSD energy : -199.2728302389899113
CCSD energy converged to within 0.10D-07 is -199.272830238990
Final 2-norm of the CC vector function: 1.18572459D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7292953707
Total RSTAR energy: -199.2796918305
Total CCSD energy: -199.2728302390
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3930521510 10.6954930956
2 0.7769398936 21.1416099521
3 0.9385613502 25.5395535042
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.879778087984164
@@ 1 2 -198.495890345415944
@@ 1 3 -198.334268888817434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2326 %
Double Excitation Contribution : 99.7674 %
||T1||/||T2|| : 0.0483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.014137 |
| 3 3 | 1 1 | 34 | | -0.014137 |
| 5 5 | 1 1 | 41 | | -0.032343 |
| 6 6 | 1 1 | 55 | | 0.019013 |
| 7 7 | 1 1 | 62 | | 0.019013 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.574106 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.574106 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.384442 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.384442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.009645
Printed all double excitations greater than 0.199767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8302 %
Double Excitation Contribution : 66.1698 %
||T1||/||T2|| : 0.7150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.555418 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.724751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9131
Printed all single excitations greater than 0.116327
Printed all double excitations greater than 0.162690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5727 %
Double Excitation Contribution : 87.4273 %
||T1||/||T2|| : 0.3792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.150489 |
| 1 1 | 2 2 | 15 | | 0.099519 |
| 2 2 | 1 1 | 27 | | 0.091015 |
| 3 3 | 1 1 | 34 | | 0.091015 |
| 5 5 | 1 1 | 41 | | -0.270325 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.298913 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.298913 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.394955 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.445035 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.445035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.070916
Printed all double excitations greater than 0.187005
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8482347458 23.0816415695
2 0.9860939437 26.8329811694
3 1.0381988483 28.2508277477
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.424595493141595
@@ 1 2 -198.286736295279837
@@ 1 3 -198.234631390679311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8303 %
Double Excitation Contribution (+/-): 0.1919 % / 1.9778 %
||T1||/||T2|| : 6.7149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.964881 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.084854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7359 %
Double Excitation Contribution (+/-): 0.3410 % / 0.9232 %
||T1||/||T2|| : 8.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.329280 |
| 2 2 | 1 1 | 27 | | 0.545846 |
| 3 3 | 1 1 | 34 | | 0.545846 |
| 6 6 | 1 1 | 55 | | 0.355641 |
| 7 7 | 1 1 | 62 | | 0.355641 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.024033 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.027692 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.024033 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.027692 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.038901 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.038901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3738 %
Double Excitation Contribution (+/-): 0.2980 % / 1.3282 %
||T1||/||T2|| : 7.7778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.930347 |
| 2 2 | 1 1 | 27 | | 0.214920 |
| 3 3 | 1 1 | 34 | | 0.214918 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.063036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025504
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1210999928 3.2952984321
2 0.7889442764 21.4682658257
3 0.9525313617 25.9196968542
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.151730246181131
@@ 2 2 -198.483885962578000
@@ 2 3 -198.320298877327104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0379 %
Double Excitation Contribution : 8.9621 %
||T1||/||T2|| : 3.1872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.948058 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.256071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.190828
Printed all double excitations greater than 0.059874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0358 %
Double Excitation Contribution : 91.9642 %
||T1||/||T2|| : 0.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.102605 |
| 1 2 | 4 1 | 18 | | -0.056737 |
| 5 6 | 1 1 | 38 | | 0.240437 |
| 5 6 | 2 1 | 39 | | -0.073609 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.916906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.056695
Printed all double excitations greater than 0.191796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0964 %
Double Excitation Contribution : 4.9036 %
||T1||/||T2|| : 4.4038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.495782 |
| 5 6 | 2 1 | 39 | | 0.834200 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.052471 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.083229 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.055967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195035
Printed all double excitations greater than 0.044288
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0819460276 2.2298648426
2 0.7270693909 19.7845645424
3 0.9094146014 24.7464301245
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.190884211348134
@@ 2 2 -198.545760848115890
@@ 2 3 -198.363415637603538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1022 %
Double Excitation Contribution (+/-): 0.1744 % / 1.7234 %
||T1||/||T2|| : 7.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.982158 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.102844 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198093
Printed all double excitations greater than 0.027552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4396 %
Double Excitation Contribution (+/-): 2.6807 % / 79.8798 %
||T1||/||T2|| : 0.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.192087 |
| 1 2 | 4 1 | 18 | | -0.105170 |
| 5 6 | 1 1 | 38 | | 0.326086 |
| 5 6 | 2 1 | 39 | | -0.093598 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.859166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.083521
Printed all double excitations greater than 0.181726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3222 %
Double Excitation Contribution (+/-): 0.2772 % / 1.4006 %
||T1||/||T2|| : 7.6552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.659276 |
| 5 6 | 2 1 | 39 | | 0.730789 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.047949 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.035635 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.029237 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | 0.026860 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.028343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025906
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1210999928 3.2952984321
2 0.7889442764 21.4682658257
3 0.9525313617 25.9196968542
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.151730246181131
@@ 3 2 -198.483885962578000
@@ 3 3 -198.320298877327104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0379 %
Double Excitation Contribution : 8.9621 %
||T1||/||T2|| : 3.1872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.948058 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.256071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.190828
Printed all double excitations greater than 0.059874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0358 %
Double Excitation Contribution : 91.9642 %
||T1||/||T2|| : 0.2956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.102605 |
| 1 3 | 4 1 | 21 | | -0.056737 |
| 5 7 | 1 1 | 41 | | 0.240437 |
| 5 7 | 2 1 | 42 | | -0.073609 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.916906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.056695
Printed all double excitations greater than 0.191796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0964 %
Double Excitation Contribution : 4.9036 %
||T1||/||T2|| : 4.4038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.495782 |
| 5 7 | 2 1 | 42 | | 0.834200 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.052471 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.083229 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.055967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195035
Printed all double excitations greater than 0.044288
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0819460276 2.2298648426
2 0.7270693909 19.7845645424
3 0.9094146014 24.7464301245
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.190884211348163
@@ 3 2 -198.545760848115890
@@ 3 3 -198.363415637603538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1022 %
Double Excitation Contribution (+/-): 0.1744 % / 1.7234 %
||T1||/||T2|| : 7.1898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.982158 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.102844 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198093
Printed all double excitations greater than 0.027552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.4396 %
Double Excitation Contribution (+/-): 2.6807 % / 79.8798 %
||T1||/||T2|| : 0.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.192087 |
| 1 3 | 4 1 | 21 | | -0.105170 |
| 5 7 | 1 1 | 41 | | 0.326086 |
| 5 7 | 2 1 | 42 | | -0.093598 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.859166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.083521
Printed all double excitations greater than 0.181726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3222 %
Double Excitation Contribution (+/-): 0.2772 % / 1.4006 %
||T1||/||T2|| : 7.6552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.659276 |
| 5 7 | 2 1 | 42 | | 0.730789 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.047949 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.035635 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.029237 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.028343 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | 0.026860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025906
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3883750975 10.5682239958
2 0.8886466466 24.1813053285
3 1.0747113362 29.2443830845
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.884455141483102
@@ 4 2 -198.384183592354560
@@ 4 3 -198.198118902776741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0616 %
Double Excitation Contribution : 99.9384 %
||T1||/||T2|| : 0.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.009713 |
| 3 2 | 1 1 | 7 | | -0.009713 |
| 6 7 | 1 1 | 31 | | 0.013409 |
| 7 6 | 1 1 | 24 | | 0.013409 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.831584 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.534496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.004964
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7905 %
Double Excitation Contribution : 99.2095 %
||T1||/||T2|| : 0.0893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.053147 |
| 3 2 | 1 1 | 7 | | -0.053147 |
| 6 7 | 1 1 | 31 | | -0.032339 |
| 7 6 | 1 1 | 24 | | -0.032339 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.512048 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.811063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.017781
Printed all double excitations greater than 0.199208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7796 %
Double Excitation Contribution : 5.2204 %
||T1||/||T2|| : 4.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.634507 |
| 3 2 | 1 1 | 7 | | -0.634507 |
| 6 7 | 1 1 | 31 | | 0.265293 |
| 7 6 | 1 1 | 24 | | -0.265293 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | 416 | -0.049762 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | 2168 | 0.049762 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.107696 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.107696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.194710
Printed all double excitations greater than 0.045696
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3805966446 10.3565615251
2 0.8083143184 21.9953514808
3 1.0394682839 28.2853708481
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.892233594394867
@@ 4 2 -198.464515920576105
@@ 4 3 -198.233361955059138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2365 %
Double Excitation Contribution (+/-): 0.0776 % / 99.6860 %
||T1||/||T2|| : 0.0487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.017107 |
| 3 2 | 1 1 | 7 | | -0.017107 |
| 6 7 | 1 1 | 31 | | -0.027384 |
| 7 6 | 1 1 | 24 | | 0.027384 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.853112 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.496044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.009726
Printed all double excitations greater than 0.199763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8132 %
Double Excitation Contribution (+/-): 0.0974 % / 98.0894 %
||T1||/||T2|| : 0.1359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.081036 |
| 3 2 | 1 1 | 7 | | -0.081036 |
| 6 7 | 1 1 | 31 | | 0.046987 |
| 7 6 | 1 1 | 24 | | -0.046987 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.471187 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.829987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.026931
Printed all double excitations greater than 0.198179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5084 %
Double Excitation Contribution (+/-): 0.2681 % / 1.2235 %
||T1||/||T2|| : 8.1266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.618134 |
| 3 2 | 1 1 | 7 | | 0.618134 |
| 6 7 | 1 1 | 31 | | 0.330194 |
| 7 6 | 1 1 | 24 | | 0.330194 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.026899 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.029957 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.026899 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.029957 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.049284 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.049284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024426
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5131584713 13.9637523239
2 0.8643032438 23.5188876422
3 0.8911947370 24.2506423934
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.759671767661644
@@ 5 2 -198.408526995144058
@@ 5 3 -198.381635502027422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3534 %
Double Excitation Contribution : 5.6466 %
||T1||/||T2|| : 4.0878
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 | | 0.918367 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.058780 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.117407 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.083244 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.083244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.194271
Printed all double excitations greater than 0.047525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1888 %
Double Excitation Contribution : 98.8112 %
||T1||/||T2|| : 0.1097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.071083 |
| 3 7 | 1 1 | 63 | | 0.071083 |
| 6 2 | 1 1 | 29 | | -0.028436 |
| 7 3 | 1 1 | 36 | | 0.028436 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.675976 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.675976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.021807
Printed all double excitations greater than 0.198808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2471 %
Double Excitation Contribution : 88.7529 %
||T1||/||T2|| : 0.3560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.316620 |
| 5 1 | 1 2 | 15 | | 0.069101 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.625229 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.625229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.067073
Printed all double excitations greater than 0.188417
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1644917227 4.4760474644
2 0.4101907977 11.1618593952
3 0.4118198324 11.2061876855
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.108338516338165
@@ 5 2 -198.862639441305049
@@ 5 3 -198.861010406559814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4896 %
Double Excitation Contribution (+/-): 0.1069 % / 0.4034 %
||T1||/||T2|| : 13.9618
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 | | 0.986903 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003676 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009352 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.010423 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.010256 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006210 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003678 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004454 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008483 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.002919 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003179 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003373 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.009450 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.012670 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.010472 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004511 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004205 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005521 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005521 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007806 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004784 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003217 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003217 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010964 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011050 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004602 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003115 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008483 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005518 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003851 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003326 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004247 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004605 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005718 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003039 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003545 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003027 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004247 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003730 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004605 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005718 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003039 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003545 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003027 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004095 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007148 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005240 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004095 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007148 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005838 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004131 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005489 |
| 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003373 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | -0.002874 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003532 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005838 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004131 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005489 |
| 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003373 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | -0.002874 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003532 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004493 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003146 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003606 |
