loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
0cfeaa5ba4
BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-28.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

18382 lines
830 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 09:32:02 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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
----------------------------
7 : 0.00000000 0.00000000 1.40000000 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
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
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
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.371340 0.000000 1.000000 0.000000
IC 15.371340 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32878.01 MHz ( 1.096692 cm-1)
@ Nuclear repulsion energy : 17.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N 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 0.38 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.672362 -1.218616 -0.531942
Huckel EHT eigenvalues for symmetry : 2
-0.590755
Huckel EHT eigenvalues for symmetry : 3
-0.590755
Huckel EHT eigenvalues for symmetry : 5
-15.673619 -0.856611 -0.324449
Huckel EHT eigenvalues for symmetry : 6
-0.426645
Huckel EHT eigenvalues for symmetry : 7
-0.426645
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:32:03 2019
Host name : nazare086.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 14
@ 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 7 | 3 1 1 0 2 0 0 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 14 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 -108.569163233 1.78D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012183
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.713148173 2.95D-01 -1.44D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011070
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.717927521 7.00D-02 -4.78D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012191
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.718396429 1.45D-02 -4.69D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011565
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.718419097 3.05D-03 -2.27D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011662
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.718420107 4.35D-04 -1.01D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011627
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.718420125 4.73D-05 -1.81D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011629
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.718420125 7.66D-06 -2.65D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011629
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.718420125 6.14D-07 -6.82D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.718420124968 6.14D-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 : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.78293017 -1.24177353 -0.58180743 0.38731026 0.58890464
1.08929099 1.63566985 1.86313209 2.80224104 3.88259059
3.89108097 4.72787126 5.50212712 6.11513148 8.24537642
11.68333158
2 B3u -0.49192452 0.56628863 1.13685239 2.56470417 3.82759330
4.11162026 4.95110210 5.44240481
3 B2u -0.49192452 0.56628863 1.13685239 2.56470417 3.82759330
4.11162026 4.95110210 5.44240481
4 B1g 1.08929099 3.88259059 4.72787126
5 B1u -15.78212931 -0.88654689 0.28277829 0.52462373 0.80194429
1.38336642 1.84760921 1.95230108 3.94379673 4.54538324
4.85785233 4.89265317 5.99808172 8.74547206 9.42474042
11.76372983
6 B2g 0.01066340 0.66056963 1.79677900 2.82936917 4.23676635
4.89123580 5.52291870 5.86708822
7 B3g 0.01066340 0.66056963 1.79677900 2.82936917 4.23676635
4.89123580 5.52291870 5.86708822
8 Au 1.38336642 4.54538324 4.89265317
E(LUMO) : 0.01066340 au (symmetry 6)
- E(HOMO) : -0.49192452 au (symmetry 3)
------------------------------------------
gap : 0.50258792 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.162 0.032
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.718420124968
@ Nuclear repulsion: 17.500000000000
@ Electronic energy: -126.218420124968
@ Final gradient norm: 0.000000614481
Date and time (Linux) : Wed Oct 9 09:32:03 2019
Host name : nazare086.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 N :s 0.7048 -0.0065 0.0023 0.0207 -0.0374 0.0000 0.1925
2 N :s -0.0098 0.6432 0.2140 -0.2372 -0.1137 -0.0000 0.9607
3 N :s 0.0026 0.0043 -0.0038 -0.5720 -0.0602 0.0000 -0.6395
4 N :s 0.0005 -0.0817 0.1307 2.2917 0.0603 -0.0000 1.2213
5 N :pz -0.0035 -0.1673 0.6665 -0.1027 -0.0053 -0.0000 -0.0954
6 N :pz 0.0025 0.0039 -0.0198 -0.0809 1.0706 0.0000 0.7333
7 N :pz 0.0009 0.0339 -0.0394 0.0826 -1.0828 -0.0000 -0.5645
8 N :dxx 0.0007 -0.0014 0.0021 -0.0624 0.0024 0.0071 -0.0831
9 N :dyy 0.0007 -0.0014 0.0021 -0.0624 0.0024 -0.0071 -0.0831
10 N :dzz 0.0009 0.0057 -0.0069 -0.0632 -0.0116 0.0000 -0.0674
11 N :dxx 0.0014 -0.0025 -0.0018 -0.4154 -0.0392 -0.3310 -0.7465
12 N :dyy 0.0014 -0.0025 -0.0018 -0.4154 -0.0392 0.3310 -0.7465
13 N :dzz 0.0015 0.0118 -0.0212 -0.4298 -0.0779 0.0000 -0.1010
14 N :fxxz -0.0000 0.0006 0.0003 0.0022 -0.0692 0.0071 -0.0452
15 N :fyyz -0.0000 0.0006 0.0003 0.0022 -0.0692 -0.0071 -0.0452
16 N :fzzz -0.0001 -0.0019 0.0024 0.0064 -0.0706 -0.0000 -0.0366
Orbital 8 9 10 11 12 13
1 N :s -0.5477 -0.0051 0.0000 0.1428 -0.0000 0.0545
2 N :s -2.6588 -0.1106 0.0000 0.2817 0.0000 0.3193
3 N :s 0.7153 0.0206 0.0000 -0.1317 -0.0000 0.0825
4 N :s -0.4187 0.0255 -0.0000 -0.2636 0.0000 -0.2972
5 N :pz -0.2962 3.1565 -0.0000 0.3446 0.0000 0.6244
6 N :pz 0.8547 -4.5926 0.0000 0.4607 -0.0000 -3.3711
7 N :pz -0.2212 -0.3016 -0.0000 -0.1460 0.0000 0.4187
8 N :dxx 0.1067 -0.0000 -0.0105 -0.1311 -0.4108 -0.2099
9 N :dyy 0.1067 -0.0000 0.0105 -0.1311 0.4108 -0.2099
10 N :dzz 0.1121 -0.0172 0.0000 0.2202 -0.0000 0.3609
11 N :dxx 0.5112 0.0530 -0.0310 0.1167 0.1911 0.1864
12 N :dyy 0.5112 0.0530 0.0310 0.1167 -0.1911 0.1864
13 N :dzz 0.8233 0.0285 0.0000 -0.1299 -0.0000 -0.2400
14 N :fxxz -0.0641 0.2622 -0.3373 0.0587 0.0193 0.4029
15 N :fyyz -0.0641 0.2622 0.3373 0.0587 -0.0193 0.4029
16 N :fzzz -0.0374 0.3422 -0.0000 -0.2423 0.0000 0.4812
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6143 -0.1388 0.1912 -3.1079 0.2906 -0.0000 0.1311
2 N :px -0.0197 -1.1100 0.0985 4.7533 -0.7761 0.0000 -0.4627
3 N :px 0.0369 0.8696 -0.0831 0.4190 0.0346 0.0000 -0.0016
4 N :dxz -0.0083 0.0010 0.0072 -0.0007 -0.2041 -0.0000 0.8157
5 N :dxz -0.0343 0.0688 0.5976 0.0972 0.1621 0.0000 -0.3814
6 N :fxxx 0.0010 0.0773 -0.0072 -0.3333 -0.0236 -0.1434 0.0216
7 N :fxyy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 0.4301 0.0216
8 N :fxzz 0.0050 0.0764 -0.0001 -0.3225 0.4707 0.0000 0.1508
Orbital 8
1 N :px -0.8476
2 N :px 4.8133
3 N :px -0.2367
4 N :dxz 0.0399
5 N :dxz 0.0246
6 N :fxxx -0.6965
7 N :fxyy -0.6965
8 N :fxzz -0.6543
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6143 -0.1388 0.1912 -3.1079 0.2906 -0.0000 0.1311
2 N :py -0.0197 -1.1100 0.0985 4.7533 -0.7761 -0.0000 -0.4627
3 N :py 0.0369 0.8696 -0.0831 0.4190 0.0346 0.0000 -0.0016
4 N :dyz -0.0083 0.0010 0.0072 -0.0007 -0.2041 -0.0000 0.8157
5 N :dyz -0.0343 0.0688 0.5976 0.0972 0.1621 0.0000 -0.3814
6 N :fxxy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 0.4301 0.0216
7 N :fyyy 0.0010 0.0773 -0.0072 -0.3333 -0.0236 -0.1434 0.0216
8 N :fyzz 0.0050 0.0764 -0.0001 -0.3225 0.4707 0.0000 0.1508
Orbital 8
1 N :py -0.8476
2 N :py 4.8133
3 N :py -0.2367
4 N :dyz 0.0399
5 N :dyz 0.0246
6 N :fxxy -0.6965
7 N :fyyy -0.6965
8 N :fyzz -0.6543
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0142 0.0211 0.8217
2 N :dxy 0.6621 0.0621 -0.3822
3 N :fxyz -0.0142 0.6745 -0.0387
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7042 0.0013 0.0180 0.0136 -0.1709 -0.0000 -0.3570
2 N :s -0.0122 0.7113 -0.3303 0.0131 -0.8443 -0.0000 -1.6878
3 N :s 0.0034 0.0136 -0.0878 -0.4615 -0.7600 0.0000 0.6541
4 N :s -0.0019 -0.0097 -0.8703 1.9241 8.0175 -0.0000 1.0079
5 N :pz -0.0049 0.2169 0.5715 -0.5952 0.2960 0.0000 -0.7698
6 N :pz 0.0071 -0.0189 -0.1075 -0.1745 0.3496 -0.0000 0.0259
7 N :pz 0.0030 -0.0232 1.1171 0.6387 -3.4861 0.0000 -1.1055
8 N :dxx 0.0009 0.0021 -0.0171 -0.0507 -0.0602 0.0055 0.0961
9 N :dyy 0.0009 0.0021 -0.0171 -0.0507 -0.0602 -0.0055 0.0961
10 N :dzz 0.0010 -0.0008 0.0025 -0.0451 -0.0896 0.0000 0.0571
11 N :dxx 0.0018 0.0049 -0.0475 -0.3057 -0.6520 -0.3880 0.3429
12 N :dyy 0.0018 0.0049 -0.0475 -0.3057 -0.6520 0.3880 0.3429
13 N :dzz 0.0004 0.0019 -0.1057 -0.5098 -0.4302 0.0000 1.3188
14 N :fxxz -0.0004 0.0009 0.0081 0.0100 -0.0107 -0.0058 -0.0144
15 N :fyyz -0.0004 0.0009 0.0081 0.0100 -0.0107 0.0058 -0.0144
16 N :fzzz -0.0002 0.0007 0.0135 0.0250 -0.0363 0.0000 -0.0644
Orbital 8 9 10 11 12
1 N :s 0.2743 0.0488 -0.0000 0.0209 -0.0000
2 N :s 1.5410 0.2942 -0.0000 0.1901 -0.0000
3 N :s -1.0209 -0.2555 -0.0000 -0.1385 0.0000
4 N :s 6.0838 0.1714 0.0000 2.5938 0.0000
5 N :pz -0.3120 -2.4933 -0.0000 0.5146 -0.0000
6 N :pz 0.1129 4.1394 0.0000 0.0453 0.0000
7 N :pz -2.3163 0.7874 -0.0000 -1.6509 0.0000
8 N :dxx -0.1163 -0.0094 -0.1731 0.1898 -0.3820
9 N :dyy -0.1163 -0.0094 0.1731 0.1898 0.3820
10 N :dzz -0.1333 -0.0645 -0.0000 -0.4606 0.0000
11 N :dxx -1.1357 -0.1558 0.0539 -0.3663 0.2411
12 N :dyy -1.1357 -0.1558 -0.0539 -0.3663 -0.2411
13 N :dzz -0.2525 -0.7082 -0.0000 0.6101 -0.0000
14 N :fxxz -0.0113 -0.0233 0.3348 -0.0941 -0.1721
15 N :fyyz -0.0113 -0.0233 -0.3348 -0.0941 0.1721
16 N :fzzz -0.0257 -0.3014 -0.0000 -0.2558 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7037 -0.1928 0.3567 -3.1925 0.0000 -0.1514 0.2052
2 N :px -0.0942 -1.0922 -0.4351 4.9686 0.0000 0.2097 -2.5545
3 N :px 0.2270 1.3999 0.5205 0.2340 0.0000 -0.1830 0.5219
4 N :dxz 0.0050 0.0124 0.0188 0.0038 0.0000 -0.8084 0.2439
5 N :dxz 0.0116 -0.0379 -1.0971 -0.2037 -0.0000 0.5393 -0.5414
6 N :fxxx 0.0072 0.0721 0.0325 -0.3158 -0.1453 -0.0445 0.3098
7 N :fxyy 0.0072 0.0721 0.0325 -0.3158 0.4360 -0.0445 0.3098
8 N :fxzz 0.0051 0.0771 0.0243 -0.3734 -0.0000 0.1176 0.8210
Orbital 8
1 N :px -1.5563
2 N :px 5.5196
3 N :px -0.0375
4 N :dxz 0.2065
5 N :dxz -0.6409
6 N :fxxx -0.7522
7 N :fxyy -0.7522
8 N :fxzz -0.2632
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7037 -0.1928 0.3567 -3.1925 0.0000 -0.1514 0.2052
2 N :py -0.0942 -1.0922 -0.4351 4.9686 -0.0000 0.2097 -2.5545
3 N :py 0.2270 1.3999 0.5205 0.2340 0.0000 -0.1830 0.5219
4 N :dyz 0.0050 0.0124 0.0188 0.0038 0.0000 -0.8084 0.2439
5 N :dyz 0.0116 -0.0379 -1.0971 -0.2037 -0.0000 0.5393 -0.5414
6 N :fxxy 0.0072 0.0721 0.0325 -0.3158 0.4360 -0.0445 0.3098
7 N :fyyy 0.0072 0.0721 0.0325 -0.3158 -0.1453 -0.0445 0.3098
8 N :fyzz 0.0051 0.0771 0.0243 -0.3734 -0.0000 0.1176 0.8210
Orbital 8
1 N :py -1.5563
2 N :py 5.5196
3 N :py -0.0375
4 N :dyz 0.2065
5 N :dyz -0.6409
6 N :fxxy -0.7522
7 N :fyyy -0.7522
8 N :fyzz -0.2632
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0111 -0.3463 0.7640
2 N :dxy 0.7760 0.1077 -0.4821
3 N :fxyz 0.0116 0.6696 0.3442
Total CPU time used in SIRIUS : 0.20 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:32:03 2019
Host name : nazare086.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 -15.7829
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7821
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 : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -109.2457002728341280
Iter. 1: Coupled cluster CC2 energy : -109.2438856641843898
Iter. 2: Coupled cluster CC2 energy : -109.2695457498561211
Iter. 3: Coupled cluster CC2 energy : -109.2769036499175712
Iter. 4: Coupled cluster CC2 energy : -109.2769968136212952
Iter. 5: Coupled cluster CC2 energy : -109.2770388538409918
Iter. 6: Coupled cluster CC2 energy : -109.2770488585385635
Iter. 7: Coupled cluster CC2 energy : -109.2770528511928774
Iter. 8: Coupled cluster CC2 energy : -109.2770534610819340
Iter. 9: Coupled cluster CC2 energy : -109.2770530214528861
Iter. 10: Coupled cluster CC2 energy : -109.2770530984485760
Iter. 11: Coupled cluster CC2 energy : -109.2770530402966642
Iter. 12: Coupled cluster CC2 energy : -109.2770530383068461
CC2 energy converged to within 0.10D-07 is -109.277053038307
Final 2-norm of the CC vector function: 7.15198393D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7184201250
Total MP2 energy: -109.2457002728
Total CC2 energy: -109.2770530383
+--------------------------------------------+
! 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: 6915
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.***
2 7.52043780D-01 1.35109041D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 7.52043780D-01-1.35109041D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.63111381
2 0.75204378
3 0.75204378
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00135109
3 -0.00135109
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6311061388 17.1732716205
2 0.6794415284 18.4885444766
3 0.7516613774 20.4537465358
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.645946899492699
@@ 1 2 -108.597611509940933
@@ 1 3 -108.525391660921116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4951 %
Double Excitation Contribution : 7.5049 %
||T1||/||T2|| : 3.5106
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 | | 0.944635 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | -0.065497 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | -0.065497 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.062601 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.115787 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.115787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192349
Printed all double excitations greater than 0.054790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3088 %
Double Excitation Contribution : 12.6912 %
||T1||/||T2|| : 2.6229
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 | | 0.908676 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | 0.081150 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | -0.078235 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | 0.095071 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.169563 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | 0.095070 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.169540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.186878
Printed all double excitations greater than 0.071250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2797 %
Double Excitation Contribution : 12.7203 %
||T1||/||T2|| : 2.6194
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 | | 0.655764 |
| 3 3 | 1 1 | 34 | | -0.655697 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.188580 |
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | -0.111600 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.188558 |
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.111587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.186847
Printed all double excitations greater than 0.071331
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6004101681 16.3379917676
2 0.6362445641 17.3130952843
3 0.7357386259 20.0204664288
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.676642870212632
@@ 1 2 -108.640808474239293
@@ 1 3 -108.541314412357622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1802 %
Double Excitation Contribution (+/-): 1.0140 % / 1.8058 %
||T1||/||T2|| : 5.8705
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 | | 0.912057 |
| 5 5 | 1 1 | 41 | | -0.320108 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.040964 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.040964 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.040346 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.040346 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.053386 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.053386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197160
Printed all double excitations greater than 0.033585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6262 %
Double Excitation Contribution (+/-): 1.1993 % / 2.1744 %
||T1||/||T2|| : 5.3517
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 | | 0.329437 |
| 5 5 | 1 1 | 41 | | 0.864497 |
| 5 5 | 2 1 | 42 | | -0.197143 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.044325 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.053497 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.063064 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.044325 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.053497 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.063064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196597
Printed all double excitations greater than 0.036736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4278 %
Double Excitation Contribution (+/-): 2.5518 % / 1.0203 %
||T1||/||T2|| : 5.1956
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 | | -0.662286 |
| 3 3 | 1 1 | 34 | | -0.662286 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.137686 |
| 7 6 3 2 | 2 1 1 1 | 38 29 | (+) 3975 | 0.040685 |
| 7 6 3 2 | 1 2 1 1 | 37 30 | (+) 3939 | 0.040685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.196395
Printed all double excitations greater than 0.037800
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4624515253 12.5839461332
2 0.6600942797 17.9620790585
3 0.7462582601 20.3067202352
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.814601513013301
@@ 2 2 -108.616958758652473
@@ 2 3 -108.530794778214258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0980 %
Double Excitation Contribution : 16.9020 %
||T1||/||T2|| : 2.2173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.894087 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.233367 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.190998 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.133381 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | 0.087918 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.098964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.182316
Printed all double excitations greater than 0.082224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7178 %
Double Excitation Contribution : 4.2822 %
||T1||/||T2|| : 4.7278
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 | | 0.976245 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.064893 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.046121 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.070671 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.076032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195671
Printed all double excitations greater than 0.041387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1278 %
Double Excitation Contribution : 8.8722 %
||T1||/||T2|| : 3.2049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.926380 |
| 6 5 | 1 1 | 31 | | 0.196913 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.095976 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.083695 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.101433 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.087325 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.096696 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.094112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190922
Printed all double excitations greater than 0.059572
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3898427458 10.6081607386
2 0.6362602135 17.3135211270
3 0.7344745517 19.9860692179
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.887210292463365
@@ 2 2 -108.640792824808500
@@ 2 3 -108.542578486637481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4112 %
Double Excitation Contribution (+/-): 0.9086 % / 2.6802 %
||T1||/||T2|| : 5.1831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.970208 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.066752 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.065685 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.085207 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.041108 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.049594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7205 %
Double Excitation Contribution (+/-): 0.4021 % / 0.8773 %
||T1||/||T2|| : 8.7840
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 | | 0.979597 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.030367 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.032945 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.030383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1408 %
Double Excitation Contribution (+/-): 1.1123 % / 2.7469 %