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.002970 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.004052 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.002975 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.004984 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006791 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.004177 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005547 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003461 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004325 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.003973 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003020 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005832 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008100 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.004984 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006791 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.004177 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005547 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003461 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004325 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.003973 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.002975 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003020 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005832 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008100 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003259 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003259 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007489 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003055 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003163 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003163 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004524 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004086 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008636 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003228 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004298 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003225 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003648 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005217 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.002972 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004035 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004442 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003610 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003259 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003259 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003163 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007489 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003055 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003163 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004524 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004086 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008636 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003228 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004298 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003225 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003648 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005217 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.002972 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004035 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004442 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.002858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2941 %
Double Excitation Contribution (+/-): 0.0742 % / 99.6316 %
||T1||/||T2|| : 0.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.030934 |
| 3 7 | 1 1 | 63 | | 0.030934 |
| 6 2 | 1 1 | 29 | | 0.019212 |
| 7 3 | 1 1 | 36 | | -0.019212 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.698765 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.010846
Printed all double excitations greater than 0.199706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4360 %
Double Excitation Contribution (+/-): 0.0731 % / 99.4909 %
||T1||/||T2|| : 0.0662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.031455 |
| 3 7 | 1 1 | 63 | | -0.031455 |
| 5 1 | 1 1 | 1 | | -0.018245 |
| 5 1 | 1 2 | 15 | | -0.031844 |
| 6 2 | 1 1 | 29 | | 0.018973 |
| 7 3 | 1 1 | 36 | | 0.018973 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.698200 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.698201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.013206
Printed all double excitations greater than 0.199564
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1985808160 5.4036588796
2 0.7121375637 19.3782488569
3 0.8816318118 23.9904219627
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.074249423039475
@@ 6 2 -198.560692675265074
@@ 6 3 -198.391198427187163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1359 %
Double Excitation Contribution : 14.8641 %
||T1||/||T2|| : 2.3932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.917142 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.348691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.184538
Printed all double excitations greater than 0.077108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1737 %
Double Excitation Contribution : 85.8263 %
||T1||/||T2|| : 0.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | -0.109644 |
| 5 2 | 1 1 | 15 | | 0.347441 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.887012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.075296
Printed all double excitations greater than 0.185285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2001 %
Double Excitation Contribution : 5.7999 %
||T1||/||T2|| : 4.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.957693 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.138637 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.050666 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.052479 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.048884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194114
Printed all double excitations greater than 0.048166
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1782606696 4.8507195703
2 0.6358064552 17.3011737352
3 0.8554110191 23.2769178974
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.094569569378507
@@ 6 2 -198.637023783803556
@@ 6 3 -198.417419219916894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1203 %
Double Excitation Contribution (+/-): 0.1426 % / 2.7372 %
||T1||/||T2|| : 5.8074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.977741 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.143891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4262 %
Double Excitation Contribution (+/-): 1.8842 % / 69.6896 %
||T1||/||T2|| : 0.6302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | -0.199494 |
| 1 6 | 4 1 | 42 | | -0.109046 |
| 5 2 | 1 1 | 15 | | 0.467950 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.800557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.106632
Printed all double excitations greater than 0.169203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1838 %
Double Excitation Contribution (+/-): 0.4413 % / 1.3749 %
||T1||/||T2|| : 7.3525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.961654 |
| 5 2 | 2 1 | 16 | | 0.215265 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.066902 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.047148 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.029483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198175
Printed all double excitations greater than 0.026953
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1985808160 5.4036588796
2 0.7121375637 19.3782488569
3 0.8816318118 23.9904219627
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.074249423039504
@@ 7 2 -198.560692675265102
@@ 7 3 -198.391198427187192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1359 %
Double Excitation Contribution : 14.8641 %
||T1||/||T2|| : 2.3932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.917142 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.348691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.184538
Printed all double excitations greater than 0.077108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.1737 %
Double Excitation Contribution : 85.8263 %
||T1||/||T2|| : 0.4064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | -0.109644 |
| 5 3 | 1 1 | 18 | | 0.347441 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.887012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.075296
Printed all double excitations greater than 0.185285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2001 %
Double Excitation Contribution : 5.7999 %
||T1||/||T2|| : 4.0301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.957693 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.138637 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.050666 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.052479 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.048884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194114
Printed all double excitations greater than 0.048166
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1782606696 4.8507195703
2 0.6358064552 17.3011737352
3 0.8554110191 23.2769178974
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.094569569378535
@@ 7 2 -198.637023783803556
@@ 7 3 -198.417419219916894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1203 %
Double Excitation Contribution (+/-): 0.1426 % / 2.7372 %
||T1||/||T2|| : 5.8074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.977741 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.143891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197099
Printed all double excitations greater than 0.033940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4262 %
Double Excitation Contribution (+/-): 1.8842 % / 69.6896 %
||T1||/||T2|| : 0.6302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | -0.199494 |
| 1 7 | 4 1 | 45 | | -0.109046 |
| 5 3 | 1 1 | 18 | | 0.467950 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.800557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.106632
Printed all double excitations greater than 0.169203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1838 %
Double Excitation Contribution (+/-): 0.4413 % / 1.3749 %
||T1||/||T2|| : 7.3525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.961654 |
| 5 3 | 2 1 | 19 | | 0.215265 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.066902 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.047148 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.029483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198175
Printed all double excitations greater than 0.026953
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4079827494 11.1017753440
2 0.8643032377 23.5188874744
3 0.9939382784 27.0464363754
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.864847489624623
@@ 8 2 -198.408527001310972
@@ 8 3 -198.278891960558411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0734 %
Double Excitation Contribution : 99.9266 %
||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 7 | 1 1 | 31 | | -0.015424 |
| 3 6 | 1 1 | 24 | | 0.015424 |
| 6 3 | 1 1 | 14 | | 0.009730 |
| 7 2 | 1 1 | 7 | | -0.009730 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.699775 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.699775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.005419
Printed all double excitations greater than 0.199927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1889 %
Double Excitation Contribution : 98.8111 %
||T1||/||T2|| : 0.1097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.071085 |
| 3 6 | 1 1 | 24 | | -0.071085 |
| 6 3 | 1 1 | 14 | | -0.028438 |
| 7 2 | 1 1 | 7 | | -0.028438 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.675977 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.675976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.021807
Printed all double excitations greater than 0.198808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1074 %
Double Excitation Contribution : 4.8926 %
||T1||/||T2|| : 4.4090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.681845 |
| 3 6 | 1 1 | 24 | | -0.681822 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.101468 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.101472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044238
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4101909695 11.1618640697
2 0.7786906255 21.1892497921
3 0.9678371351 26.3361881368
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.862639269521168
@@ 8 2 -198.494139613457520
@@ 8 3 -198.304993103857157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2941 %
Double Excitation Contribution (+/-): 0.0742 % / 99.6317 %
||T1||/||T2|| : 0.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.030936 |
| 3 6 | 1 1 | 24 | | -0.030936 |
| 6 3 | 1 1 | 14 | | 0.019209 |
| 7 2 | 1 1 | 7 | | 0.019209 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.698765 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.698765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.010846
Printed all double excitations greater than 0.199706
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0680 %
Double Excitation Contribution (+/-): 0.1025 % / 97.8295 %
||T1||/||T2|| : 0.1453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.089888 |
| 3 6 | 1 1 | 24 | | -0.089888 |
| 6 3 | 1 1 | 14 | | 0.044403 |
| 7 2 | 1 1 | 7 | | -0.044403 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.672844 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.672844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.028761
Printed all double excitations greater than 0.197921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4617 %
Double Excitation Contribution (+/-): 0.3807 % / 1.1576 %
||T1||/||T2|| : 8.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.686082 |
| 3 6 | 1 1 | 24 | | 0.686082 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.049971 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.049971 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.033676 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.033676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024806
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.2728302389899113
Iter. 1: Coupled cluster CC3 energy : -199.2946628903088424
Iter. 2: Coupled cluster CC3 energy : -199.2927905910573827
Iter. 3: Coupled cluster CC3 energy : -199.2947437171620493
Iter. 4: Coupled cluster CC3 energy : -199.2949485784123169
Iter. 5: Coupled cluster CC3 energy : -199.2949030664067323
Iter. 6: Coupled cluster CC3 energy : -199.2949221608707262
Iter. 7: Coupled cluster CC3 energy : -199.2949165824376792
Iter. 8: Coupled cluster CC3 energy : -199.2949152405862208
Iter. 9: Coupled cluster CC3 energy : -199.2949157577304788
Iter. 10: Coupled cluster CC3 energy : -199.2949152389170706
Iter. 11: Coupled cluster CC3 energy : -199.2949154796459936
Iter. 12: Coupled cluster CC3 energy : -199.2949155007605100
Iter. 13: Coupled cluster CC3 energy : -199.2949155215971473
Iter. 14: Coupled cluster CC3 energy : -199.2949154804569787
Iter. 15: Coupled cluster CC3 energy : -199.2949154918107979
Iter. 16: Coupled cluster CC3 energy : -199.2949155009737012
CC3 energy converged to within 0.10D-07 is -199.294915500974
Final 2-norm of the CC vector function: 6.00812377D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7292953707
Total RSTAR energy: -199.2728302390
Total CC3 energy: -199.2949155010
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.938561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2448902370 6.6638023295
2 0.6385099404 17.3747393093
3 0.7540287845 20.5181669610
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.050025263928035
@@ 1 2 -198.656405560604242
@@ 1 3 -198.540886716451752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1460 %
Double Excitation Contribution : 99.8540 %
||T1||/||T2|| : 0.0382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.010259 |
| 3 3 | 1 1 | 34 | | -0.010259 |
| 5 5 | 1 1 | 41 | | -0.026158 |
| 6 6 | 1 1 | 55 | | 0.014534 |
| 7 7 | 1 1 | 62 | | 0.014534 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.587454 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.587454 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.363539 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.363539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.007642
Printed all double excitations greater than 0.199854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4408 %
Double Excitation Contribution : 86.5592 %
||T1||/||T2|| : 0.3941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.079834 |
| 5 5 | 1 1 | 41 | | 0.343138 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.208451 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.208451 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.647413 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.378451 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.378451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.073323
Printed all double excitations greater than 0.186074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6967 %
Double Excitation Contribution : 95.3033 %
||T1||/||T2|| : 0.2220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.090676 |
| 1 1 | 4 2 | 17 | | 0.070726 |
| 5 5 | 1 1 | 41 | | 0.169986 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.262138 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.262139 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.642257 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.390308 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.390307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.043344
Printed all double excitations greater than 0.195247
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= 0.754029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250206 6.808451
2 0.646713 17.597962
3 0.762166 20.739603
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= 0.762166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249982 6.802352
2 0.646378 17.588849
3 0.761823 20.730270
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= 0.761823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249991 6.802605
2 0.646391 17.589183
3 0.761837 20.730632
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.533078759283399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1476 %
Double Excitation Contribution : 99.8524 %
||T1||/||T2|| : 0.0384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.010438 |
| 3 3 | 1 1 | 34 | | -0.010438 |
| 5 5 | 1 1 | 41 | | -0.026116 |
| 6 6 | 1 1 | 55 | | 0.014715 |
| 7 7 | 1 1 | 62 | | 0.014715 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.586086 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.586086 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.365574 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.365574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.007683
Printed all double excitations greater than 0.199852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2618 %
Double Excitation Contribution : 85.7382 %
||T1||/||T2|| : 0.4078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.083129 |
| 5 5 | 1 1 | 41 | | 0.353377 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.199789 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.199791 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.664197 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.362236 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.362235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.075530
Printed all double excitations greater than 0.185190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2223 %
Double Excitation Contribution : 95.7777 %
||T1||/||T2|| : 0.2100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.088693 |
| 1 1 | 4 2 | 17 | | 0.068429 |
| 5 5 | 1 1 | 41 | | 0.157445 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.270616 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.270625 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | 0.621163 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.402980 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.402976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.041097
Printed all double excitations greater than 0.195732
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= 0.646391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244704 6.658730
2 0.253105 6.887332
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= 0.253105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254764 6.932477
2 0.262644 7.146899
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= 0.262644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254538 6.926327
2 0.262430 7.141076
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= 0.262430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254543 6.926462
2 0.262434 7.141204
Converged root to diff. -0.000005 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.032481061986942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0770 %
Double Excitation Contribution : 99.9230 %
||T1||/||T2|| : 0.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.009995 |
| 3 3 | 1 1 | 34 | | -0.009995 |
| 6 6 | 1 1 | 55 | | -0.014973 |
| 7 7 | 1 1 | 62 | | 0.014973 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.598260 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.598260 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.346459 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.346459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.005551
Printed all double excitations greater than 0.199923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1521 %
Double Excitation Contribution : 99.8479 %
||T1||/||T2|| : 0.0390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.010846 |
| 3 3 | 1 1 | 34 | | -0.010846 |
| 5 5 | 1 1 | 41 | | -0.026160 |
| 6 6 | 1 1 | 55 | | 0.015142 |
| 7 7 | 1 1 | 62 | | 0.015142 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.583252 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.583252 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.369725 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.369725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.007799
Printed all double excitations greater than 0.199848
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254729 6.931519
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254724 6.931402
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.040191152784189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0771 %
Double Excitation Contribution : 99.9229 %
||T1||/||T2|| : 0.0278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.010001 |
| 3 3 | 1 1 | 34 | | -0.010001 |
| 6 6 | 1 1 | 55 | | -0.014983 |
| 7 7 | 1 1 | 62 | | 0.014983 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.598245 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.598245 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.346479 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.346479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.005554
Printed all double excitations greater than 0.199923
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.038199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8440709468 22.9683388331
2 0.9834492316 26.7610148929
3 1.0280968298 27.9759378419
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.450844554199620
@@ 1 2 -198.311466269344464
@@ 1 3 -198.266818671131006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0244 %
Double Excitation Contribution (+/-): 0.2476 % / 2.7279 %
||T1||/||T2|| : 5.7103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.962142 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.104356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.034500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9158 %
Double Excitation Contribution (+/-): 0.4537 % / 1.6306 %
||T1||/||T2|| : 6.8541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.336331 |
| 2 2 | 1 1 | 27 | | 0.546562 |
| 3 3 | 1 1 | 34 | | 0.546562 |
| 6 6 | 1 1 | 55 | | 0.346626 |
| 7 7 | 1 1 | 62 | | 0.346626 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.030122 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.046574 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.030122 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.046574 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.049914 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.049914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2703 %
Double Excitation Contribution (+/-): 7.3166 % / 15.4131 %
||T1||/||T2|| : 1.8438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.832660 |
| 2 2 | 1 1 | 27 | | 0.181839 |
| 3 3 | 1 1 | 34 | | 0.181837 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.183362 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.123708 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.183361 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.123708 |
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.205124 |
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.205123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.175807
Printed all double excitations greater than 0.095351
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844081 22.968607
2 0.983440 26.760754
3 1.028288 27.981147
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.028288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844081 22.968603
2 0.983440 26.760760
3 1.028287 27.981105
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.266628790234194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0251 %
Double Excitation Contribution (+/-): 0.2474 % / 2.7275 %
||T1||/||T2|| : 5.7109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.962136 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.104357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197003
Printed all double excitations greater than 0.034496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9160 %
Double Excitation Contribution (+/-): 0.4538 % / 1.6302 %
||T1||/||T2|| : 6.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.336136 |
| 2 2 | 1 1 | 27 | | 0.546616 |
| 3 3 | 1 1 | 34 | | 0.546616 |
| 6 6 | 1 1 | 55 | | 0.346629 |
| 7 7 | 1 1 | 62 | | 0.346629 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.030125 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.046581 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.030125 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.046581 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.049913 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.049913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5361 %
Double Excitation Contribution (+/-): 6.8863 % / 14.5776 %
||T1||/||T2|| : 1.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.839267 |
| 2 2 | 1 1 | 27 | | 0.183626 |
| 3 3 | 1 1 | 34 | | 0.183627 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.177542 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.118245 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.177542 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.118244 |
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.199642 |
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.199641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.177241
Printed all double excitations greater than 0.092658
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= 0.983440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844272 22.973807
2 0.983504 26.762511
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.311411285865915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0370 %
Double Excitation Contribution (+/-): 0.2467 % / 2.7163 %
||T1||/||T2|| : 5.7227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.962155 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.104115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9343 %
Double Excitation Contribution (+/-): 0.4511 % / 1.6147 %
||T1||/||T2|| : 6.8854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.335485 |
| 2 2 | 1 1 | 27 | | 0.546772 |
| 3 3 | 1 1 | 34 | | 0.546772 |
| 6 6 | 1 1 | 55 | | 0.346807 |
| 7 7 | 1 1 | 62 | | 0.346807 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.029989 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.046217 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.029989 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.046217 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.049728 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.049728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028745
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.844272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844749 22.986776
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.844749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844748 22.986767
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.450167322301581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0681 %
Double Excitation Contribution (+/-): 0.2438 % / 2.6881 %
||T1||/||T2|| : 5.7539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.962182 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.103553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197046
Printed all double excitations greater than 0.034246
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.952531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1140182915 3.1025955369
2 0.6438913431 17.5211747277
3 0.9484917253 25.8097727562
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.180897209477280
@@ 2 2 -198.651024157830591
@@ 2 3 -198.346423775706000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6409 %
Double Excitation Contribution : 13.3591 %
||T1||/||T2|| : 2.5467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.924821 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.326457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.186162
Printed all double excitations greater than 0.073100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6130 %
Double Excitation Contribution : 90.3870 %
||T1||/||T2|| : 0.3261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.078177 |
| 5 6 | 1 1 | 38 | | 0.290936 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.913341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.062010
Printed all double excitations greater than 0.190144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5720 %
Double Excitation Contribution : 7.4280 %
||T1||/||T2|| : 3.5302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.454872 |
| 5 6 | 2 1 | 39 | | 0.841589 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.061518 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.078418 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.109582 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.069498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192429
Printed all double excitations greater than 0.054509
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= 0.948492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114033 3.102997
2 0.644033 17.525019
3 0.948497 25.809922
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.346418293764515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6458 %
Double Excitation Contribution : 13.3542 %
||T1||/||T2|| : 2.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.924847 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.326384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.186167
Printed all double excitations greater than 0.073087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6119 %
Double Excitation Contribution : 90.3881 %
||T1||/||T2|| : 0.3261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.078198 |
| 5 6 | 1 1 | 38 | | 0.290905 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.913336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.062006
Printed all double excitations greater than 0.190145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5742 %
Double Excitation Contribution : 7.4258 %
||T1||/||T2|| : 3.5308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.454858 |
| 5 6 | 2 1 | 39 | | 0.841611 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 5 8 2 1 | 12 48 | 2550 | -0.061505 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.078400 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.109561 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.069483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192431
Printed all double excitations greater than 0.054501
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= 0.644033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115128 3.132797
2 0.653810 17.791071
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= 0.653810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115093 3.131852
2 0.653521 17.783218
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= 0.653521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115095 3.131900
2 0.653528 17.783415
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.641387006645800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9758 %
Double Excitation Contribution : 13.0242 %
||T1||/||T2|| : 2.5842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.926634 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.321631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.186522
Printed all double excitations greater than 0.072178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5440 %
Double Excitation Contribution : 90.4560 %
||T1||/||T2|| : 0.3248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.079680 |
| 5 6 | 1 1 | 38 | | 0.288863 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.912825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.061787
Printed all double excitations greater than 0.190217
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116788 3.177968
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116784 3.177844
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.178131869113997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4442 %
Double Excitation Contribution : 12.5558 %
||T1||/||T2|| : 2.6390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.929163 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.314764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.187023
Printed all double excitations greater than 0.070868
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.909415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0796473405 2.1673143841
2 0.5784329384 15.7399609270
3 0.9039978989 24.5990341507
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.215268160458692
@@ 2 2 -198.716482562554773
@@ 2 3 -198.390917602119913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2631 %
Double Excitation Contribution (+/-): 0.1835 % / 2.5535 %
||T1||/||T2|| : 5.9613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.977891 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.133350 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197244
Printed all double excitations greater than 0.033087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1472 %
Double Excitation Contribution (+/-): 2.5811 % / 78.2718 %
||T1||/||T2|| : 0.4866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.142591 |
| 1 2 | 4 1 | 18 | | -0.094402 |
| 5 6 | 1 1 | 38 | | 0.393368 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.857253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.087515
Printed all double excitations greater than 0.179836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1742 %
Double Excitation Contribution (+/-): 0.3560 % / 2.4698 %
||T1||/||T2|| : 5.8641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.659711 |
| 5 6 | 2 1 | 39 | | 0.722033 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.083761 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.052947 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.035314 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.035243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033620
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= 0.903998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079658 2.167613
2 0.578630 15.745318
3 0.903992 24.598870
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.390923619178920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2643 %
Double Excitation Contribution (+/-): 0.1835 % / 2.5522 %
||T1||/||T2|| : 5.9626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.977898 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.133306 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1471 %
Double Excitation Contribution (+/-): 2.5816 % / 78.2713 %
||T1||/||T2|| : 0.4866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.142646 |
| 1 2 | 4 1 | 18 | | -0.094428 |
| 5 6 | 1 1 | 38 | | 0.393337 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.857236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.087515
Printed all double excitations greater than 0.179836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1742 %
Double Excitation Contribution (+/-): 0.3560 % / 2.4698 %
||T1||/||T2|| : 5.8641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.659712 |
| 5 6 | 2 1 | 39 | | 0.722034 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.083761 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.052947 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.035314 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.035243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033620
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= 0.578630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080514 2.190898
2 0.589325 16.036353
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= 0.589325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080495 2.190387
2 0.589003 16.027595
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= 0.589003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080496 2.190396
2 0.589013 16.027848
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.705902897322915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3349 %
Double Excitation Contribution (+/-): 0.1826 % / 2.4825 %
||T1||/||T2|| : 6.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.978285 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.131037 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1690 %
Double Excitation Contribution (+/-): 2.5978 % / 78.2333 %
||T1||/||T2|| : 0.4870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.146162 |
| 1 2 | 4 1 | 18 | | -0.095090 |
| 5 6 | 1 1 | 38 | | 0.391407 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.856015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.087565
Printed all double excitations greater than 0.179812
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.080496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081676 2.222510
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081676 2.222504
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.213239971221128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4220 %
Double Excitation Contribution (+/-): 0.1816 % / 2.3964 %
||T1||/||T2|| : 6.1473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.978764 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.128169 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.033982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.032112
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.952531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1140182915 3.1025955369
2 0.6438913431 17.5211747277
3 0.9484917253 25.8097727562
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.180897209477280
@@ 3 2 -198.651024157830591
@@ 3 3 -198.346423775706000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6409 %
Double Excitation Contribution : 13.3591 %
||T1||/||T2|| : 2.5467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.924821 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.326457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.186162
Printed all double excitations greater than 0.073100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6130 %
Double Excitation Contribution : 90.3870 %
||T1||/||T2|| : 0.3261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.078177 |
| 5 7 | 1 1 | 41 | | 0.290936 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.913341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.062010
Printed all double excitations greater than 0.190144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5720 %
Double Excitation Contribution : 7.4280 %
||T1||/||T2|| : 3.5302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.454872 |
| 5 7 | 2 1 | 42 | | 0.841589 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.078418 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.061518 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.109582 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.069498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192429
Printed all double excitations greater than 0.054509
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= 0.948492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114033 3.102997
2 0.644033 17.525019
3 0.948497 25.809922
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.346418293764515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6458 %
Double Excitation Contribution : 13.3542 %
||T1||/||T2|| : 2.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.924847 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.326384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.186167
Printed all double excitations greater than 0.073087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6119 %
Double Excitation Contribution : 90.3881 %
||T1||/||T2|| : 0.3261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.078198 |
| 5 7 | 1 1 | 41 | | 0.290905 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.913336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.062006
Printed all double excitations greater than 0.190145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5742 %
Double Excitation Contribution : 7.4258 %
||T1||/||T2|| : 3.5308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.454858 |
| 5 7 | 2 1 | 42 | | 0.841611 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.078400 |
| 5 5 7 5 | 7 11 1 1 | 47 51 | 2747 | -0.061505 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.109561 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.069483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192431