||T1||/||T2|| : 4.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | -0.954659 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.078879 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.056921 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.059412 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.050552 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | (+) 3476 | 0.039641 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | (-) 3476 | -0.042325 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.047121 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196103
Printed all double excitations greater than 0.039290
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4624515253 12.5839461332
2 0.6600942797 17.9620790585
3 0.7462582601 20.3067202352
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.814601513013301
@@ 3 2 -108.616958758652459
@@ 3 3 -108.530794778214258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0980 %
Double Excitation Contribution : 16.9020 %
||T1||/||T2|| : 2.2173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.894087 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.190998 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.233367 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.098964 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.087918 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.133381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.182316
Printed all double excitations greater than 0.082224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7178 %
Double Excitation Contribution : 4.2822 %
||T1||/||T2|| : 4.7278
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 | | 0.976245 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.064893 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.046121 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.070671 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.076032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195671
Printed all double excitations greater than 0.041387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1278 %
Double Excitation Contribution : 8.8722 %
||T1||/||T2|| : 3.2049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.926380 |
| 7 5 | 1 1 | 31 | | 0.196913 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.083695 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.095976 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.087325 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.101433 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.094112 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.096696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.190922
Printed all double excitations greater than 0.059572
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3898427458 10.6081607386
2 0.6362602135 17.3135211270
3 0.7344745517 19.9860692179
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.887210292463365
@@ 3 2 -108.640792824808500
@@ 3 3 -108.542578486637495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4112 %
Double Excitation Contribution (+/-): 0.9086 % / 2.6802 %
||T1||/||T2|| : 5.1831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.970208 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.085207 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.066752 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.049594 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.041108 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.065685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.196378
Printed all double excitations greater than 0.037888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7205 %
Double Excitation Contribution (+/-): 0.4021 % / 0.8773 %
||T1||/||T2|| : 8.7840
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 | | 0.979597 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.032945 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.030383 |
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.030367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1408 %
Double Excitation Contribution (+/-): 1.1123 % / 2.7469 %
||T1||/||T2|| : 4.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | -0.954659 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.059412 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.078879 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | (-) 3468 | -0.042325 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.050552 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.048734 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.047121 |
| 7 6 2 1 | 8 4 1 2 | 14 12 | (+) 5495 | -0.039641 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.056921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196103
Printed all double excitations greater than 0.039290
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7516613976 20.4537470863
2 0.7590882158 20.6558410881
3 1.0028778844 27.2896954283
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.525391640690600
@@ 4 2 -108.517964822552912
@@ 4 3 -108.274175153899563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2619 %
Double Excitation Contribution : 18.7381 %
||T1||/||T2|| : 2.0825
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 | | -0.632718 |
| 3 2 | 1 1 | 7 | | -0.632724 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.196020 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.167885 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.196018 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.167883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.180291
Printed all double excitations greater than 0.086575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8178 %
Double Excitation Contribution : 17.1822 %
||T1||/||T2|| : 2.1954
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 | | 0.638980 |
| 3 2 | 1 1 | 7 | | -0.638970 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.173991 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.173991 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.173993 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.173993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.182009
Printed all double excitations greater than 0.082903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4426 %
Double Excitation Contribution : 85.5574 %
||T1||/||T2|| : 0.4109
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 | | -0.200836 |
| 2 3 | 2 1 | 15 | | -0.177917 |
| 3 2 | 1 1 | 7 | | -0.200800 |
| 3 2 | 2 1 | 8 | | -0.177885 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.372567 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.533965 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.372665 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.534040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.076007
Printed all double excitations greater than 0.184995
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7487095063 20.3734220380
2 0.7585022622 20.6398964802
3 1.0003228909 27.2201705196
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.528343531990117
@@ 4 2 -108.518550776129914
@@ 4 3 -108.276730147359402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5782 %
Double Excitation Contribution (+/-): 0.4327 % / 3.9891 %
||T1||/||T2|| : 4.6492
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 | | 0.686695 |
| 3 2 | 1 1 | 7 | | 0.686608 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.089216 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.074243 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.089230 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.074253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195528
Printed all double excitations greater than 0.042056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5377 %
Double Excitation Contribution (+/-): 0.4486 % / 5.0137 %
||T1||/||T2|| : 4.1602
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 | | -0.682714 |
| 3 2 | 1 1 | 7 | | 0.682629 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.108341 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.077171 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.108353 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.077181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.194461
Printed all double excitations greater than 0.046743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.5759 %
Double Excitation Contribution (+/-): 0.1263 % / 63.2979 %
||T1||/||T2|| : 0.7594
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 | | 0.304862 |
| 2 3 | 2 1 | 15 | | 0.298103 |
| 3 2 | 1 1 | 7 | | 0.304834 |
| 3 2 | 2 1 | 8 | | 0.298074 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.407213 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.385757 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.407246 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.385804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.120956
Printed all double excitations greater than 0.159279
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2716457813 7.3918577235
2 0.3832612189 10.4290682793
3 0.5665537268 15.4167111344
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.005407257023265
@@ 5 2 -108.893791819441518
@@ 5 3 -108.710499311550180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1512 %
Double Excitation Contribution : 2.8488 %
||T1||/||T2|| : 5.8397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.692531 |
| 7 3 | 1 1 | 37 | | 0.692531 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.034557 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.034596 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.034596 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034557 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.042704 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.042704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197131
Printed all double excitations greater than 0.033757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4039 %
Double Excitation Contribution : 3.5961 %
||T1||/||T2|| : 5.1776
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 | | -0.540897 |
| 5 1 | 2 2 | 16 | | 0.224105 |
| 6 2 | 1 1 | 29 | | 0.550924 |
| 7 3 | 1 1 | 37 | | 0.550924 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.056166 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.056166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7635 %
Double Excitation Contribution : 6.2365 %
||T1||/||T2|| : 3.8774
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 | | 0.841181 |
| 6 2 | 1 1 | 29 | | 0.273577 |
| 7 3 | 1 1 | 37 | | 0.273577 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.066421 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.070758 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.103480 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.103480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.193663
Printed all double excitations greater than 0.049946
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1572313105 4.2784815996
2 0.2025571615 5.5118607463
3 0.4276534258 11.6370416769
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.119821727817850
@@ 5 2 -109.074495876798451
@@ 5 3 -108.849399612552659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3678 %
Double Excitation Contribution (+/-): 0.2188 % / 0.4134 %
||T1||/||T2|| : 12.5367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.693847 |
| 7 3 | 1 1 | 37 | | 0.693847 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005340 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005340 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006412 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006033 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.007533 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005416 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003576 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.006412 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006033 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.007533 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005416 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003576 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.006948 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004538 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.013555 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.006849 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004414 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003226 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003899 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.003655 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004215 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004349 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.015753 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003226 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004215 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004349 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003953 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003582 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.012883 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.013555 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011618 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.006849 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.005333 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004414 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.010024 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004732 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.015753 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.006948 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004538 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003899 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.003655 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004545 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004545 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.006128 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003754 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003754 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.003637 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009889 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003613 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003813 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009889 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003813 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003430 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003476 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005856 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.006505 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005729 |
| 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003430 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.007630 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003778 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010180 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008985 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010180 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008259 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.003778 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.006128 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009889 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003754 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.003637 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003813 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009889 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.003613 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003813 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003476 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003430 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003754 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010180 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.005856 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.007630 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.006505 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005729 |
| 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | 0.003430 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008259 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.003778 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008985 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010180 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.003778 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.012883 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011618 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.005333 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.010024 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004732 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003953 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.003181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3310 %
Double Excitation Contribution (+/-): 0.1651 % / 0.5039 %
||T1||/||T2|| : 12.1850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.697095 |
| 7 3 | 1 1 | 37 | | -0.697095 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005033 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.005033 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.006502 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006398 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.007795 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005576 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003677 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.006502 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.006398 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.007795 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005576 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | 0.003677 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.007209 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004566 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.014471 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013552 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005662 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.011970 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005414 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003889 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.003625 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.003464 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004193 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004765 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.016179 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004450 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004294 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004193 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004765 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.003625 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004450 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004294 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.013156 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.014471 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007932 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013552 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004584 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.005662 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.011970 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005414 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.016179 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | 0.007209 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.004566 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003889 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.003464 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004226 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004226 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005977 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003287 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009789 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.003745 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003818 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003564 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003602 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.005863 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.006408 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005956 |