Printed all double excitations greater than 0.054501
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= 0.644033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115128 3.132797
2 0.653810 17.791071
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= 0.653810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115093 3.131852
2 0.653521 17.783218
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= 0.653521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115095 3.131900
2 0.653528 17.783415
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.641387006645800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9758 %
Double Excitation Contribution : 13.0242 %
||T1||/||T2|| : 2.5842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.926634 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.321631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.186522
Printed all double excitations greater than 0.072178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5440 %
Double Excitation Contribution : 90.4560 %
||T1||/||T2|| : 0.3248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.079680 |
| 5 7 | 1 1 | 41 | | 0.288863 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.912825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.061787
Printed all double excitations greater than 0.190217
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.115095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116788 3.177968
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116784 3.177844
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.178131869113997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4442 %
Double Excitation Contribution : 12.5558 %
||T1||/||T2|| : 2.6390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.929163 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.314764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.187023
Printed all double excitations greater than 0.070868
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.909415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0796473405 2.1673143841
2 0.5784329384 15.7399609270
3 0.9039978989 24.5990341507
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.215268160458692
@@ 3 2 -198.716482562554773
@@ 3 3 -198.390917602119913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2631 %
Double Excitation Contribution (+/-): 0.1835 % / 2.5535 %
||T1||/||T2|| : 5.9613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.977891 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.133350 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197244
Printed all double excitations greater than 0.033087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1472 %
Double Excitation Contribution (+/-): 2.5811 % / 78.2718 %
||T1||/||T2|| : 0.4866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.142591 |
| 1 3 | 4 1 | 21 | | -0.094402 |
| 5 7 | 1 1 | 41 | | 0.393368 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.857253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.087515
Printed all double excitations greater than 0.179836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1742 %
Double Excitation Contribution (+/-): 0.3560 % / 2.4698 %
||T1||/||T2|| : 5.8641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.659711 |
| 5 7 | 2 1 | 42 | | 0.722033 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.083761 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.052947 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.035314 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.035243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033620
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= 0.903998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079658 2.167613
2 0.578630 15.745318
3 0.903992 24.598870
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.390923619178920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2643 %
Double Excitation Contribution (+/-): 0.1835 % / 2.5522 %
||T1||/||T2|| : 5.9626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.977898 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.133306 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1471 %
Double Excitation Contribution (+/-): 2.5816 % / 78.2713 %
||T1||/||T2|| : 0.4866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.142646 |
| 1 3 | 4 1 | 21 | | -0.094428 |
| 5 7 | 1 1 | 41 | | 0.393337 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.857236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.087515
Printed all double excitations greater than 0.179836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1742 %
Double Excitation Contribution (+/-): 0.3560 % / 2.4698 %
||T1||/||T2|| : 5.8641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.659712 |
| 5 7 | 2 1 | 42 | | 0.722034 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.083761 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.052947 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.035314 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.035243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197154
Printed all double excitations greater than 0.033620
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= 0.578630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080514 2.190898
2 0.589325 16.036353
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= 0.589325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080495 2.190387
2 0.589003 16.027595
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= 0.589003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.080496 2.190396
2 0.589013 16.027848
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.705902897322915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3349 %
Double Excitation Contribution (+/-): 0.1826 % / 2.4825 %
||T1||/||T2|| : 6.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.978285 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.131037 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1690 %
Double Excitation Contribution (+/-): 2.5978 % / 78.2333 %
||T1||/||T2|| : 0.4870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.146162 |
| 1 3 | 4 1 | 21 | | -0.095090 |
| 5 7 | 1 1 | 41 | | 0.391407 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.856015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.087565
Printed all double excitations greater than 0.179812
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.080496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081676 2.222510
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081676 2.222504
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.213239971221128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4220 %
Double Excitation Contribution (+/-): 0.1816 % / 2.3964 %
||T1||/||T2|| : 6.1473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.978764 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.128169 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.033982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.032112
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.074711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2313883305 6.2963967637
2 0.6247387795 17.0000069604
3 1.0384016404 28.2563460020
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.063527170444303
@@ 4 2 -198.670176721452322
@@ 4 3 -198.256513860544061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0353 %
Double Excitation Contribution : 99.9647 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.006572 |
| 3 2 | 1 1 | 7 | | -0.006572 |
| 6 7 | 1 1 | 31 | | 0.010103 |
| 7 6 | 1 1 | 24 | | 0.010103 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.866957 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.475256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.003756
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0943 %
Double Excitation Contribution : 99.9057 %
||T1||/||T2|| : 0.0307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.018366 |
| 3 2 | 1 1 | 7 | | -0.018366 |
| 6 7 | 1 1 | 31 | | -0.009180 |
| 7 6 | 1 1 | 24 | | -0.009180 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.470276 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.861296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.006142
Printed all double excitations greater than 0.199906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4679 %
Double Excitation Contribution : 99.5321 %
||T1||/||T2|| : 0.0686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.043415 |
| 3 2 | 1 1 | 7 | | 0.043415 |
| 6 7 | 1 1 | 31 | | -0.020809 |
| 7 6 | 1 1 | 24 | | 0.020809 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.470369 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.470369 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.499828 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.499828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.013681
Printed all double excitations greater than 0.199532
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.038402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232639 6.330429
2 0.627823 17.083943
3 1.039504 28.286346
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.039504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232601 6.329404
2 0.627731 17.081422
3 1.039471 28.285448
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.255444370668300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0355 %
Double Excitation Contribution : 99.9645 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.006597 |
| 3 2 | 1 1 | 7 | | -0.006597 |
| 6 7 | 1 1 | 31 | | 0.010140 |
| 7 6 | 1 1 | 24 | | 0.010140 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.866224 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.476545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.003767
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0966 %
Double Excitation Contribution : 99.9034 %
||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 | 14 | | -0.018593 |
| 3 2 | 1 1 | 7 | | -0.018593 |
| 6 7 | 1 1 | 31 | | -0.009345 |
| 7 6 | 1 1 | 24 | | -0.009345 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.471359 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.860414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.006217
Printed all double excitations greater than 0.199903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5041 %
Double Excitation Contribution : 99.4959 %
||T1||/||T2|| : 0.0712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.045085 |
| 3 2 | 1 1 | 7 | | 0.045085 |
| 6 7 | 1 1 | 31 | | -0.021586 |
| 7 6 | 1 1 | 24 | | 0.021586 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | -0.470532 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | 0.470532 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | -0.499474 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | 0.499474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.014200
Printed all double excitations greater than 0.199495
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= 0.627731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245222 6.672822
2 0.657430 17.889591
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= 0.657430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244395 6.650337
2 0.655563 17.838784
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= 0.655563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244448 6.651761
2 0.655682 17.842007
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= 0.655682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244444 6.651670
2 0.655674 17.841802
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.639241326032618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0376 %
Double Excitation Contribution : 99.9624 %
||T1||/||T2|| : 0.0194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.006907 |
| 3 2 | 1 1 | 7 | | -0.006907 |
| 6 7 | 1 1 | 31 | | 0.010452 |
| 7 6 | 1 1 | 24 | | 0.010452 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.859820 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.487591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.003879
Printed all double excitations greater than 0.199962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1204 %
Double Excitation Contribution : 99.8796 %
||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 3 | 1 1 | 14 | | -0.020752 |
| 3 2 | 1 1 | 7 | | -0.020752 |
| 6 7 | 1 1 | 31 | | -0.010917 |
| 7 6 | 1 1 | 24 | | -0.010917 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.480514 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.852644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.006941
Printed all double excitations greater than 0.199880
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254966 6.937979
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254719 6.931254
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254725 6.931413
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.040190761766439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0394 %
Double Excitation Contribution : 99.9606 %
||T1||/||T2|| : 0.0198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.007147 |
| 3 2 | 1 1 | 7 | | -0.007147 |
| 6 7 | 1 1 | 31 | | 0.010705 |
| 7 6 | 1 1 | 24 | | 0.010705 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.855172 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.495403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.003969
Printed all double excitations greater than 0.199961
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.039468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2183858162 5.9425803505
2 0.5467406156 14.8775689536
3 1.0275974252 27.9623483500
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.076529684778905
@@ 4 2 -198.748174885398640
@@ 4 3 -198.267318075783606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1336 %
Double Excitation Contribution (+/-): 0.0774 % / 99.7890 %
||T1||/||T2|| : 0.0366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.011198 |
| 3 2 | 1 1 | 7 | | -0.011198 |
| 6 7 | 1 1 | 31 | | -0.020395 |
| 6 7 | 5 1 | 35 | | 0.007386 |
| 7 6 | 1 1 | 24 | | 0.020395 |
| 7 6 | 5 1 | 28 | | -0.007386 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.903078 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.399554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.007309
Printed all double excitations greater than 0.199866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2902 %
Double Excitation Contribution (+/-): 0.0887 % / 99.6211 %
||T1||/||T2|| : 0.0540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.033166 |
| 3 2 | 1 1 | 7 | | -0.033166 |
| 6 7 | 1 1 | 31 | | 0.013026 |
| 7 6 | 1 1 | 24 | | -0.013026 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.394244 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.897998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.010775
Printed all double excitations greater than 0.199710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8974 %
Double Excitation Contribution (+/-): 31.6540 % / 67.4486 %
||T1||/||T2|| : 0.0952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.065383 |
| 3 2 | 1 1 | 7 | | -0.065384 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.390343 |
| 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.341607 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.390343 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.341607 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.395146 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.395146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.018946
Printed all double excitations greater than 0.199101
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.027597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218845 5.955078
2 0.547734 14.904596
3 1.027969 27.972466
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.027969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218831 5.954689
2 0.547703 14.903754
3 1.027958 27.972152
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.266957783389955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1339 %
Double Excitation Contribution (+/-): 0.0774 % / 99.7887 %
||T1||/||T2|| : 0.0366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.011214 |
| 3 2 | 1 1 | 7 | | -0.011214 |
| 6 7 | 1 1 | 31 | | -0.020426 |
| 6 7 | 5 1 | 35 | | 0.007385 |
| 7 6 | 1 1 | 24 | | 0.020426 |
| 7 6 | 5 1 | 28 | | -0.007385 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.902747 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.400279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.007319
Printed all double excitations greater than 0.199866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2924 %
Double Excitation Contribution (+/-): 0.0887 % / 99.6189 %
||T1||/||T2|| : 0.0542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.033288 |
| 3 2 | 1 1 | 7 | | -0.033288 |
| 6 7 | 1 1 | 31 | | 0.013124 |
| 7 6 | 1 1 | 24 | | -0.013124 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.394900 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.897614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.010815
Printed all double excitations greater than 0.199707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9343 %
Double Excitation Contribution (+/-): 31.6095 % / 67.4562 %
||T1||/||T2|| : 0.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.066685 |
| 3 2 | 1 1 | 7 | | -0.066684 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.390063 |
| 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.341914 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.390063 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.341914 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.395246 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.395246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.019332
Printed all double excitations greater than 0.199064
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= 0.547703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234892 6.391740
2 0.581487 15.823070
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= 0.581487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233897 6.364649
2 0.579452 15.767703
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= 0.579452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233957 6.366289
2 0.579576 15.771065
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= 0.579576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233953 6.366189
2 0.579569 15.770861
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.715346999974855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1440 %
Double Excitation Contribution (+/-): 0.0765 % / 99.7795 %
||T1||/||T2|| : 0.0380
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 | 14 | | 0.011914 |
| 3 2 | 1 1 | 7 | | -0.011914 |
| 6 7 | 1 1 | 31 | | -0.021231 |
| 7 6 | 1 1 | 24 | | 0.021231 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.892462 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.421960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.007588
Printed all double excitations greater than 0.199856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3700 %
Double Excitation Contribution (+/-): 0.0885 % / 99.5416 %
||T1||/||T2|| : 0.0609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.037312 |
| 3 2 | 1 1 | 7 | | -0.037312 |
| 6 7 | 1 1 | 31 | | 0.016321 |
| 7 6 | 1 1 | 24 | | -0.016321 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.414312 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.885605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.012165
Printed all double excitations greater than 0.199630
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243405 6.623388
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243166 6.616893
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243172 6.617058
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.051743089132827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1500 %
Double Excitation Contribution (+/-): 0.0760 % / 99.7739 %
||T1||/||T2|| : 0.0388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.012318 |
| 3 2 | 1 1 | 7 | | -0.012318 |
| 6 7 | 1 1 | 31 | | -0.021700 |
| 7 6 | 1 1 | 24 | | 0.021700 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.887100 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.432753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.007746
Printed all double excitations greater than 0.199850
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.891195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4895718266 13.3219270719
2 0.6074163596 16.5286399353
3 0.6771343506 18.4257629763
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.805343674378491
@@ 5 2 -198.687499141415884
@@ 5 3 -198.617781150359434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1838 %
Double Excitation Contribution : 8.8162 %
||T1||/||T2|| : 3.2160
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 | | 0.916401 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.117070 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.151578 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.151578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.190980
Printed all double excitations greater than 0.059384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1036 %
Double Excitation Contribution : 99.8964 %
||T1||/||T2|| : 0.0322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.018198 |
| 3 7 | 1 1 | 63 | | 0.018198 |
| 6 2 | 1 1 | 29 | | -0.011628 |
| 7 3 | 1 1 | 36 | | 0.011628 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.692445 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.692445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.006437
Printed all double excitations greater than 0.199896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0713 %
Double Excitation Contribution : 93.9287 %
||T1||/||T2|| : 0.2542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.157293 |
| 5 1 | 1 2 | 15 | | 0.185508 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.658409 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.658409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.049280
Printed all double excitations greater than 0.193834
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= 0.677134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492811 13.410076
2 0.623061 16.954354
3 0.690473 18.788718
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= 0.690473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492626 13.405033
2 0.622154 16.929676
3 0.689699 18.767655
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= 0.689699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492636 13.405309
2 0.622207 16.931121
3 0.689744 18.768886
Converged root to diff. -0.000045 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.605171601622260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5398 %
Double Excitation Contribution : 8.4602 %
||T1||/||T2|| : 3.2894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.917118 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.118416 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.144714 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.144714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.191353
Printed all double excitations greater than 0.058173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1173 %
Double Excitation Contribution : 99.8827 %
||T1||/||T2|| : 0.0343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.019600 |
| 3 7 | 1 1 | 63 | | 0.019600 |
| 6 2 | 1 1 | 29 | | -0.012237 |
| 7 3 | 1 1 | 36 | | 0.012237 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.691569 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.691569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.006850
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7361 %
Double Excitation Contribution : 94.2639 %
||T1||/||T2|| : 0.2467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.161229 |
| 5 1 | 1 2 | 15 | | 0.173029 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.658956 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.658956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.047900
Printed all double excitations greater than 0.194179
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= 0.622207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493551 13.430204
2 0.626711 17.053683
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= 0.626711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493492 13.428595
2 0.626417 17.045681
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= 0.626417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.493495 13.428694
2 0.626437 17.046207
Converged root to diff. -0.000019 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.668478900052946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6373 %
Double Excitation Contribution : 8.3627 %
||T1||/||T2|| : 3.3103
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 | | 0.917301 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.118768 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.142785 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.142785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.191455
Printed all double excitations greater than 0.057837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1214 %
Double Excitation Contribution : 99.8786 %
||T1||/||T2|| : 0.0349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.019999 |
| 3 7 | 1 1 | 63 | | 0.019999 |
| 6 2 | 1 1 | 29 | | -0.012420 |
| 7 3 | 1 1 | 36 | | 0.012420 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.691310 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.691310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.006969
Printed all double excitations greater than 0.199879
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495163 13.474069
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495144 13.473561
Converged root to diff. 0.000019 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.799771238896824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8059 %
Double Excitation Contribution : 8.1941 %
||T1||/||T2|| : 3.3472
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 | | 0.917551 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.119390 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.139370 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.139370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.191631
Printed all double excitations greater than 0.057251
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.411820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1723888659 4.6909396643
2 0.2787879071 7.5862048533
3 0.2807684745 7.6400988344
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.122526635043471
@@ 5 2 -199.016127593868760
@@ 5 3 -199.014147026445073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4247 %
Double Excitation Contribution (+/-): 0.1125 % / 0.4628 %
||T1||/||T2|| : 13.1457
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 | | 0.986863 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003704 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010045 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.011211 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.010757 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006429 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003833 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004545 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008768 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003085 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003257 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003303 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.010369 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013168 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.011528 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004816 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004261 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005903 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005903 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.008250 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005016 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003366 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003366 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011670 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011414 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004778 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003151 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008768 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005876 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004064 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003477 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004524 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004930 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006108 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003221 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003713 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003072 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004524 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003900 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004930 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006108 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003221 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003713 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003072 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004140 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007394 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005180 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004140 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007394 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005847 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004259 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005482 |
| 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003247 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003426 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005847 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004259 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005482 |
| 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003247 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003426 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004480 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003098 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003530 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.004074 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005217 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006920 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.004245 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005524 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003446 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004223 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004101 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003065 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.006208 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008567 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005217 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006920 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.004245 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005524 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003446 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004223 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004101 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003065 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.006208 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008567 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003315 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003315 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008259 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003059 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003221 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003221 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004812 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004247 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009584 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003240 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004584 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003262 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003750 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.012482 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004020 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004365 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004637 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003690 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003315 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003315 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003221 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008259 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003059 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003221 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004812 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004247 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009584 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003240 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004584 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003262 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003750 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.012482 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004020 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004365 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004637 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.003034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1795 %
Double Excitation Contribution (+/-): 0.0732 % / 99.7472 %
||T1||/||T2|| : 0.0424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.022895 |
| 3 7 | 1 1 | 63 | | 0.022895 |
| 6 2 | 1 1 | 29 | | 0.015620 |
| 7 3 | 1 1 | 36 | | -0.015620 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.698692 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.008474
Printed all double excitations greater than 0.199820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6668 %
Double Excitation Contribution (+/-): 0.0725 % / 99.2607 %
||T1||/||T2|| : 0.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.022536 |
| 3 7 | 1 1 | 63 | | -0.022536 |
| 5 1 | 1 2 | 15 | | -0.068352 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696931 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.696931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.016332
Printed all double excitations greater than 0.199332
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172573 4.695957
2 0.281657 7.664287
3 0.283626 7.717849
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= 0.283626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172570 4.695873
2 0.281598 7.662668
3 0.283565 7.716199
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.011350389566644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4271 %
Double Excitation Contribution (+/-): 0.1124 % / 0.4605 %
||T1||/||T2|| : 13.1741
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 | | 0.986869 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003703 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010028 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.011190 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.010748 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006425 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003830 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004544 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008765 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003081 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003256 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003306 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.010350 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013156 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.011499 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004804 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004260 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005892 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005892 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.008244 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005011 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003362 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003362 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011652 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011407 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004775 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003151 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008765 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005866 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004059 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003474 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004512 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004921 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006096 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003216 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003709 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003071 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004512 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003896 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004921 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006096 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003216 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003709 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003071 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004141 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007388 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005181 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004141 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007388 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005851 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004254 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005484 |
| 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003252 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003430 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005851 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004254 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005484 |
| 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003252 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003430 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004481 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003099 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003533 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.004075 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005208 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006919 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.004242 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005528 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003446 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004227 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004099 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003064 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.006201 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008556 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005208 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006919 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.004242 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005528 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003446 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004227 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004099 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003064 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.006201 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008556 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003314 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003314 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008246 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003059 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003221 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003221 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004805 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004243 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009568 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003240 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004575 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003261 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003748 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.012169 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003975 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004352 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004634 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003689 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003314 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003314 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003221 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008246 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003059 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003221 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004805 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004243 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009568 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003240 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004575 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003261 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003748 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.012169 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003975 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004352 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004634 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.003028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1821 %