| 6 1 1 2 | 8 3 2 1 | 16 17 | (+) 3734 | 0.003354 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.007989 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.003974 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.003752 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.009865 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004809 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003668 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010017 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004036 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005977 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003287 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009789 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.003745 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003818 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003602 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003564 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004036 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.005863 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.007989 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.006408 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005956 |
| 7 1 1 3 | 2 3 2 1 | 10 20 | (+) 5368 | -0.003354 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.003974 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.003752 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004809 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.003668 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.010017 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009865 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005241 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.004856 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.003406 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.003674 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005229 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.005063 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005241 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.004856 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.013156 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.003406 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007932 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | 0.004584 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.003674 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005229 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.005063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5001 %
Double Excitation Contribution (+/-): 0.4956 % / 1.0043 %
||T1||/||T2|| : 8.1038
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 | | 0.939856 |
| 5 1 | 2 2 | 16 | | -0.284408 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.045089 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.045089 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036528 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024494
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2380621392 6.4780003354
2 0.5054778663 13.7547524291
3 0.7494192954 20.3927363816
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.038990899114879
@@ 6 2 -108.771575172023134
@@ 6 3 -108.527633742902623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0473 %
Double Excitation Contribution : 5.9527 %
||T1||/||T2|| : 3.9748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.960551 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055506 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071654 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.126974 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.105449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193956
Printed all double excitations greater than 0.048796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3322 %
Double Excitation Contribution : 2.6678 %
||T1||/||T2|| : 6.0403
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 | 17 | | 0.946007 |
| 5 2 | 2 1 | 18 | | -0.240573 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.037971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.032667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3633 %
Double Excitation Contribution : 13.6367 %
||T1||/||T2|| : 2.5166
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 | 18 | | 0.547470 |
| 6 1 | 1 1 | 1 | | 0.707712 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.224134 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.154181 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.075508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.185864
Printed all double excitations greater than 0.073856
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2017557944 5.4900544391
2 0.4580775421 12.4649239949
3 0.7297832960 19.8584136569
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.075297243867212
@@ 6 2 -108.818975496249365
@@ 6 3 -108.547269742327984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3753 %
Double Excitation Contribution (+/-): 0.5079 % / 1.1168 %
||T1||/||T2|| : 7.7814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.980636 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026751 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040534 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051723 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.040493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2840 %
Double Excitation Contribution (+/-): 0.1693 % / 0.5466 %
||T1||/||T2|| : 11.7760
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 | 17 | | 0.939825 |
| 5 2 | 2 1 | 18 | | -0.271396 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003980 |
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007858 |
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008371 |
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004857 |
| 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | 0.003826 |
| 5 2 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004003 |
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008371 |
| 5 2 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.003742 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003680 |
| 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.005138 |
| 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.005361 |
| 5 2 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.005951 |
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | 0.006280 |
| 5 2 1 1 | 2 6 2 2 | 16 13 | (-) 700 | 0.004048 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 704 | 0.003541 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005048 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.013679 |
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003982 |
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.005307 |
| 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | -0.004705 |
| 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.007080 |
| 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | -0.005300 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.004166 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011524 |
| 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.003636 |
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | -0.008799 |
| 5 1 1 2 | 3 6 1 1 | 3 20 | (-) 1086 | -0.004614 |
| 5 1 1 2 | 9 6 1 1 | 9 20 | (-) 1092 | -0.003548 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.016771 |
| 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | 0.004103 |
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | -0.004758 |
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | -0.004675 |
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | -0.003962 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (+) 1383 | -0.003840 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.004351 |
| 5 1 1 2 | 3 11 2 1 | 17 25 | (+) 1385 | -0.004070 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.007261 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.009006 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | -0.010689 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | -0.012166 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | -0.008897 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | -0.008606 |
| 5 1 1 2 | 8 11 2 1 | 22 25 | (+) 1390 | -0.004386 |
| 5 1 1 2 | 8 11 2 1 | 22 25 | (-) 1390 | -0.006080 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | 0.004248 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | 0.004382 |
| 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.004267 |
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | -0.007203 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.009582 |
| 6 1 2 2 | 8 12 1 1 | 36 26 | (+) 1461 | -0.003406 |
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.004778 |
| 7 1 3 2 | 2 6 1 1 | 38 20 | (-) 1121 | 0.003423 |
| 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | 0.004220 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.003649 |
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006348 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.003877 |
| 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.007727 |
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | -0.010932 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008914 |
| 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.004408 |
| 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.004099 |
| 1 1 5 2 | 13 11 1 1 | 57 25 | (-) 1425 | 0.004279 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.010456 |
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004193 |
| 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.005457 |
| 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | 0.006212 |
| 6 1 1 1 | 2 10 1 2 | 2 23 | (-) 3048 | 0.003406 |
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | 0.004958 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.005467 |
| 6 1 1 1 | 4 11 2 2 | 12 24 | (+) 3098 | -0.003742 |
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.005085 |
| 6 1 1 1 | 5 11 2 2 | 13 24 | (+) 3099 | 0.005209 |
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.009580 |
| 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.005051 |
| 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | -0.007717 |
| 6 1 1 1 | 5 12 2 2 | 13 25 | (-) 3139 | -0.003494 |
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.007853 |
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008721 |
| 5 1 2 1 | 11 1 1 1 | 27 1 | (-) 2193 | -0.003910 |
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.004599 |
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | -0.004147 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.004312 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.004102 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005003 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003768 |
| 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | -0.003733 |
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.005128 |
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005714 |
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.003577 |
| 5 1 2 1 | 1 11 1 2 | 17 24 | (-) 3103 | -0.003845 |
| 5 1 2 1 | 3 11 1 2 | 19 24 | (+) 3105 | -0.003431 |
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.007177 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (+) 3153 | -0.004878 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008149 |
| 5 1 2 1 | 14 12 1 2 | 30 25 | (+) 3156 | 0.004046 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.011347 |
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.009653 |
| 2 1 5 1 | 1 12 1 1 | 34 12 | (-) 2640 | -0.003658 |
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.004775 |
| 2 1 5 1 | 6 11 1 2 | 39 24 | (-) 3125 | 0.005910 |
| 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004021 |
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.006216 |
| 6 2 1 2 | 7 2 2 1 | 15 28 | (-) 3261 | -0.003731 |
| 6 2 1 2 | 8 4 1 1 | 8 30 | (-) 3334 | 0.003621 |
| 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.004121 |
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.005555 |
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.003822 |
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.005555 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.003910 |
| 2 5 5 5 | 4 7 1 1 | 37 47 | (-) 4043 | 0.004107 |
| 7 4 1 1 | 7 1 1 1 | 7 1 | (-) 4333 | -0.003938 |
| 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.003838 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005099 |
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.006599 |
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.008091 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005003 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003768 |
| 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.003825 |
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005631 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.011296 |
| 7 3 2 1 | 4 4 1 2 | 10 11 | (-) 5506 | 0.004018 |
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | -0.004795 |
| 7 3 2 1 | 5 5 1 2 | 11 12 | (-) 5532 | 0.003562 |
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | -0.004735 |
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | -0.007425 |
| 6 3 3 1 | 4 3 1 2 | 18 10 | (-) 5489 | -0.003572 |
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.007340 |
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.005537 |
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | -0.004087 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.004833 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.004107 |
| 6 1 3 3 | 8 5 1 1 | 22 22 | (+) 5793 | -0.004070 |
| 6 1 3 3 | 8 5 1 1 | 22 22 | (-) 5793 | 0.003675 |
| 4 1 5 3 | 1 8 1 1 | 23 25 | (+) 5869 | -0.003406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.003385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9395 %
Double Excitation Contribution (+/-): 0.5374 % / 2.5231 %
||T1||/||T2|| : 5.6280
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 | 18 | | 0.199802 |
| 6 1 | 1 1 | 1 | | 0.913861 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.037826 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.044507 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.091533 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.043663 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.043832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034989
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2380621392 6.4780003354
2 0.5054778663 13.7547524291
3 0.7494192954 20.3927363816
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.038990899114879
@@ 7 2 -108.771575172023134
@@ 7 3 -108.527633742902623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0473 %
Double Excitation Contribution : 5.9527 %
||T1||/||T2|| : 3.9748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.960551 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | -0.055506 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071654 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.105449 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.126974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.193956
Printed all double excitations greater than 0.048796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3322 %
Double Excitation Contribution : 2.6678 %
||T1||/||T2|| : 6.0403
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 | 20 | | 0.946007 |
| 5 3 | 2 1 | 21 | | -0.240573 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.037971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.032667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3633 %
Double Excitation Contribution : 13.6367 %
||T1||/||T2|| : 2.5166
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 | 21 | | 0.547470 |
| 7 1 | 1 1 | 1 | | 0.707712 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.154181 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.224134 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.075508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.185864
Printed all double excitations greater than 0.073856
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2017557944 5.4900544391
2 0.4580775421 12.4649239949
3 0.7297832960 19.8584136569
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.075297243867226
@@ 7 2 -108.818975496249365
@@ 7 3 -108.547269742327984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3753 %
Double Excitation Contribution (+/-): 0.5079 % / 1.1168 %
||T1||/||T2|| : 7.7814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.980636 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026751 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.040493 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051723 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2840 %
Double Excitation Contribution (+/-): 0.1693 % / 0.5466 %
||T1||/||T2|| : 11.7760
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 | 20 | | 0.939825 |
| 5 3 | 2 1 | 21 | | -0.271396 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.003980 |
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.007858 |
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008371 |
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008371 |
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | 0.004857 |
| 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003826 |
| 5 3 1 1 | 11 1 2 1 | 25 1 | (-) 25 | 0.004003 |
| 5 3 1 1 | 12 2 1 1 | 12 2 | (-) 69 | 0.003742 |
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003680 |
| 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.005138 |
| 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.005361 |
| 5 3 1 1 | 8 4 2 2 | 22 11 | (-) 592 | 0.005951 |
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | 0.006280 |
| 5 3 1 1 | 5 6 2 2 | 19 13 | (-) 703 | 0.004048 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 707 | 0.003541 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.005048 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.013679 |
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.003982 |
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.005307 |
| 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | -0.004705 |
| 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | -0.007080 |
| 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | -0.005300 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.004166 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.011524 |
| 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.003636 |
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.009006 |
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | -0.012166 |
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | -0.008606 |
| 5 1 1 3 | 6 3 1 1 | 6 20 | (-) 1089 | -0.006080 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.004833 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.009582 |
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.004778 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.003649 |
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006348 |
| 5 1 1 3 | 1 8 2 1 | 15 25 | (+) 1383 | 0.004070 |
| 5 1 1 3 | 1 8 2 1 | 15 25 | (-) 1383 | -0.003548 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.003877 |
| 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.007727 |
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | -0.010932 |
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | -0.008799 |
| 5 1 1 3 | 11 8 2 1 | 25 25 | (-) 1393 | -0.004614 |
| 5 1 1 3 | 3 9 1 1 | 3 26 | (-) 1428 | 0.003423 |
| 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | 0.004220 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008914 |
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | -0.004675 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.016771 |
| 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | 0.004103 |
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | -0.004758 |
| 6 1 2 3 | 6 9 1 1 | 34 26 | (+) 1459 | 0.003406 |