Double Excitation Contribution (+/-): 0.0730 % / 99.7448 %
||T1||/||T2|| : 0.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.023103 |
| 3 7 | 1 1 | 63 | | 0.023103 |
| 6 2 | 1 1 | 29 | | 0.015725 |
| 7 3 | 1 1 | 36 | | -0.015725 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.698670 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.008535
Printed all double excitations greater than 0.199818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6490 %
Double Excitation Contribution (+/-): 0.0723 % / 99.2787 %
||T1||/||T2|| : 0.0808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.022780 |
| 3 7 | 1 1 | 63 | | -0.022780 |
| 5 1 | 1 2 | 15 | | -0.066827 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.696980 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.696980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.016112
Printed all double excitations greater than 0.199350
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= 0.281598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172572 4.695931
2 0.281641 7.663845
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.013274353642828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4271 %
Double Excitation Contribution (+/-): 0.1124 % / 0.4605 %
||T1||/||T2|| : 13.1741
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 | | 0.986869 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003703 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010028 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.011190 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.010748 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006425 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003830 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004544 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008765 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003081 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003256 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003306 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.010350 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013156 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.011499 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004804 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004260 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005892 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005892 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.008244 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005011 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003362 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003362 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011652 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011407 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004775 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003151 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008765 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005866 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004059 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003474 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004512 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004921 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006096 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003216 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003709 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003071 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004512 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003896 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004921 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006096 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003216 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003709 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003071 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004141 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007388 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005181 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004141 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007388 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005851 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004254 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005484 |
| 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003252 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003430 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005851 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004254 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005484 |
| 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003252 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003430 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004481 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003099 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003533 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.004075 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005208 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006919 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.004242 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005528 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003446 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004227 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004099 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003064 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.006201 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008556 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005208 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006919 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.004242 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005528 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003446 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004227 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004099 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003064 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.006201 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008556 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003314 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003314 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008246 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003059 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003221 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003221 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004805 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004243 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009568 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003240 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004575 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003261 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003748 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.012169 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003975 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004352 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004634 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003689 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003314 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003314 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003221 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008246 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003059 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003221 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004805 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004243 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009568 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003240 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004575 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003261 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003748 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.012169 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003975 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004352 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004634 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.003028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1821 %
Double Excitation Contribution (+/-): 0.0730 % / 99.7448 %
||T1||/||T2|| : 0.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.023103 |
| 3 7 | 1 1 | 63 | | 0.023103 |
| 6 2 | 1 1 | 29 | | 0.015725 |
| 7 3 | 1 1 | 36 | | -0.015725 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.698670 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.008535
Printed all double excitations greater than 0.199818
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172715 4.699827
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172715 4.699823
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.122200170714621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4282 %
Double Excitation Contribution (+/-): 0.1122 % / 0.4595 %
||T1||/||T2|| : 13.1868
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 | | 0.986869 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003703 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010013 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.011174 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.010741 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | -0.006422 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003827 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004543 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008759 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003078 |
| 5 1 1 1 | 2 2 2 1 | 16 2 | (-) 85 | -0.003255 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003308 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.010335 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013145 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.011469 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004796 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.004261 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005884 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005884 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.008237 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005007 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003359 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003359 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011639 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011402 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004773 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003150 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008759 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.005857 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004056 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003472 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004501 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004913 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006088 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003213 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003706 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003071 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004501 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003893 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004913 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006088 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003213 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003706 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003071 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004140 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007386 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005183 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004140 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007386 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005850 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004250 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.005485 |
| 2 2 6 2 | 3 2 1 1 | 58 28 | (-) 1921 | -0.003256 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003433 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005850 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004250 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.005485 |
| 1 3 5 3 | 9 2 1 1 | 51 35 | (-) 2397 | -0.003256 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003433 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004483 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | 0.003100 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003536 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.004077 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005200 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.006918 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.004239 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.005531 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003445 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004230 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004097 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.003063 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.006194 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.008550 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005200 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.006918 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.004239 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.005531 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003445 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004230 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004097 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.003063 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.006194 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.008550 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003314 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003314 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008228 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003059 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003220 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003220 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004801 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004241 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009546 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003240 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004569 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003261 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003747 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.012108 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003955 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.004343 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004631 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003687 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003314 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003314 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003220 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008228 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003059 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003220 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004801 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004241 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009546 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003240 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004569 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003261 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003747 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.012108 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003955 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.004343 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004631 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.003025
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.881632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1793597162 4.8806261491
2 0.5778549918 15.7242342001
3 0.8788302364 23.9141872183
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.115555784782856
@@ 6 2 -198.717060509151338
@@ 6 3 -198.416085264564344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7757 %
Double Excitation Contribution : 25.2243 %
||T1||/||T2|| : 1.7218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.859341 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.471275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.172946
Printed all double excitations greater than 0.100448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4838 %
Double Excitation Contribution : 79.5162 %
||T1||/||T2|| : 0.5075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.437502 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.855032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.090518
Printed all double excitations greater than 0.178344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6708 %
Double Excitation Contribution : 8.3292 %
||T1||/||T2|| : 3.3175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.946097 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.175620 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.068688 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060624 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.057738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191490
Printed all double excitations greater than 0.057721
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= 0.878830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179378 4.881121
2 0.577945 15.726697
3 0.878830 23.914190
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.416085173586197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7841 %
Double Excitation Contribution : 25.2159 %
||T1||/||T2|| : 1.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.859389 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.471183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.172956
Printed all double excitations greater than 0.100431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4799 %
Double Excitation Contribution : 79.5201 %
||T1||/||T2|| : 0.5075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.437458 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.855056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.090509
Printed all double excitations greater than 0.178348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6729 %
Double Excitation Contribution : 8.3271 %
||T1||/||T2|| : 3.3180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.946110 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.175589 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.068668 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060615 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.057741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191492
Printed all double excitations greater than 0.057713
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= 0.577945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181229 4.931489
2 0.586758 15.966504
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= 0.586758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181176 4.930062
2 0.586521 15.960053
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= 0.586521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181178 4.930099
2 0.586528 15.960230
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.708387822671853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6110 %
Double Excitation Contribution : 24.3890 %
||T1||/||T2|| : 1.7607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.864172 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.462535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.173909
Printed all double excitations greater than 0.098771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0970 %