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | -0.003962 |
| 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.004099 |
| 7 1 3 3 | 5 3 1 1 | 41 20 | (-) 1124 | 0.004279 |
| 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | 0.004382 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.004351 |
| 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.004267 |
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | -0.007203 |
| 6 4 1 1 | 6 1 2 1 | 14 1 | (-) 2180 | -0.003938 |
| 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.003838 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005003 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003768 |
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005099 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.010456 |
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004193 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.011347 |
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | -0.004147 |
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.005555 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.004312 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.004102 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005003 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003768 |
| 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | -0.003733 |
| 3 1 5 1 | 1 1 1 1 | 34 1 | (-) 3120 | -0.003910 |
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.004599 |
| 3 1 5 1 | 1 12 1 1 | 34 12 | (-) 3560 | -0.003658 |
| 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.005457 |
| 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | 0.006212 |
| 7 2 1 2 | 4 1 1 1 | 4 27 | (-) 4130 | 0.003406 |
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | 0.004958 |
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.004775 |
| 7 2 1 2 | 6 2 2 1 | 14 28 | (+) 4180 | -0.003742 |
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.005085 |
| 7 2 1 2 | 7 2 2 1 | 15 28 | (+) 4181 | 0.005209 |
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.009580 |
| 7 2 1 2 | 1 3 1 1 | 1 29 | (-) 4207 | 0.005910 |
| 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004021 |
| 7 2 1 2 | 7 3 2 1 | 15 29 | (-) 4221 | -0.003494 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.006599 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.007853 |
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.006216 |
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008721 |
| 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.005051 |
| 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | -0.007717 |
| 8 2 2 2 | 3 2 1 1 | 19 28 | (-) 4185 | -0.003845 |
| 8 2 2 2 | 1 6 1 1 | 17 32 | (-) 4343 | -0.003731 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.005467 |
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.005128 |
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005714 |
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.003577 |
| 5 2 3 2 | 2 2 1 1 | 21 28 | (+) 4187 | -0.003431 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.008091 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.009653 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (+) 4235 | -0.004878 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008149 |
| 5 2 3 2 | 13 3 1 1 | 32 29 | (+) 4238 | 0.004046 |
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.005555 |
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.003822 |
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.007177 |
| 7 3 1 3 | 3 1 1 1 | 3 34 | (-) 4409 | 0.003621 |
| 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.004121 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.003910 |
| 3 5 5 5 | 4 7 1 1 | 37 47 | (-) 4963 | 0.004107 |
| 8 2 1 1 | 3 4 2 2 | 6 11 | (-) 5502 | 0.003675 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.004107 |
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | 0.010689 |
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | 0.008897 |
| 8 1 1 2 | 1 9 2 1 | 4 23 | (+) 5800 | 0.004386 |
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.007340 |
| 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.003825 |
| 7 1 2 2 | 4 9 1 1 | 10 23 | (-) 5806 | -0.003572 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.011296 |
| 7 1 2 2 | 8 9 1 1 | 14 23 | (-) 5810 | 0.004018 |
| 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.004408 |
| 7 1 2 2 | 6 10 1 1 | 12 24 | (-) 5833 | -0.003562 |
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | -0.007425 |
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005631 |
| 6 1 3 2 | 8 8 1 1 | 22 22 | (+) 5793 | 0.003840 |
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | -0.004795 |
| 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | -0.004248 |
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | -0.004735 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (+) 5795 | -0.004070 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.005537 |
| 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.007261 |
| 4 1 5 2 | 3 11 1 1 | 25 25 | (+) 5871 | -0.003406 |
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | 0.004087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.003385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9395 %
Double Excitation Contribution (+/-): 0.5374 % / 2.5231 %
||T1||/||T2|| : 5.6280
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 | 21 | | 0.199802 |
| 7 1 | 1 1 | 1 | | 0.913861 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.037826 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.043663 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.091533 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.044507 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.043832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034989
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2437488352 6.6327432054
2 0.2716458851 7.3918605481
3 0.8850436677 24.0832632842
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.033304203103725
@@ 8 2 -109.005407153221768
@@ 8 3 -108.392009370611817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6445 %
Double Excitation Contribution : 2.3555 %
||T1||/||T2|| : 6.4384
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 | 15 | | -0.693163 |
| 7 2 | 1 1 | 7 | | 0.693168 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.032838 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.032839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197630
Printed all double excitations greater than 0.030695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1512 %
Double Excitation Contribution : 2.8488 %
||T1||/||T2|| : 5.8398
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 | 15 | | 0.692534 |
| 7 2 | 1 1 | 7 | | 0.692529 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.034274 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.034273 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.042702 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.042702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.197131
Printed all double excitations greater than 0.033757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5412 %
Double Excitation Contribution : 7.4588 %
||T1||/||T2|| : 3.5223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.674886 |
| 7 2 | 2 1 | 8 | | 0.674894 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.083450 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.098011 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.098008 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.083451 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.058961 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.058965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.192397
Printed all double excitations greater than 0.054622
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2025564898 5.5118424692
2 0.2407704190 6.5516963782
3 0.8795309865 23.9332555970
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.074496548470606
@@ 8 2 -109.036282619293942
@@ 8 3 -108.397522051850004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3310 %
Double Excitation Contribution (+/-): 0.1651 % / 0.5039 %
||T1||/||T2|| : 12.1849
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 | 15 | | 0.697093 |
| 7 2 | 1 1 | 7 | | 0.697097 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.016651 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.016651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.016359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1204 %
Double Excitation Contribution (+/-): 0.1990 % / 0.6806 %
||T1||/||T2|| : 10.6152
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 | 15 | | 0.698283 |
| 7 2 | 1 1 | 7 | | -0.698271 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.019246 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.019243 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.021211 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.021211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0463 %
Double Excitation Contribution (+/-): 0.3869 % / 1.5668 %
||T1||/||T2|| : 7.0842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.692153 |
| 7 2 | 2 1 | 8 | | 0.692135 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.036417 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.043685 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.043689 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.036414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.027955
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.2770530383068461
Iter. 1: Coupled cluster CCSD energy : -109.1002876268358079
Iter. 2: Coupled cluster CCSD energy : -109.1648636584896082
Iter. 3: Coupled cluster CCSD energy : -109.1701876657048871
Iter. 4: Coupled cluster CCSD energy : -109.1755872085600032
Iter. 5: Coupled cluster CCSD energy : -109.1770653299204952
Iter. 6: Coupled cluster CCSD energy : -109.1774014118425811
Iter. 7: Coupled cluster CCSD energy : -109.1775077516668233
Iter. 8: Coupled cluster CCSD energy : -109.1775359521949866
Iter. 9: Coupled cluster CCSD energy : -109.1775343204540718
Iter. 10: Coupled cluster CCSD energy : -109.1775354389645827
Iter. 11: Coupled cluster CCSD energy : -109.1775342402231104
Iter. 12: Coupled cluster CCSD energy : -109.1775347356481944
Iter. 13: Coupled cluster CCSD energy : -109.1775345216755113
Iter. 14: Coupled cluster CCSD energy : -109.1775345538843567
Iter. 15: Coupled cluster CCSD energy : -109.1775345636662280
CCSD energy converged to within 0.10D-07 is -109.177534563666
Final 2-norm of the CC vector function: 9.80785858D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7184201250
Total RSTAR energy: -109.2770530383
Total CCSD energy: -109.1775345637
+--------------------------------------------+
! 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: 6915
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 0.3480973902 9.4722118275
2 0.4093485094 11.1389395660
3 0.4876034994 13.2683661636
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.829437173456910
@@ 1 2 -108.768186054232586
@@ 1 3 -108.689931064291642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0208 %
Double Excitation Contribution : 98.9792 %
||T1||/||T2|| : 0.1016
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 | | 0.061160 |
| 2 2 | 2 1 | 28 | | -0.023990 |
| 3 3 | 1 1 | 34 | | 0.061159 |
| 3 3 | 2 1 | 35 | | -0.023989 |
| 5 5 | 1 1 | 41 | | -0.031382 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.388409 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.388407 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.761656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.020207
Printed all double excitations greater than 0.198977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0260 %
Double Excitation Contribution : 99.9740 %
||T1||/||T2|| : 0.0161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | -0.011397 |
| 3 3 | 5 1 | 38 | | -0.011395 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282204 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.564402 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282210 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282202 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.564401 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.003223
Printed all double excitations greater than 0.199974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6742 %
Double Excitation Contribution : 96.3258 %
||T1||/||T2|| : 0.1953
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 | | -0.127032 |
| 2 2 | 2 1 | 28 | | 0.044121 |
| 3 3 | 1 1 | 34 | | 0.127036 |
| 3 3 | 2 1 | 35 | | -0.044122 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.324313 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.324312 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.579245 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.579238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.038336
Printed all double excitations greater than 0.196291
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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 0.5397211976 14.6865608742
2 0.6076465343 16.5349033094
3 0.6143693033 16.7178391592
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.637813366064918
@@ 1 2 -108.569888029339353
@@ 1 3 -108.563165260355191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7155 %
Double Excitation Contribution (+/-): 74.1750 % / 13.1095 %
||T1||/||T2|| : 0.3817
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 | | 0.195448 |
| 3 3 | 1 1 | 34 | | 0.195448 |
| 5 5 | 1 1 | 41 | | 0.190007 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.214223 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.214223 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.808456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.071318
Printed all double excitations greater than 0.186852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8198 %
Double Excitation Contribution (+/-): 0.6048 % / 5.5755 %
||T1||/||T2|| : 3.8962
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 | | 0.756834 |
| 5 5 | 1 1 | 41 | | -0.533628 |
| 5 5 | 2 1 | 42 | | 0.242330 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.052708 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.052708 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.053864 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.124762 |
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | -0.050991 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.124762 |
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | -0.050991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.193721
Printed all double excitations greater than 0.049720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7146 %
Double Excitation Contribution (+/-): 0.6233 % / 16.6622 %
||T1||/||T2|| : 2.1875
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 | | 0.650650 |
| 5 5 | 1 1 | 41 | | 0.596893 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.259521 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.259521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.181895
Printed all double excitations greater than 0.083151
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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 0.4066914638 11.0666376765
2 0.5215474190 14.1920272029
3 0.5502702830 14.9736160900
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.770843099861139
@@ 2 2 -108.655987144638075
@@ 2 3 -108.627264280668555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5968 %
Double Excitation Contribution : 56.4032 %
||T1||/||T2|| : 0.8792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.646706 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.565708 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.182335 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.393208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.132056
Printed all double excitations greater than 0.150204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.4719 %
Double Excitation Contribution : 61.5281 %
||T1||/||T2|| : 0.7907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.612101 |
+-----------------------------------------------------------------------------+
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.470701 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.525205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.124051
Printed all double excitations greater than 0.156880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.3952 %
Double Excitation Contribution : 78.6048 %
||T1||/||T2|| : 0.5217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.443097 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.483771 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.185714 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.654639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.092510
Printed all double excitations greater than 0.177319
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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 0.3745239777 10.1913158540
2 0.4118747054 11.2076808551
3 0.4740767925 12.9002857467
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.803010585929712
@@ 2 2 -108.765659858261230
@@ 2 3 -108.703457771130061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1468 %
Double Excitation Contribution (+/-): 0.1316 % / 5.7216 %
||T1||/||T2|| : 4.0106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.957593 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.143408 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.050422 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.131284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194059
Printed all double excitations greater than 0.048387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4346 %
Double Excitation Contribution (+/-): 11.1764 % / 85.3890 %
||T1||/||T2|| : 0.1886
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 | | -0.042030 |
| 2 1 | 1 2 | 8 | | 0.137090 |
| 2 1 | 2 2 | 9 | | -0.044490 |
| 6 5 | 1 1 | 31 | | 0.095064 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.617201 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.323202 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.643625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.037066
Printed all double excitations greater than 0.196535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3771 %
Double Excitation Contribution (+/-): 35.4543 % / 42.1685 %
||T1||/||T2|| : 0.5369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.463288 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.581725 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489566 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.382498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.094609
Printed all double excitations greater than 0.176208
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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 0.4066914638 11.0666376765
2 0.5215474190 14.1920272029
3 0.5502702830 14.9736160900
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.770843099861125
@@ 3 2 -108.655987144638075
@@ 3 3 -108.627264280668541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5968 %
Double Excitation Contribution : 56.4032 %
||T1||/||T2|| : 0.8792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.646706 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.182335 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.565708 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.393208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.132056
Printed all double excitations greater than 0.150204
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.4719 %
Double Excitation Contribution : 61.5281 %
||T1||/||T2|| : 0.7907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.612101 |
+-----------------------------------------------------------------------------+
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.525205 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.470701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.124051
Printed all double excitations greater than 0.156880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.3952 %
Double Excitation Contribution : 78.6048 %
||T1||/||T2|| : 0.5217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.443097 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.185714 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.483771 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.654639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.092510