Double Excitation Contribution : 79.9030 %
||T1||/||T2|| : 0.5015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.432588 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.856572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.089659
Printed all double excitations greater than 0.178777
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183346 4.989099
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183336 4.988815
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.111579911038064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5247 %
Double Excitation Contribution : 23.4753 %
||T1||/||T2|| : 1.8055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.869423 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.452794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.174957
Printed all double excitations greater than 0.096903
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.855411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1678280464 4.5668334527
2 0.4921041968 13.3908363701
3 0.8528403603 23.2069667125
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.127087454539861
@@ 6 2 -198.802811304186719
@@ 6 3 -198.442075140723006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5741 %
Double Excitation Contribution (+/-): 0.1348 % / 5.2911 %
||T1||/||T2|| : 4.1750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.964798 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.212669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.046587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5938 %
Double Excitation Contribution (+/-): 1.7303 % / 59.6759 %
||T1||/||T2|| : 0.7928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | -0.144180 |
| 5 2 | 1 1 | 15 | | 0.589479 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.743258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.124248
Printed all double excitations greater than 0.156724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3754 %
Double Excitation Contribution (+/-): 0.6136 % / 2.0109 %
||T1||/||T2|| : 6.0911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.958103 |
| 5 2 | 2 1 | 16 | | 0.213545 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.083273 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.032842 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.057667 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.043212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032401
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= 0.852840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167834 4.566998
2 0.492191 13.393195
3 0.852828 23.206637
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.442087275500768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5762 %
Double Excitation Contribution (+/-): 0.1348 % / 5.2889 %
||T1||/||T2|| : 4.1758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.964809 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.212618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194501
Printed all double excitations greater than 0.046578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5911 %
Double Excitation Contribution (+/-): 1.7304 % / 59.6785 %
||T1||/||T2|| : 0.7927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | -0.144181 |
| 5 2 | 1 1 | 15 | | 0.589456 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.743275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.124243
Printed all double excitations greater than 0.156728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3754 %
Double Excitation Contribution (+/-): 0.6136 % / 2.0109 %
||T1||/||T2|| : 6.0911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.958103 |
| 5 2 | 2 1 | 16 | | 0.213545 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.083273 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.032842 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.057667 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.043212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032401
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= 0.492191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169384 4.609162
2 0.503545 13.702155
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= 0.503545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169340 4.607966
2 0.503221 13.693346
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= 0.503221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169340 4.607985
2 0.503230 13.693590
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.791685304059968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8590 %
Double Excitation Contribution (+/-): 0.1352 % / 5.0058 %
||T1||/||T2|| : 4.2955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.966301 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.206083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194791
Printed all double excitations greater than 0.045347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9511 %
Double Excitation Contribution (+/-): 1.7469 % / 60.3019 %
||T1||/||T2|| : 0.7821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | -0.148382 |
| 5 2 | 1 1 | 15 | | 0.582490 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.746530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.123209
Printed all double excitations greater than 0.157542
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170601 4.642290
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170601 4.642298
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 -199.124314169511479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0676 %
Double Excitation Contribution (+/-): 0.1356 % / 4.7968 %
||T1||/||T2|| : 4.3902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.967398 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.201130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044418
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.881632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1793597162 4.8806261491
2 0.5778549918 15.7242342001
3 0.8788302364 23.9141872183
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.115555784782856
@@ 7 2 -198.717060509151366
@@ 7 3 -198.416085264564344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7757 %
Double Excitation Contribution : 25.2243 %
||T1||/||T2|| : 1.7218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.859341 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.471275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.172946
Printed all double excitations greater than 0.100448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4838 %
Double Excitation Contribution : 79.5162 %
||T1||/||T2|| : 0.5075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.437502 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.855032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.090518
Printed all double excitations greater than 0.178344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6708 %
Double Excitation Contribution : 8.3292 %
||T1||/||T2|| : 3.3175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.946097 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.175620 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.068688 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060624 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.057738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191490
Printed all double excitations greater than 0.057721
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= 0.878830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179378 4.881121
2 0.577945 15.726697
3 0.878830 23.914190
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.416085173586197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7841 %
Double Excitation Contribution : 25.2159 %
||T1||/||T2|| : 1.7221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.859389 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.471183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.172956
Printed all double excitations greater than 0.100431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4799 %
Double Excitation Contribution : 79.5201 %
||T1||/||T2|| : 0.5075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.437458 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.855056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.090509
Printed all double excitations greater than 0.178348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6729 %
Double Excitation Contribution : 8.3271 %
||T1||/||T2|| : 3.3180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.946110 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.175589 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.068668 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060615 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.057741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191492
Printed all double excitations greater than 0.057713
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= 0.577945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181229 4.931489
2 0.586758 15.966504
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= 0.586758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181176 4.930062
2 0.586521 15.960053
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= 0.586521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181178 4.930099
2 0.586528 15.960230
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.708387822671853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6110 %
Double Excitation Contribution : 24.3890 %
||T1||/||T2|| : 1.7607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.864172 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.462535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.173909
Printed all double excitations greater than 0.098771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0970 %
Double Excitation Contribution : 79.9030 %
||T1||/||T2|| : 0.5015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.432588 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.856572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.089659
Printed all double excitations greater than 0.178777
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183346 4.989099
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183336 4.988815
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.111579911038064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5247 %
Double Excitation Contribution : 23.4753 %
||T1||/||T2|| : 1.8055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.869423 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.452794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.174957
Printed all double excitations greater than 0.096903
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.855411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1678280464 4.5668334527
2 0.4921041968 13.3908363701
3 0.8528403603 23.2069667125
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.127087454539861
@@ 7 2 -198.802811304186719
@@ 7 3 -198.442075140723006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5741 %
Double Excitation Contribution (+/-): 0.1348 % / 5.2911 %
||T1||/||T2|| : 4.1750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.964798 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.212669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.046587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5938 %
Double Excitation Contribution (+/-): 1.7303 % / 59.6759 %
||T1||/||T2|| : 0.7928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | -0.144180 |
| 5 3 | 1 1 | 18 | | 0.589479 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.743258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.124248
Printed all double excitations greater than 0.156724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3754 %
Double Excitation Contribution (+/-): 0.6136 % / 2.0109 %
||T1||/||T2|| : 6.0911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.958103 |
| 5 3 | 2 1 | 19 | | 0.213545 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.083273 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.032842 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.057667 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.043212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032401
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= 0.852840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167834 4.566998
2 0.492191 13.393195
3 0.852828 23.206637
Converged root to diff. 0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.442087275500768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5762 %
Double Excitation Contribution (+/-): 0.1348 % / 5.2889 %
||T1||/||T2|| : 4.1758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.964809 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.212618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194501
Printed all double excitations greater than 0.046578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.5911 %
Double Excitation Contribution (+/-): 1.7304 % / 59.6785 %
||T1||/||T2|| : 0.7927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | -0.144181 |
| 5 3 | 1 1 | 18 | | 0.589456 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.743275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.124243
Printed all double excitations greater than 0.156728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3754 %
Double Excitation Contribution (+/-): 0.6136 % / 2.0109 %
||T1||/||T2|| : 6.0911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.958103 |
| 5 3 | 2 1 | 19 | | 0.213545 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.083273 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.032842 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.057667 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.043212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.032401
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= 0.492191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169384 4.609162
2 0.503545 13.702155
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= 0.503545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169340 4.607966
2 0.503221 13.693346
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= 0.503221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169340 4.607985
2 0.503230 13.693590
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.791685304059968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8590 %
Double Excitation Contribution (+/-): 0.1352 % / 5.0058 %
||T1||/||T2|| : 4.2955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.966301 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.206083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194791
Printed all double excitations greater than 0.045347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9511 %
Double Excitation Contribution (+/-): 1.7469 % / 60.3019 %
||T1||/||T2|| : 0.7821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | -0.148382 |
| 5 3 | 1 1 | 18 | | 0.582490 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.746530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.123209
Printed all double excitations greater than 0.157542
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170601 4.642290
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170601 4.642298
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 -199.124314169511479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0676 %
Double Excitation Contribution (+/-): 0.1356 % / 4.7968 %
||T1||/||T2|| : 4.3902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.967398 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.201130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044418
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.993938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2615877007 7.1181634287
2 0.5989720064 16.2988573961
3 0.9915124995 26.9804275731
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.033327800259570
@@ 8 2 -198.695943494613601
@@ 8 3 -198.303403001467103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0410 %
Double Excitation Contribution : 99.9590 %
||T1||/||T2|| : 0.0202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.010781 |
| 3 6 | 1 1 | 24 | | 0.010781 |
| 6 3 | 1 1 | 14 | | 0.007598 |
| 7 2 | 1 1 | 7 | | -0.007598 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.699517 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.699517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.004049
Printed all double excitations greater than 0.199959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0964 %
Double Excitation Contribution : 99.9036 %
||T1||/||T2|| : 0.0311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.017431 |
| 3 6 | 1 1 | 24 | | -0.017431 |
| 6 3 | 1 1 | 14 | | -0.011291 |
| 7 2 | 1 1 | 7 | | -0.011291 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.692941 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.006211
Printed all double excitations greater than 0.199904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7798 %
Double Excitation Contribution : 7.2202 %
||T1||/||T2|| : 3.5847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.673615 |
| 3 6 | 1 1 | 24 | | -0.673605 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.127370 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.127372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192644
Printed all double excitations greater than 0.053741
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= 0.991512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261657 7.120053
2 0.599179 16.304500
3 0.991507 26.980289
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.303408084341072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0410 %
Double Excitation Contribution : 99.9590 %
||T1||/||T2|| : 0.0203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.010784 |
| 3 6 | 1 1 | 24 | | 0.010784 |
| 6 3 | 1 1 | 14 | | 0.007597 |
| 7 2 | 1 1 | 7 | | -0.007597 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.699517 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.699517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.004050
Printed all double excitations greater than 0.199959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0965 %
Double Excitation Contribution : 99.9035 %
||T1||/||T2|| : 0.0311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.017438 |
| 3 6 | 1 1 | 24 | | -0.017438 |
| 6 3 | 1 1 | 14 | | -0.011294 |
| 7 2 | 1 1 | 7 | | -0.011294 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.692932 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.006213
Printed all double excitations greater than 0.199903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7797 %
Double Excitation Contribution : 7.2203 %
||T1||/||T2|| : 3.5847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.673615 |
| 3 6 | 1 1 | 24 | | -0.673605 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.127370 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.127372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.192644
Printed all double excitations greater than 0.053741
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= 0.599179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271987 7.401153
2 0.628202 17.094259
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= 0.628202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271279 7.381889
2 0.626320 17.043033
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= 0.626320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271326 7.383145
2 0.626443 17.046385
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= 0.626443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271323 7.383063
2 0.626435 17.046165
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.668480457676480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3831 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 7 | 1 1 | 31 | | -0.011202 |
| 3 6 | 1 1 | 24 | | 0.011202 |
| 6 3 | 1 1 | 14 | | 0.007772 |
| 7 2 | 1 1 | 7 | | -0.007772 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.699441 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.699441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
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 : 17.0462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1215 %
Double Excitation Contribution : 99.8785 %
||T1||/||T2|| : 0.0349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.020016 |
| 3 6 | 1 1 | 24 | | -0.020016 |
| 6 3 | 1 1 | 14 | | -0.012416 |
| 7 2 | 1 1 | 7 | | -0.012416 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.691314 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.691314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.006973
Printed all double excitations greater than 0.199878
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279459 7.604455
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279284 7.599703
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279288 7.599805