Printed all double excitations greater than 0.177319
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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 0.3745239777 10.1913158540
2 0.4118747054 11.2076808551
3 0.4740767925 12.9002857467
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.803010585929712
@@ 3 2 -108.765659858261230
@@ 3 3 -108.703457771130061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1468 %
Double Excitation Contribution (+/-): 0.1316 % / 5.7216 %
||T1||/||T2|| : 4.0106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.957593 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.143408 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.050422 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.131284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194059
Printed all double excitations greater than 0.048387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4346 %
Double Excitation Contribution (+/-): 11.1764 % / 85.3890 %
||T1||/||T2|| : 0.1886
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 | | -0.042030 |
| 3 1 | 1 2 | 8 | | 0.137090 |
| 3 1 | 2 2 | 9 | | -0.044490 |
| 7 5 | 1 1 | 31 | | 0.095064 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.617201 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.323202 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.643625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.037066
Printed all double excitations greater than 0.196535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3771 %
Double Excitation Contribution (+/-): 35.4543 % / 42.1685 %
||T1||/||T2|| : 0.5369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.463288 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.489566 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.581725 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.382498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.094609
Printed all double excitations greater than 0.176208
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
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 0.4876034169 13.2683639205
2 0.4901789911 13.3384488574
3 0.5315298301 14.4636624267
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.689931146722444
@@ 4 2 -108.687355572604289
@@ 4 3 -108.646004733537126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9402 %
Double Excitation Contribution : 98.0598 %
||T1||/||T2|| : 0.1407
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 | | 0.092313 |
| 2 3 | 2 1 | 15 | | -0.032063 |
| 3 2 | 1 1 | 7 | | 0.092313 |
| 3 2 | 2 1 | 8 | | -0.032063 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.656649 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.656507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.027858
Printed all double excitations greater than 0.198050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5373 %
Double Excitation Contribution : 96.4627 %
||T1||/||T2|| : 0.1915
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 | | 0.124145 |
| 2 3 | 2 1 | 15 | | -0.043859 |
| 3 2 | 1 1 | 7 | | 0.124144 |
| 3 2 | 2 1 | 8 | | -0.043859 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.636831 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.636687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.037616
Printed all double excitations greater than 0.196431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4197 %
Double Excitation Contribution : 94.5803 %
||T1||/||T2|| : 0.2394
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 | | -0.156049 |
| 2 3 | 2 1 | 15 | | 0.048553 |
| 3 2 | 1 1 | 7 | | 0.156049 |
| 3 2 | 2 1 | 8 | | -0.048553 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.465751 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.465764 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.465751 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.465764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.046560
Printed all double excitations greater than 0.194505
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
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 0.3463414621 9.4244305919
2 0.4058022712 11.0424415162
3 0.5088648126 13.8469159274
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.831193101607354
@@ 4 2 -108.771732292419870
@@ 4 3 -108.668669751035509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2566 %
Double Excitation Contribution (+/-): 0.0708 % / 99.6726 %
||T1||/||T2|| : 0.0507
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 | | -0.032725 |
| 3 2 | 1 1 | 7 | | -0.032725 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.491879 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.484178 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.491879 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.484178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.010132
Printed all double excitations greater than 0.199743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9793 %
Double Excitation Contribution (+/-): 0.1664 % / 98.8543 %
||T1||/||T2|| : 0.0994
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 | | -0.066596 |
| 3 2 | 1 1 | 7 | | 0.066596 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.498791 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.474404 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.498791 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.474404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.019792
Printed all double excitations greater than 0.199018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3460 %
Double Excitation Contribution (+/-): 6.1664 % / 81.4875 %
||T1||/||T2|| : 0.3753
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 | | 0.231757 |
| 2 3 | 2 1 | 15 | | -0.084267 |
| 3 2 | 1 1 | 7 | | -0.231757 |
| 3 2 | 2 1 | 8 | | 0.084267 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.320508 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.388313 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.410721 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.388313 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.410721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.070274
Printed all double excitations greater than 0.187247
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
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 0.2133396143 5.8052662123
2 0.3573734014 9.7246249317
3 0.5978007570 16.2669860808
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.964194949351324
@@ 5 2 -108.820161162275653
@@ 5 3 -108.579733806625413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5014 %
Double Excitation Contribution : 4.4986 %
||T1||/||T2|| : 4.6075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.685660 |
| 7 3 | 1 1 | 37 | | 0.685660 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.048337 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.066546 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.066546 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.048337 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.043315 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.057622 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.043315 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.057622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7761 %
Double Excitation Contribution : 4.2239 %
||T1||/||T2|| : 4.7618
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 | | -0.577220 |
| 5 1 | 2 2 | 16 | | 0.252506 |
| 6 2 | 1 1 | 29 | | 0.521497 |
| 7 3 | 1 1 | 37 | | 0.521497 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.043520 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.043520 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049720 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.049720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195731
Printed all double excitations greater than 0.041104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5205 %
Double Excitation Contribution : 6.4795 %
||T1||/||T2|| : 3.7991
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 | | 0.772522 |
| 5 1 | 2 2 | 16 | | 0.239254 |
| 6 2 | 1 1 | 29 | | 0.311307 |
| 7 3 | 1 1 | 37 | | 0.311307 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.053527 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.062320 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.077980 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.077980 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.054397 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.061903 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.054397 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.061903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.193412
Printed all double excitations greater than 0.050910
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
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 0.0790424227 2.1508537326
2 0.1408780808 3.8334875837
3 0.3977705642 10.8238876510
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.098492140980468
@@ 5 2 -109.036656482855633
@@ 5 3 -108.779763999422897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4169 %
Double Excitation Contribution (+/-): 0.1662 % / 0.4169 %
||T1||/||T2|| : 13.0575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.693579 |
| 7 3 | 1 1 | 37 | | 0.693579 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005632 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005632 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.005045 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005445 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006837 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005023 |
| 7 1 3 1 | 5 2 1 2 | 41 15 | (-) 839 | -0.003153 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005045 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005445 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006837 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005023 |
| 1 1 5 1 | 4 2 1 2 | 48 15 | (-) 846 | -0.003153 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005603 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003242 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003490 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004475 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004250 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003549 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004430 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004711 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.007776 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003490 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003549 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004430 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004711 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003543 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003106 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009376 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005603 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009418 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003835 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008946 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003960 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.007776 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004475 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004250 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003242 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004317 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004317 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003121 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003126 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007345 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003720 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005102 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005102 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004549 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011583 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004203 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003706 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004063 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011583 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004063 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003605 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004124 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003183 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003446 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003483 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003778 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.004003 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005037 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004972 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003250 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006489 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004108 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012037 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003386 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013561 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003834 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012037 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003250 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007991 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004108 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004233 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003923 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003121 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003126 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007345 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011583 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003483 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003778 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005102 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004549 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004063 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003720 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011583 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004203 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003706 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004063 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004124 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003183 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003605 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003446 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005102 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003250 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012037 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.004003 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006489 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005037 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.004972 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003250 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007991 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004108 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013561 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012037 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003386 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004108 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003834 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004233 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003923 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.009376 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009418 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003835 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008946 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003960 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003543 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.003054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3225 %
Double Excitation Contribution (+/-): 0.0903 % / 0.5871 %
||T1||/||T2|| : 12.1082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.696792 |
| 7 3 | 1 1 | 37 | | -0.696792 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.018352 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.018352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7394 %
Double Excitation Contribution (+/-): 0.2057 % / 1.0549 %
||T1||/||T2|| : 8.8503
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 | | 0.926255 |
| 5 1 | 2 2 | 16 | | -0.321064 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.035607 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.035607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022455
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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 0.2124960894 5.7823127304
2 0.4489305127 12.2160206649
3 0.6434813646 17.5100186448
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.965038474315733
@@ 6 2 -108.728604050958367
@@ 6 3 -108.534053199040230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4424 %
Double Excitation Contribution : 5.5576 %
||T1||/||T2|| : 4.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.963040 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059589 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.127386 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.075019 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.050242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194363
Printed all double excitations greater than 0.047149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7879 %
Double Excitation Contribution : 4.2121 %
||T1||/||T2|| : 4.7688
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 | 17 | | 0.928851 |
| 5 2 | 2 1 | 18 | | -0.265251 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.069801 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.043725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195743
Printed all double excitations greater than 0.041047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.9890 %
Double Excitation Contribution : 48.0110 %
||T1||/||T2|| : 1.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.684654 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.506116 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.181642 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.347573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.144207
Printed all double excitations greater than 0.138580
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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 0.1686833153 4.5901065032
2 0.3999961659 10.8844493516
3 0.6458987677 17.5757995283
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.008851248337962
@@ 6 2 -108.777538397810517
@@ 6 3 -108.531635795978573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7596 %
Double Excitation Contribution (+/-): 0.1930 % / 1.0475 %
||T1||/||T2|| : 8.9228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.982238 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.022673 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.030268 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.044766 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0601 %
Double Excitation Contribution (+/-): 0.1241 % / 0.8158 %
||T1||/||T2|| : 10.2663
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 | 17 | | 0.931686 |
| 5 2 | 2 1 | 18 | | -0.295817 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.026927 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.021483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.0777 %
Double Excitation Contribution (+/-): 2.0083 % / 25.9140 %
||T1||/||T2|| : 1.6067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.821605 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.229935 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.113985 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.130413 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.390248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.169797