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 -199.015627793292708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0453 %
Double Excitation Contribution : 99.9547 %
||T1||/||T2|| : 0.0213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.011515 |
| 3 6 | 1 1 | 24 | | 0.011515 |
| 6 3 | 1 1 | 14 | | 0.007922 |
| 7 2 | 1 1 | 7 | | -0.007922 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.699391 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.699391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.004258
Printed all double excitations greater than 0.199955
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.967837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2648379746 7.2066078808
2 0.5092840888 13.8583250133
3 0.9656398912 26.2763980887
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.030077526351135
@@ 8 2 -198.785631412139878
@@ 8 3 -198.329275609746020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1660 %
Double Excitation Contribution (+/-): 0.0745 % / 99.7595 %
||T1||/||T2|| : 0.0408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.021743 |
| 3 6 | 1 1 | 24 | | -0.021743 |
| 6 3 | 1 1 | 14 | | 0.015120 |
| 7 2 | 1 1 | 7 | | 0.015120 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.698823 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.698823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.008148
Printed all double excitations greater than 0.199834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2671 %
Double Excitation Contribution (+/-): 0.0928 % / 99.6401 %
||T1||/||T2|| : 0.0517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.027884 |
| 3 6 | 1 1 | 24 | | -0.027884 |
| 6 3 | 1 1 | 14 | | 0.019363 |
| 7 2 | 1 1 | 7 | | -0.019363 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.692502 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.692501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.010336
Printed all double excitations greater than 0.199733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2920 %
Double Excitation Contribution (+/-): 0.5342 % / 2.1738 %
||T1||/||T2|| : 5.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.681765 |
| 3 6 | 1 1 | 24 | | 0.681817 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.061968 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.061961 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.040709 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.045302 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.040705 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.045314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197273
Printed all double excitations greater than 0.032912
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= 0.965640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264900 7.208285
2 0.509477 13.863586
3 0.965631 26.276166
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.329284126588220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1660 %
Double Excitation Contribution (+/-): 0.0745 % / 99.7595 %
||T1||/||T2|| : 0.0408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.021749 |
| 3 6 | 1 1 | 24 | | -0.021749 |
| 6 3 | 1 1 | 14 | | 0.015119 |
| 7 2 | 1 1 | 7 | | 0.015119 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.698823 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.698823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.008149
Printed all double excitations greater than 0.199834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2673 %
Double Excitation Contribution (+/-): 0.0928 % / 99.6399 %
||T1||/||T2|| : 0.0518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.027898 |
| 3 6 | 1 1 | 24 | | -0.027898 |
| 6 3 | 1 1 | 14 | | 0.019372 |
| 7 2 | 1 1 | 7 | | -0.019372 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.692492 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.692492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.010340
Printed all double excitations greater than 0.199733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2920 %
Double Excitation Contribution (+/-): 0.5342 % / 2.1738 %
||T1||/||T2|| : 5.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.681765 |
| 3 6 | 1 1 | 24 | | 0.681817 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.061968 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.061961 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.040709 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.045302 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.040705 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.045314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197273
Printed all double excitations greater than 0.032912
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= 0.509477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276556 7.525467
2 0.543499 14.789347
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= 0.543499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275758 7.503761
2 0.541318 14.730011
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= 0.541318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275809 7.505156
2 0.541459 14.733845
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= 0.541459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275806 7.505066
2 0.541450 14.733597
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.753465767845626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1768 %
Double Excitation Contribution (+/-): 0.0734 % / 99.7498 %
||T1||/||T2|| : 0.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.022672 |
| 3 6 | 1 1 | 24 | | -0.022672 |
| 6 3 | 1 1 | 14 | | 0.015515 |
| 7 2 | 1 1 | 7 | | 0.015515 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.698716 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.698716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.008409
Printed all double excitations greater than 0.199823
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3429 %
Double Excitation Contribution (+/-): 0.0928 % / 99.5644 %
||T1||/||T2|| : 0.0587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.032522 |
| 3 6 | 1 1 | 24 | | -0.032522 |
| 6 3 | 1 1 | 14 | | 0.021569 |
| 7 2 | 1 1 | 7 | | -0.021569 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.690470 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.011711
Printed all double excitations greater than 0.199657
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281765 7.667218
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281638 7.663763
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281641 7.663837
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 -199.013274681632510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1823 %
Double Excitation Contribution (+/-): 0.0730 % / 99.7447 %
||T1||/||T2|| : 0.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.023116 |
| 3 6 | 1 1 | 24 | | -0.023116 |
| 6 3 | 1 1 | 14 | | 0.015731 |
| 7 2 | 1 1 | 7 | | 0.015731 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.698669 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.698669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.008539
Printed all double excitations greater than 0.199818
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7292953707
Total MP2 energy: -199.2694174053
Total CC2 energy: -199.2796918305
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9409329 | 25.60409 | 206510.903 | 88.28 |
| ^1Ag | 2 | 1.0632680 | 28.93299 | 233360.346 | 95.22 |
| ^1Ag | 3 | 1.0834558 | 29.48233 | 237791.067 | 90.28 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8604301 | 23.41349 | 188842.576 | 98.56 |
| ^3Ag | 2 | 0.9903617 | 26.94911 | 217359.257 | 98.80 |
| ^3Ag | 3 | 1.0359814 | 28.19049 | 227371.636 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1278743 | 3.47964 | 28065.154 | 94.55 |
| ^1B3u | 2 | 0.9346740 | 25.43377 | 205137.223 | 90.64 |
| ^1B3u | 3 | 0.9542881 | 25.96750 | 209442.034 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0857201 | 2.33256 | 18813.394 | 98.57 |
| ^3B3u | 2 | 0.9096576 | 24.75304 | 199646.775 | 98.58 |
| ^3B3u | 3 | 0.9335700 | 25.40373 | 204894.934 | 95.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1278743 | 3.47964 | 28065.154 | 94.55 |
| ^1B2u | 2 | 0.9346740 | 25.43377 | 205137.223 | 90.64 |
| ^1B2u | 3 | 0.9542881 | 25.96750 | 209442.034 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0857201 | 2.33256 | 18813.394 | 98.57 |
| ^3B2u | 2 | 0.9096576 | 24.75304 | 199646.775 | 98.58 |
| ^3B2u | 3 | 0.9335700 | 25.40373 | 204894.934 | 95.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0614455 | 28.88340 | 232960.368 | 92.99 |
| ^1B1g | 2 | 1.0630221 | 28.92630 | 233306.390 | 92.26 |
| ^1B1g | 3 | 1.1210039 | 30.50407 | 246031.926 | 93.69 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0359807 | 28.19047 | 227371.476 | 97.99 |
| ^3B1g | 2 | 1.0613977 | 28.88210 | 232949.877 | 96.93 |
| ^3B1g | 3 | 1.1065909 | 30.11187 | 242868.629 | 96.36 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5156656 | 14.03197 | 113175.507 | 96.81 |
| ^1B1u | 2 | 0.9761044 | 26.56115 | 214230.147 | 93.87 |
| ^1B1u | 3 | 1.0291138 | 28.00361 | 225864.364 | 91.38 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1803354 | 4.90718 | 39579.044 | 99.54 |
| ^3B1u | 2 | 0.9171846 | 24.95786 | 201298.761 | 98.30 |
| ^3B1u | 3 | 0.9534401 | 25.94442 | 209255.903 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2194528 | 5.97161 | 48164.319 | 93.07 |
| ^1B2g | 2 | 0.8593418 | 23.38388 | 188603.732 | 93.38 |
| ^1B2g | 3 | 1.0234731 | 27.85012 | 224626.384 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1878661 | 5.11210 | 41231.850 | 98.35 |
| ^3B2g | 2 | 0.8389152 | 22.82804 | 184120.607 | 97.61 |
| ^3B2g | 3 | 1.0095447 | 27.47111 | 221569.446 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2194528 | 5.97161 | 48164.319 | 93.07 |
| ^1B3g | 2 | 0.8593418 | 23.38388 | 188603.732 | 93.38 |
| ^1B3g | 3 | 1.0234731 | 27.85012 | 224626.384 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1878661 | 5.11210 | 41231.850 | 98.35 |
| ^3B3g | 2 | 0.8389152 | 22.82804 | 184120.607 | 97.61 |
| ^3B3g | 3 | 1.0095447 | 27.47111 | 221569.446 | 96.62 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9749202 | 26.52893 | 213970.239 | 94.09 |
| ^1Au | 2 | 0.9761041 | 26.56115 | 214230.096 | 93.87 |
| ^1Au | 3 | 1.2071233 | 32.84750 | 264932.937 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9534401 | 25.94443 | 209255.916 | 97.81 |
| ^3Au | 2 | 0.9753864 | 26.54161 | 214072.568 | 97.46 |
| ^3Au | 3 | 1.1905783 | 32.39728 | 261301.725 | 96.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3387589145
2 ^1Ag -198.2164238500
3 ^1Ag -198.1962360010
1 ^3Ag -198.4192617361
2 ^3Ag -198.2893301747
3 ^3Ag -198.2437104190
1 ^1B3u -199.1518175799
2 ^1B3u -198.3450178629
3 ^1B3u -198.3254036991
1 ^3B3u -199.1939716974
2 ^3B3u -198.3700341820
3 ^3B3u -198.3461218094
1 ^1B2u -199.1518175799
2 ^1B2u -198.3450178629
3 ^1B2u -198.3254036991
1 ^3B2u -199.1939716974
2 ^3B2u -198.3700341820
3 ^3B2u -198.3461218094
1 ^1B1g -198.2182462817
2 ^1B1g -198.2166696915
3 ^1B1g -198.1586878809
1 ^3B1g -198.2437111485
2 ^3B1g -198.2182940838
3 ^3B1g -198.1731009257
1 ^1B1u -198.7640262757
2 ^1B1u -198.3035874487
3 ^1B1u -198.2505780585
1 ^3B1u -199.0993564357
2 ^3B1u -198.3625071809
3 ^3B1u -198.3262517739
1 ^1B2g -199.0602390455
2 ^1B2g -198.4203499918
3 ^1B2g -198.2562187069
1 ^3B2g -199.0918256966
2 ^3B2g -198.4407766124
3 ^3B2g -198.2701471417
1 ^1B3g -199.0602390455
2 ^1B3g -198.4203499918
3 ^1B3g -198.2562187069
1 ^3B3g -199.0918256966
2 ^3B3g -198.4407766124
3 ^3B3g -198.2701471417
1 ^1Au -198.3047716781
2 ^1Au -198.3035876825
3 ^1Au -198.0725685388
1 ^3Au -198.3262517134
2 ^3Au -198.3043054329
3 ^3Au -198.0891135598
Total SCF energy: -198.7292953707
Total RSTAR energy: -199.2796918305
Total CCSD energy: -199.2728302390
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3930522 | 10.69549 | 86264.975 | 0.23 |
| ^1Ag | 2 | 0.7769399 | 21.14161 | 170518.595 | 33.83 |
| ^1Ag | 3 | 0.9385614 | 25.53955 | 205990.404 | 12.57 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8482347 | 23.08164 | 186166.006 | 97.83 |
| ^3Ag | 2 | 0.9860939 | 26.83298 | 216422.603 | 98.74 |
| ^3Ag | 3 | 1.0381988 | 28.25083 | 227858.307 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1211000 | 3.29530 | 26578.376 | 91.04 |
| ^1B3u | 2 | 0.7889443 | 21.46827 | 173153.253 | 8.04 |
| ^1B3u | 3 | 0.9525314 | 25.91970 | 209056.468 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0819460 | 2.22986 | 17985.074 | 98.10 |
| ^3B3u | 2 | 0.7270694 | 19.78456 | 159573.285 | 17.44 |
| ^3B3u | 3 | 0.9094146 | 24.74643 | 199593.433 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1211000 | 3.29530 | 26578.376 | 91.04 |
| ^1B2u | 2 | 0.7889443 | 21.46827 | 173153.253 | 8.04 |
| ^1B2u | 3 | 0.9525314 | 25.91970 | 209056.468 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0819460 | 2.22986 | 17985.074 | 98.10 |
| ^3B2u | 2 | 0.7270694 | 19.78456 | 159573.285 | 17.44 |
| ^3B2u | 3 | 0.9094146 | 24.74643 | 199593.433 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3883751 | 10.56822 | 85238.481 | 0.06 |
| ^1B1g | 2 | 0.8886466 | 24.18131 | 195035.393 | 0.79 |
| ^1B1g | 3 | 1.0747113 | 29.24438 | 235871.872 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3805966 | 10.35656 | 83531.308 | 0.24 |
| ^3B1g | 2 | 0.8083143 | 21.99535 | 177404.485 | 1.81 |
| ^3B1g | 3 | 1.0394683 | 28.28537 | 228136.916 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5131585 | 13.96375 | 112625.265 | 94.35 |
| ^1B1u | 2 | 0.8643032 | 23.51889 | 189692.634 | 1.19 |
| ^1B1u | 3 | 0.8911947 | 24.25064 | 195594.635 | 11.25 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1644917 | 4.47605 | 36101.760 | 99.49 |
| ^3B1u | 2 | 0.4101908 | 11.16186 | 90026.473 | 0.29 |
| ^3B1u | 3 | 0.4118198 | 11.20619 | 90384.005 | 0.44 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1985808 | 5.40366 | 43583.451 | 85.14 |
| ^1B2g | 2 | 0.7121376 | 19.37825 | 156296.128 | 14.17 |
| ^1B2g | 3 | 0.8816318 | 23.99042 | 193495.815 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1782607 | 4.85072 | 39123.694 | 97.12 |
| ^3B2g | 2 | 0.6358065 | 17.30117 | 139543.386 | 28.43 |
| ^3B2g | 3 | 0.8554110 | 23.27692 | 187741.016 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1985808 | 5.40366 | 43583.451 | 85.14 |
| ^1B3g | 2 | 0.7121376 | 19.37825 | 156296.128 | 14.17 |
| ^1B3g | 3 | 0.8816318 | 23.99042 | 193495.815 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1782607 | 4.85072 | 39123.694 | 97.12 |
| ^3B3g | 2 | 0.6358065 | 17.30117 | 139543.386 | 28.43 |
| ^3B3g | 3 | 0.8554110 | 23.27692 | 187741.016 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4079827 | 11.10178 | 89541.863 | 0.07 |
| ^1Au | 2 | 0.8643032 | 23.51889 | 189692.633 | 1.19 |
| ^1Au | 3 | 0.9939383 | 27.04644 | 218144.235 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4101910 | 11.16186 | 90026.511 | 0.29 |
| ^3Au | 2 | 0.7786906 | 21.18925 | 170902.836 | 2.07 |
| ^3Au | 3 | 0.9678371 | 26.33619 | 212415.696 | 98.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8797780880
2 ^1Ag -198.4958903454
3 ^1Ag -198.3342688888
1 ^3Ag -198.4245954931
2 ^3Ag -198.2867362953
3 ^3Ag -198.2346313907
1 ^1B3u -199.1517302462
2 ^1B3u -198.4838859626
3 ^1B3u -198.3202988773
1 ^3B3u -199.1908842113
2 ^3B3u -198.5457608481
3 ^3B3u -198.3634156376
1 ^1B2u -199.1517302462
2 ^1B2u -198.4838859626
3 ^1B2u -198.3202988773
1 ^3B2u -199.1908842113
2 ^3B2u -198.5457608481
3 ^3B2u -198.3634156376
1 ^1B1g -198.8844551415
2 ^1B1g -198.3841835924
3 ^1B1g -198.1981189028
1 ^3B1g -198.8922335944
2 ^3B1g -198.4645159206
3 ^3B1g -198.2333619551
1 ^1B1u -198.7596717677
2 ^1B1u -198.4085269951
3 ^1B1u -198.3816355020
1 ^3B1u -199.1083385163
2 ^3B1u -198.8626394413
3 ^3B1u -198.8610104066
1 ^1B2g -199.0742494230
2 ^1B2g -198.5606926753
3 ^1B2g -198.3911984272
1 ^3B2g -199.0945695694
2 ^3B2g -198.6370237838
3 ^3B2g -198.4174192199
1 ^1B3g -199.0742494230
2 ^1B3g -198.5606926753
3 ^1B3g -198.3911984272
1 ^3B3g -199.0945695694
2 ^3B3g -198.6370237838
3 ^3B3g -198.4174192199
1 ^1Au -198.8648474896
2 ^1Au -198.4085270013
3 ^1Au -198.2788919606
1 ^3Au -198.8626392695
2 ^3Au -198.4941396135
3 ^3Au -198.3049931039
Total SCF energy: -198.7292953707
Total RSTAR energy: -199.2728302390
Total CC3 energy: -199.2949155010
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2547243 | 6.93140 | 55905.532 | 0.08 |
| ^1Ag | 2 | 0.2624344 | 7.14120 | 57597.701 | 0.15 |
| ^1Ag | 3 | 0.7618367 | 20.73063 | 167203.837 | 4.22 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8447482 | 22.98677 | 185400.793 | 97.07 |
| ^3Ag | 2 | 0.9835042 | 26.76251 | 215854.223 | 97.93 |
| ^3Ag | 3 | 1.0282867 | 27.98110 | 225682.845 | 78.54 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1167836 | 3.17784 | 25631.044 | 87.44 |
| ^1B3u | 2 | 0.6535285 | 17.78341 | 143432.924 | 9.54 |
| ^1B3u | 3 | 0.9484972 | 25.80992 | 208171.073 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0816755 | 2.22250 | 17925.707 | 97.42 |
| ^3B3u | 2 | 0.5890126 | 16.02785 | 129273.323 | 19.17 |
| ^3B3u | 3 | 0.9039919 | 24.59887 | 198403.283 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1167836 | 3.17784 | 25631.044 | 87.44 |
| ^1B2u | 2 | 0.6535285 | 17.78341 | 143432.924 | 9.54 |
| ^1B2u | 3 | 0.9484972 | 25.80992 | 208171.073 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0816755 | 2.22250 | 17925.707 | 97.42 |
| ^3B2u | 2 | 0.5890126 | 16.02785 | 129273.323 | 19.17 |
| ^3B2u | 3 | 0.9039919 | 24.59887 | 198403.283 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2547247 | 6.93141 | 55905.618 | 0.04 |
| ^1B1g | 2 | 0.6556742 | 17.84180 | 143903.847 | 0.12 |
| ^1B1g | 3 | 1.0394711 | 28.28545 | 228137.541 | 0.50 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2431724 | 6.61706 | 53370.175 | 0.15 |
| ^3B1g | 2 | 0.5795685 | 15.77086 | 127200.582 | 0.37 |
| ^3B1g | 3 | 1.0279577 | 27.97215 | 225610.639 | 0.93 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4951443 | 13.47356 | 108671.603 | 91.81 |
| ^1B1u | 2 | 0.6264366 | 17.04621 | 137486.941 | 0.12 |
| ^1B1u | 3 | 0.6897439 | 18.76889 | 151381.287 | 5.74 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1727153 | 4.69982 | 37906.633 | 99.43 |
| ^3B1u | 2 | 0.2816411 | 7.66385 | 61813.086 | 0.18 |
| ^3B1u | 3 | 0.2835651 | 7.71620 | 62235.348 | 0.65 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1833356 | 4.98882 | 40237.511 | 76.52 |
| ^1B2g | 2 | 0.5865277 | 15.96023 | 128727.945 | 20.10 |
| ^1B2g | 3 | 0.8788303 | 23.91419 | 192880.960 | 91.67 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1706013 | 4.64230 | 37442.664 | 95.07 |
| ^3B2g | 2 | 0.5032302 | 13.69359 | 110446.261 | 37.95 |
| ^3B2g | 3 | 0.8528282 | 23.20664 | 187174.159 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1833356 | 4.98882 | 40237.511 | 76.52 |
| ^1B3g | 2 | 0.5865277 | 15.96023 | 128727.945 | 20.10 |
| ^1B3g | 3 | 0.8788303 | 23.91419 | 192880.960 | 91.67 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1706013 | 4.64230 | 37442.664 | 95.07 |
| ^3B3g | 2 | 0.5032302 | 13.69359 | 110446.261 | 37.95 |
| ^3B3g | 3 | 0.8528282 | 23.20664 | 187174.159 | 97.38 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2792877 | 7.59981 | 61296.566 | 0.05 |
| ^1Au | 2 | 0.6264350 | 17.04616 | 137486.599 | 0.12 |
| ^1Au | 3 | 0.9915074 | 26.98029 | 217610.723 | 92.78 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2816408 | 7.66384 | 61813.014 | 0.18 |
| ^3Au | 2 | 0.5414497 | 14.73360 | 118834.479 | 0.34 |
| ^3Au | 3 | 0.9656314 | 26.27617 | 211931.588 | 97.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0401911528
2 ^1Ag -199.0324810620
3 ^1Ag -198.5330787593
1 ^3Ag -198.4501673223
2 ^3Ag -198.3114112859
3 ^3Ag -198.2666287902
1 ^1B3u -199.1781318691
2 ^1B3u -198.6413870066
3 ^1B3u -198.3464182938
1 ^3B3u -199.2132399712
2 ^3B3u -198.7059028973
3 ^3B3u -198.3909236192
1 ^1B2u -199.1781318691
2 ^1B2u -198.6413870066
3 ^1B2u -198.3464182938
1 ^3B2u -199.2132399712
2 ^3B2u -198.7059028973
3 ^3B2u -198.3909236192
1 ^1B1g -199.0401907618
2 ^1B1g -198.6392413260
3 ^1B1g -198.2554443707
1 ^3B1g -199.0517430891
2 ^3B1g -198.7153470000
3 ^3B1g -198.2669577834
1 ^1B1u -198.7997712389
2 ^1B1u -198.6684789001
3 ^1B1u -198.6051716016
1 ^3B1u -199.1222001707
2 ^3B1u -199.0132743536
3 ^3B1u -199.0113503896
1 ^1B2g -199.1115799110
2 ^1B2g -198.7083878227
3 ^1B2g -198.4160851736
1 ^3B2g -199.1243141695
2 ^3B2g -198.7916853041
3 ^3B2g -198.4420872755
1 ^1B3g -199.1115799110
2 ^1B3g -198.7083878227
3 ^1B3g -198.4160851736
1 ^3B3g -199.1243141695
2 ^3B3g -198.7916853041
3 ^3B3g -198.4420872755
1 ^1Au -199.0156277933
2 ^1Au -198.6684804577
3 ^1Au -198.3034080843
1 ^3Au -199.0132746816
2 ^3Au -198.7534657678
3 ^3Au -198.3292841266
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 10018.163 2495.088
Date and time (Linux) : Wed Oct 9 12:42:31 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 46 minutes 59 seconds
Total wall time used in DALTON: 41 minutes 35 seconds
Date and time (Linux) : Wed Oct 9 12:42:31 2019
Host name : nazare079.cluster
Reference in New Issue View Git Blame Copy Permalink