Printed all double excitations greater than 0.105683
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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 0.2124960894 5.7823127304
2 0.4489305127 12.2160206649
3 0.6434813646 17.5100186448
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.965038474315733
@@ 7 2 -108.728604050958367
@@ 7 3 -108.534053199040230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4424 %
Double Excitation Contribution : 5.5576 %
||T1||/||T2|| : 4.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.963040 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.059589 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.075019 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.127386 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.050242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194363
Printed all double excitations greater than 0.047149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7879 %
Double Excitation Contribution : 4.2121 %
||T1||/||T2|| : 4.7688
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 | 20 | | 0.928851 |
| 5 3 | 2 1 | 21 | | -0.265251 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.069801 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.043725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195743
Printed all double excitations greater than 0.041047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.9890 %
Double Excitation Contribution : 48.0110 %
||T1||/||T2|| : 1.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.684654 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.181642 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.506116 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.347573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.144207
Printed all double excitations greater than 0.138580
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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 0.1686833153 4.5901065032
2 0.3999961659 10.8844493516
3 0.6458987677 17.5757995283
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.008851248337962
@@ 7 2 -108.777538397810517
@@ 7 3 -108.531635795978573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7596 %
Double Excitation Contribution (+/-): 0.1930 % / 1.0475 %
||T1||/||T2|| : 8.9228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.982238 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.022673 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.044766 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025568 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.030268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0601 %
Double Excitation Contribution (+/-): 0.1241 % / 0.8158 %
||T1||/||T2|| : 10.2663
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 | 20 | | 0.931686 |
| 5 3 | 2 1 | 21 | | -0.295817 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.026927 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.021483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.0777 %
Double Excitation Contribution (+/-): 2.0083 % / 25.9140 %
||T1||/||T2|| : 1.6067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.821605 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.130413 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.113985 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.229935 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.390248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.169797
Printed all double excitations greater than 0.105683
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
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 0.1913234396 5.2061756223
2 0.2133396683 5.8052676802
3 0.8342300896 22.7005554869
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.986211124104855
@@ 8 2 -108.964194895406976
@@ 8 3 -108.343304474093870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9269 %
Double Excitation Contribution : 3.0731 %
||T1||/||T2|| : 5.6160
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 | 15 | | -0.690053 |
| 7 2 | 1 1 | 7 | | 0.690053 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.035377 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.035377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196903
Printed all double excitations greater than 0.035061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5015 %
Double Excitation Contribution : 4.4985 %
||T1||/||T2|| : 4.6076
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 | 15 | | 0.685661 |
| 7 2 | 1 1 | 7 | | 0.685661 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.043317 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.057621 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.043317 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.057621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195450
Printed all double excitations greater than 0.042419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3607 %
Double Excitation Contribution : 18.6393 %
||T1||/||T2|| : 2.0893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.631286 |
| 7 2 | 2 1 | 8 | | 0.631290 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.106909 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.126757 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.126757 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.106909 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.088303 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.088303 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.117380 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.142730 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.142730 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.117379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.180400
Printed all double excitations greater than 0.086347
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
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 0.1408778134 3.8334803081
2 0.1786301947 4.8607748599
3 0.7416705435 20.1818821158
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.036656750227891
@@ 8 2 -108.998904368949255
@@ 8 3 -108.435864020189328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3225 %
Double Excitation Contribution (+/-): 0.0903 % / 0.5872 %
||T1||/||T2|| : 12.1080
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 | 15 | | 0.696791 |
| 7 2 | 1 1 | 7 | | 0.696791 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005622 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005622 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005270 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005466 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005270 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005466 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.007240 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004984 |
| 5 3 1 2 | 12 1 1 1 | 12 7 | (-) 354 | -0.003302 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.007240 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004984 |
| 5 3 1 2 | 5 1 2 1 | 19 7 | (-) 361 | -0.003302 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.009554 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007318 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.015552 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009091 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004056 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004157 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007026 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007026 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004157 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.015552 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009091 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004056 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.009554 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007318 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.004031 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.004031 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007086 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011796 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003770 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003696 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004002 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004131 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003702 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004271 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003755 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003885 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003735 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004545 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.004170 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004822 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006411 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005652 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.014076 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003895 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003560 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011935 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004188 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003325 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005154 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003433 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004000 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004118 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004058 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003892 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007086 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003702 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004545 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004002 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004271 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003755 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011796 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004131 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003735 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003885 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003770 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003696 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006411 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.004170 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004822 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003560 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003325 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005652 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004000 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.014076 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004188 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005154 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003433 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011935 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004118 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003895 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004058 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003892 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005414 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006293 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006734 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003542 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005357 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.009640 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006461 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004824 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008775 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006947 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003447 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004188 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005057 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004334 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.003943 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005414 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006293 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.009640 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006461 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004824 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003542 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006734 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006947 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003447 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004188 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005057 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004334 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.003943 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008775 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.003292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9068 %
Double Excitation Contribution (+/-): 0.1076 % / 0.9856 %
||T1||/||T2|| : 9.5118
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 | 15 | | 0.696915 |
| 7 2 | 1 1 | 7 | | -0.696914 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.021387 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.028742 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.021387 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.028742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2986 %
Double Excitation Contribution (+/-): 0.6283 % / 96.0730 %
||T1||/||T2|| : 0.1847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.067891 |
| 6 3 | 2 1 | 16 | | -0.043149 |
| 7 2 | 2 1 | 8 | | -0.043153 |
| 8 1 | 1 2 | 4 | | -0.152654 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.674124 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.674121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.036324
Printed all double excitations greater than 0.196674
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.1775345636662280
Iter. 1: Coupled cluster CC3 energy : -109.2319531492230027
Iter. 2: Coupled cluster CC3 energy : -109.2178968964965691
Iter. 3: Coupled cluster CC3 energy : -109.2196823507531889
Iter. 4: Coupled cluster CC3 energy : -109.2202641191732795
Iter. 5: Coupled cluster CC3 energy : -109.2205228244124839
Iter. 6: Coupled cluster CC3 energy : -109.2206825557553032
Iter. 7: Coupled cluster CC3 energy : -109.2207218364713697
Iter. 8: Coupled cluster CC3 energy : -109.2207300359361994
Iter. 9: Coupled cluster CC3 energy : -109.2207309773911561
Iter. 10: Coupled cluster CC3 energy : -109.2207306991825249
Iter. 11: Coupled cluster CC3 energy : -109.2207310310537167
Iter. 12: Coupled cluster CC3 energy : -109.2207309841569725
Iter. 13: Coupled cluster CC3 energy : -109.2207310118267287
Iter. 14: Coupled cluster CC3 energy : -109.2207310137856524
CC3 energy converged to within 0.10D-07 is -109.220731013786
Final 2-norm of the CC vector function: 3.98450522D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7184201250
Total RSTAR energy: -109.1775345637
Total CC3 energy: -109.2207310138
+--------------------------------------------+
! 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: 6915
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= 0.487603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2720444938 7.4027072428
2 0.3426970164 9.3252601821
3 0.4033997886 10.9770666369
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.948686519994638
@@ 1 2 -108.878033997339628
@@ 1 3 -108.817331225220073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7064 %
Double Excitation Contribution : 99.2936 %
||T1||/||T2|| : 0.0843
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 | | -0.018039 |
| 2 2 | 1 1 | 27 | | 0.051426 |
| 2 2 | 2 1 | 28 | | -0.020668 |
| 3 3 | 1 1 | 34 | | 0.051426 |
| 3 3 | 2 1 | 35 | | -0.020668 |
| 5 5 | 1 1 | 41 | | -0.016830 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.384453 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.384453 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.762669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.016810
Printed all double excitations greater than 0.199292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0247 %
Double Excitation Contribution : 99.9753 %
||T1||/||T2|| : 0.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | -0.011111 |
| 3 3 | 5 1 | 38 | | -0.011111 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282060 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.564121 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282061 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282060 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.564122 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.003143
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2185 %
Double Excitation Contribution : 99.7815 %
||T1||/||T2|| : 0.0468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 16 | | -0.011285 |
| 2 2 | 1 1 | 27 | | 0.027138 |
| 2 2 | 2 1 | 28 | | -0.012895 |
| 3 3 | 1 1 | 34 | | -0.027138 |
| 3 3 | 2 1 | 35 | | 0.012895 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.224477 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.224476 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.613237 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.613240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.009348
Printed all double excitations greater than 0.199781
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= 0.403400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274744 7.476161
2 0.345118 9.391146
3 0.406784 11.069150
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= 0.406784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274628 7.473017
2 0.345024 9.388580
3 0.406655 11.065640
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= 0.406655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274632 7.473124
2 0.345028 9.388678
3 0.406660 11.065773
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.814071319688352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7172 %
Double Excitation Contribution : 99.2828 %
||T1||/||T2|| : 0.0850
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 | | -0.017795 |
| 2 2 | 1 1 | 27 | | 0.051834 |
| 2 2 | 2 1 | 28 | | -0.020800 |
| 3 3 | 1 1 | 34 | | 0.051834 |
| 3 3 | 2 1 | 35 | | -0.020800 |
| 5 5 | 1 1 | 41 | | -0.017379 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.384581 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.384581 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.762471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.016937
Printed all double excitations greater than 0.199282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0247 %
Double Excitation Contribution : 99.9753 %
||T1||/||T2|| : 0.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | -0.011123 |
| 3 3 | 5 1 | 38 | | -0.011123 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282048 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.564092 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282048 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282046 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.564090 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.003146
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2106 %
Double Excitation Contribution : 99.7894 %
||T1||/||T2|| : 0.0459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 16 | | -0.010758 |
| 2 2 | 1 1 | 27 | | 0.026746 |
| 2 2 | 2 1 | 28 | | -0.012519 |
| 3 3 | 1 1 | 34 | | -0.026746 |
| 3 3 | 2 1 | 35 | | 0.012519 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.218428 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.218428 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.618498 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.618497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.009178
Printed all double excitations greater than 0.199789
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= 0.345028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276515 7.524344
2 0.346718 9.434681
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= 0.346718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276465 7.523009
2 0.346673 9.433449
Converged root to diff. 0.000045 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.874058146378957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7249 %
Double Excitation Contribution : 99.2751 %
||T1||/||T2|| : 0.0854
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 | | -0.017625 |
| 2 2 | 1 1 | 27 | | 0.052121 |
| 2 2 | 2 1 | 28 | | -0.020896 |
| 3 3 | 1 1 | 34 | | 0.052121 |
| 3 3 | 2 1 | 35 | | -0.020896 |
| 5 5 | 1 1 | 41 | | -0.017764 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.384697 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.384697 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.762309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.017028
Printed all double excitations greater than 0.199274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0248 %
Double Excitation Contribution : 99.9752 %
||T1||/||T2|| : 0.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | -0.011129 |
| 3 3 | 5 1 | 38 | | -0.011129 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.282037 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.564072 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.282037 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.282036 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.564072 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.282036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.003148
Printed all double excitations greater than 0.199975
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.276465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278515 7.578768
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278458 7.577219
Converged root to diff. 0.000057 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.942273324042489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7332 %
Double Excitation Contribution : 99.2668 %
||T1||/||T2|| : 0.0859
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 | | -0.017452 |
| 2 2 | 1 1 | 27 | | 0.052428 |
| 2 2 | 2 1 | 28 | | -0.021000 |
| 3 3 | 1 1 | 34 | | 0.052428 |
| 3 3 | 2 1 | 35 | | -0.021000 |
| 5 5 | 1 1 | 41 | | -0.018171 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.384818 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.384818 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.762143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.017126
Printed all double excitations greater than 0.199265
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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= 0.614369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4415622973 12.0155213258
2 0.5336704213 14.5219108755
3 0.5937141208 16.1557830510
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.779168716437482
@@ 1 2 -108.687060592486759
@@ 1 3 -108.627016893020752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7905 %
Double Excitation Contribution (+/-): 81.7659 % / 15.4435 %
||T1||/||T2|| : 0.1694
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 | | 0.061717 |
| 3 3 | 1 1 | 34 | | 0.061717 |
| 5 5 | 1 1 | 41 | | 0.120658 |
| 5 5 | 2 1 | 42 | | -0.039461 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.234826 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.234826 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.840670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9169
Printed all single excitations greater than 0.033410
Printed all double excitations greater than 0.197190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.0023 %
Double Excitation Contribution (+/-): 0.8574 % / 75.1403 %
||T1||/||T2|| : 0.5620
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 | | 0.457540 |
| 5 5 | 2 1 | 42 | | -0.120282 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.568375 |
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.182595 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.568375 |
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.182595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.097984
Printed all double excitations greater than 0.174353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1118 %
Double Excitation Contribution (+/-): 0.4997 % / 2.3885 %
||T1||/||T2|| : 5.7986
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 | | 0.942245 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.059146 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.059146 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.038744 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.038744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033989
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442547 12.042327
2 0.534468 14.543615
3 0.593954 16.162317
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.593954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442537 12.042038
2 0.534461 14.543412
3 0.593953 16.162271
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 -108.626778472956431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8354 %
Double Excitation Contribution (+/-): 81.7317 % / 15.4328 %
||T1||/||T2|| : 0.1708
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 | | 0.063014 |
| 3 3 | 1 1 | 34 | | 0.063014 |
| 5 5 | 1 1 | 41 | | 0.120960 |
| 5 5 | 2 1 | 42 | | -0.039531 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.234741 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.234741 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.840507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9169
Printed all single excitations greater than 0.033678
Printed all double excitations greater than 0.197144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.2132 %
Double Excitation Contribution (+/-): 0.8545 % / 74.9323 %
||T1||/||T2|| : 0.5652
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 | | 0.459609 |
| 5 5 | 2 1 | 42 | | -0.120952 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.567476 |
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.182543 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.567476 |
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.182543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.098414
Printed all double excitations greater than 0.174111
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1250 %
Double Excitation Contribution (+/-): 0.4974 % / 2.3776 %
||T1||/||T2|| : 5.8123
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 | | 0.942206 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.058807 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.058807 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.038727 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.038727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.197104
Printed all double excitations greater than 0.033912
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= 0.534461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.445276 12.116569
2 0.536683 14.603887
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= 0.536683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.445175 12.113837
2 0.536606 14.601791
Converged root to diff. 0.000077 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.684125041230246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9615 %
Double Excitation Contribution (+/-): 81.6345 % / 15.4040 %
||T1||/||T2|| : 0.1747
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 | | 0.066521 |
| 3 3 | 1 1 | 34 | | 0.066521 |
| 5 5 | 1 1 | 41 | | 0.121825 |
| 5 5 | 2 1 | 42 | | -0.039736 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.234516 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.234516 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.840060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9170
Printed all single excitations greater than 0.034418
Printed all double excitations greater than 0.197016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8180 %
Double Excitation Contribution (+/-): 0.8472 % / 74.3347 %
||T1||/||T2|| : 0.5745
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 | | 0.465484 |
| 5 5 | 2 1 | 42 | | -0.122692 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.564950 |
| 5 6 2 1 | 2 1 1 2 | 18 9 | (-) 5058 | 0.182190 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.564950 |
| 5 7 3 1 | 2 1 1 2 | 21 9 | (-) 5935 | 0.182190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.099635
Printed all double excitations greater than 0.173415
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.445175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449135 12.221584
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448970 12.217092
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448976 12.217266
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.771754730355610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1508 %
Double Excitation Contribution (+/-): 81.4879 % / 15.3613 %
||T1||/||T2|| : 0.1804
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 | | 0.071423 |
| 3 3 | 1 1 | 34 | | 0.071424 |
| 5 5 | 1 1 | 41 | | 0.123171 |
| 5 5 | 2 1 | 42 | | -0.040046 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.234154 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.234154 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.839405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9172
Printed all single excitations greater than 0.035501
Printed all double excitations greater than 0.196824
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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= 0.550270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3300299537 8.9805718718
2 0.4390912289 11.9482801335
3 0.4900066844 13.3337601547
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.890701060055207
@@ 2 2 -108.781639784859280
@@ 2 3 -108.730724329384429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6081 %
Double Excitation Contribution : 84.3919 %
||T1||/||T2|| : 0.4301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.382608 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.671496 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211538 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.541130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.079014
Printed all double excitations greater than 0.183730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4989 %
Double Excitation Contribution : 94.5011 %
||T1||/||T2|| : 0.2412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | -0.224185 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.372575 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.810530 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.296168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.046899
Printed all double excitations greater than 0.194423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7300 %
Double Excitation Contribution : 34.2700 %
||T1||/||T2|| : 1.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.799380 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.126466 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.291297 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.201412 |
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.165372 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.212882 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.204881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.162148
Printed all double excitations greater than 0.117081
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= 0.490007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332631 9.051345
2 0.441723 12.019883
3 0.491358 13.370519
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= 0.491358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332572 9.049741
2 0.441666 12.018342
3 0.491337 13.369958
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.729394073298124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0553 %
Double Excitation Contribution : 83.9447 %
||T1||/||T2|| : 0.4373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.388179 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.670162 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210916 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.539017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.080138
Printed all double excitations greater than 0.183243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8594 %
Double Excitation Contribution : 94.1406 %
||T1||/||T2|| : 0.2495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | -0.231807 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.366956 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.809079 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.300261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.048412
Printed all double excitations greater than 0.194052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7902 %
Double Excitation Contribution : 34.2098 %
||T1||/||T2|| : 1.3868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.799911 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.140475 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.281654 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.200523 |
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.165256 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.216370 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.205760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.162222
Printed all double excitations greater than 0.116978
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= 0.441666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334608 9.105151
2 0.443734 12.074614
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= 0.443734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334527 9.102933
2 0.443651 12.072357
Converged root to diff. 0.000083 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.777080027748369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4106 %
Double Excitation Contribution : 83.5894 %
||T1||/||T2|| : 0.4431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.392553 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.669092 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.210477 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.537302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.081020
Printed all double excitations greater than 0.182855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1659 %
Double Excitation Contribution : 93.8341 %
||T1||/||T2|| : 0.2563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | -0.238108 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.362464 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.807768 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.303544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.049662
Printed all double excitations greater than 0.193736
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338684 9.216053
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338536 9.212039
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338542 9.212188
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.882189340606359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.1543 %
Double Excitation Contribution : 82.8457 %
||T1||/||T2|| : 0.4550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.401553 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.666886 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.209569 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.533645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.082835
Printed all double excitations greater than 0.182039
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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= 0.474077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3143868750 8.5549020460
2 0.3369527309 9.1689502224
3 0.3993572994 10.8670649119
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.906344138791411
@@ 2 2 -108.883778282837710
@@ 2 3 -108.821373714352092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8967 %
Double Excitation Contribution (+/-): 9.6971 % / 84.4062 %
||T1||/||T2|| : 0.2503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.105578 |
| 2 1 | 2 2 | 9 | | -0.050421 |
| 6 5 | 1 1 | 31 | | -0.208671 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.583509 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.300516 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.667595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.048566
Printed all double excitations greater than 0.194014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2652 %
Double Excitation Contribution (+/-): 15.0188 % / 30.7160 %
||T1||/||T2|| : 1.0893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.726784 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.216660 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.378301 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.440892 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.206770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.147330
Printed all double excitations greater than 0.135255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0592 %
Double Excitation Contribution (+/-): 9.4892 % / 10.4516 %
||T1||/||T2|| : 2.0037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.881834 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.155656 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.300421 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.128372 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.131139 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.152890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.178952
Printed all double excitations greater than 0.089310
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= 0.399357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317655 8.643838
2 0.339913 9.249498
3 0.400918 10.909535
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= 0.400918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317589 8.642049
2 0.339859 9.248034
3 0.400890 10.908776
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.819840865926054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0294 %
Double Excitation Contribution (+/-): 9.5749 % / 84.3957 %
||T1||/||T2|| : 0.2533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.106524 |
| 2 1 | 2 2 | 9 | | -0.050641 |
| 6 5 | 1 1 | 31 | | -0.211200 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.582357 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.298574 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.668477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.049110
Printed all double excitations greater than 0.193877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4903 %
Double Excitation Contribution (+/-): 14.1820 % / 29.3277 %
||T1||/||T2|| : 1.1394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.741490 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.220627 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.367455 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.430100 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.192293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.150320
Printed all double excitations greater than 0.131924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6479 %
Double Excitation Contribution (+/-): 9.9901 % / 10.3619 %
||T1||/||T2|| : 1.9783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.879638 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.143612 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.308388 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.137937 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.116622 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.164927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.178491
Printed all double excitations greater than 0.090226
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= 0.339859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320110 8.710644
2 0.342078 9.308404
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= 0.342078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320022 8.708247
2 0.342011 9.306593
Converged root to diff. 0.000067 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.878720008692497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1398 %
Double Excitation Contribution (+/-): 9.4862 % / 84.3740 %
||T1||/||T2|| : 0.2558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.107221 |
| 2 1 | 2 2 | 9 | | -0.050818 |
| 6 5 | 1 1 | 31 | | -0.213330 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.581428 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.297155 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.669066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.049557
Printed all double excitations greater than 0.193763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.2134 %
Double Excitation Contribution (+/-): 13.5225 % / 28.2641 %
||T1||/||T2|| : 1.1803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.752680 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.223636 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.358686 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.421425 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.180858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.152595
Printed all double excitations greater than 0.129285
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320902 8.732178
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320867 8.731230
Converged root to diff. 0.000035 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.899864211162111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1443 %
Double Excitation Contribution (+/-): 9.4848 % / 84.3709 %
||T1||/||T2|| : 0.2559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.107491 |
| 2 1 | 2 2 | 9 | | -0.050858 |
| 6 5 | 1 1 | 31 | | -0.213270 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.581379 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.297133 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.669061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.049575
Printed all double excitations greater than 0.193758
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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= 0.550270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3300299537 8.9805718718
2 0.4390912289 11.9482801335
3 0.4900066844 13.3337601547
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.890701060055207
@@ 3 2 -108.781639784859266
@@ 3 3 -108.730724329384429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6081 %
Double Excitation Contribution : 84.3919 %
||T1||/||T2|| : 0.4301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.382608 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211538 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.671496 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.541130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.079014
Printed all double excitations greater than 0.183730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4989 %
Double Excitation Contribution : 94.5011 %
||T1||/||T2|| : 0.2412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | -0.224185 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.372575 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.296168 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.810530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.046899
Printed all double excitations greater than 0.194423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7300 %
Double Excitation Contribution : 34.2700 %
||T1||/||T2|| : 1.3849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.799380 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.291297 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.126466 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.201412 |
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.165372 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.204881 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.212882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.162148
Printed all double excitations greater than 0.117081
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= 0.490007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332631 9.051345
2 0.441723 12.019883
3 0.491358 13.370519
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= 0.491358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.332572 9.049741
2 0.441666 12.018342
3 0.491337 13.369958
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.729394073298124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0553 %
Double Excitation Contribution : 83.9447 %
||T1||/||T2|| : 0.4373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.388179 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210916 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.670162 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.539017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.080138
Printed all double excitations greater than 0.183243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8594 %
Double Excitation Contribution : 94.1406 %
||T1||/||T2|| : 0.2495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | -0.231807 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.366956 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.300261 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.809079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.048412
Printed all double excitations greater than 0.194052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.7902 %
Double Excitation Contribution : 34.2098 %
||T1||/||T2|| : 1.3868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.799911 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.281654 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.140475 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.200523 |
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.165256 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.205760 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.216370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.162222
Printed all double excitations greater than 0.116978
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= 0.441666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334608 9.105151
2 0.443734 12.074614
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= 0.443734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334527 9.102933
2 0.443651 12.072357
Converged root to diff. 0.000083 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.777080027748369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4106 %
Double Excitation Contribution : 83.5894 %
||T1||/||T2|| : 0.4431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.392553 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.210477 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.669092 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.537302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.081020
Printed all double excitations greater than 0.182855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1659 %
Double Excitation Contribution : 93.8341 %
||T1||/||T2|| : 0.2563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | -0.238108 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.362464 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.303544 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.807768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.049662
Printed all double excitations greater than 0.193736
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338684 9.216053
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338536 9.212039
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338542 9.212188
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.882189340606359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.1543 %
Double Excitation Contribution : 82.8457 %
||T1||/||T2|| : 0.4550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.401553 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.209569 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.666886 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.533645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.082835
Printed all double excitations greater than 0.182039
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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= 0.474077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3143868750 8.5549020460
2 0.3369527309 9.1689502224
3 0.3993572994 10.8670649119
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.906344138791411
@@ 3 2 -108.883778282837710
@@ 3 3 -108.821373714352092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8967 %
Double Excitation Contribution (+/-): 9.6971 % / 84.4062 %
||T1||/||T2|| : 0.2503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.105578 |
| 3 1 | 2 2 | 9 | | -0.050421 |
| 7 5 | 1 1 | 31 | | -0.208671 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.583509 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.300516 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.667595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.048566
Printed all double excitations greater than 0.194014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.2652 %
Double Excitation Contribution (+/-): 15.0188 % / 30.7160 %
||T1||/||T2|| : 1.0893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.726784 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.440892 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.216660 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.378301 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.206770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.147330
Printed all double excitations greater than 0.135255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0592 %
Double Excitation Contribution (+/-): 9.4892 % / 10.4516 %
||T1||/||T2|| : 2.0037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.881834 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.128372 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.155656 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.300421 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.152890 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.131139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.178952
Printed all double excitations greater than 0.089310
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= 0.399357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317655 8.643838
2 0.339913 9.249498
3 0.400918 10.909535
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= 0.400918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317589 8.642049
2 0.339859 9.248034
3 0.400890 10.908776
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.819840865926054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.0294 %
Double Excitation Contribution (+/-): 9.5749 % / 84.3957 %
||T1||/||T2|| : 0.2533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.106524 |
| 3 1 | 2 2 | 9 | | -0.050641 |
| 7 5 | 1 1 | 31 | | -0.211200 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.582357 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.298574 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.668477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.049110
Printed all double excitations greater than 0.193877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4903 %
Double Excitation Contribution (+/-): 14.1820 % / 29.3277 %
||T1||/||T2|| : 1.1394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.741490 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.430100 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.220627 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.367455 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.192293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.150320
Printed all double excitations greater than 0.131924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6479 %
Double Excitation Contribution (+/-): 9.9901 % / 10.3619 %
||T1||/||T2|| : 1.9783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.879638 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.137937 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.143612 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.308388 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.164927 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.116622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.178491
Printed all double excitations greater than 0.090226
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= 0.339859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320110 8.710644
2 0.342078 9.308404
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= 0.342078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320022 8.708247
2 0.342011 9.306593
Converged root to diff. 0.000067 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.878720008692497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1398 %
Double Excitation Contribution (+/-): 9.4862 % / 84.3740 %
||T1||/||T2|| : 0.2558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.107221 |
| 3 1 | 2 2 | 9 | | -0.050818 |
| 7 5 | 1 1 | 31 | | -0.213330 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.581428 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.297155 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.669066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.049557
Printed all double excitations greater than 0.193763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.2134 %
Double Excitation Contribution (+/-): 13.5225 % / 28.2641 %
||T1||/||T2|| : 1.1803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.752680 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.421425 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.223636 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.358686 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.180858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.152595
Printed all double excitations greater than 0.129285
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320902 8.732178
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320867 8.731230
Converged root to diff. 0.000035 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.899864211162111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1443 %
Double Excitation Contribution (+/-): 9.4848 % / 84.3709 %
||T1||/||T2|| : 0.2559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.107491 |
| 3 1 | 2 2 | 9 | | -0.050858 |
| 7 5 | 1 1 | 31 | | -0.213270 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.581379 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.297133 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.669061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.049575
Printed all double excitations greater than 0.193758
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
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= 0.531530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3413762017 9.2893189833
2 0.4015289184 10.9261576698
3 0.4172594342 11.3542067789
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.879354812134679
@@ 4 2 -108.819202095392740
@@ 4 3 -108.803471579597158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0187 %
Double Excitation Contribution : 99.9813 %
||T1||/||T2|| : 0.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.009672 |
| 3 2 | 5 1 | 11 | | -0.009670 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.491292 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.491261 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.491286 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.491264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.002735
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1146 %
Double Excitation Contribution : 99.8854 %
||T1||/||T2|| : 0.0339
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 | | 0.019598 |
| 2 3 | 2 1 | 15 | | -0.009397 |
| 3 2 | 1 1 | 7 | | 0.019598 |
| 3 2 | 2 1 | 8 | | -0.009397 |
| 4 1 | 1 2 | 4 | | 0.008319 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.276739 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.275544 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.602892 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.275543 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.602894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.006770
Printed all double excitations greater than 0.199885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9757 %
Double Excitation Contribution : 98.0243 %
||T1||/||T2|| : 0.1420
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 | | 0.090712 |
| 2 3 | 2 1 | 15 | | -0.037272 |
| 3 2 | 1 1 | 7 | | 0.090712 |
| 3 2 | 2 1 | 8 | | -0.037272 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.293911 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.621059 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.621060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.028112
Printed all double excitations greater than 0.198014
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344730 9.380573
2 0.406246 11.054511
3 0.420847 11.451829
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344628 9.377805
2 0.406106 11.050698
3 0.420739 11.448898
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344631 9.377889
2 0.406110 11.050813
3 0.420743 11.448986
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.799988497999976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||T1||/||T2|| : 0.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.009686 |
| 3 2 | 5 1 | 11 | | -0.009686 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.491262 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.491235 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.491260 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.491237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.002740
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1100 %
Double Excitation Contribution : 99.8900 %
||T1||/||T2|| : 0.0332
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 | | 0.019328 |
| 2 3 | 2 1 | 15 | | -0.009068 |
| 3 2 | 1 1 | 7 | | 0.019328 |
| 3 2 | 2 1 | 8 | | -0.009068 |
| 4 1 | 1 2 | 4 | | 0.007802 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.257767 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.286212 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.602320 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.286212 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.602320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.006634
Printed all double excitations greater than 0.199890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1139 %
Double Excitation Contribution : 97.8861 %
||T1||/||T2|| : 0.1470
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 | | 0.094056 |
| 2 3 | 2 1 | 15 | | -0.038129 |
| 3 2 | 1 1 | 7 | | 0.094056 |
| 3 2 | 2 1 | 8 | | -0.038129 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.289508 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.617288 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.617289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9309
Printed all single excitations greater than 0.029079
Printed all double excitations greater than 0.197875
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= 0.406110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345043 9.389098
2 0.406677 11.066252
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= 0.406677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345027 9.388664
2 0.406655 11.065658
Converged root to diff. 0.000022 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.814075552737165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||T1||/||T2|| : 0.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.009683 |
| 3 2 | 5 1 | 11 | | -0.009683 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.491258 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.491233 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.491256 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.491235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.002739
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1109 %
Double Excitation Contribution : 99.8891 %
||T1||/||T2|| : 0.0333
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 | | 0.019442 |
| 2 3 | 2 1 | 15 | | -0.009079 |
| 3 2 | 1 1 | 7 | | 0.019442 |
| 3 2 | 2 1 | 8 | | -0.009079 |
| 4 1 | 1 2 | 4 | | 0.007762 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.256098 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.286610 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.602489 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.286610 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.602489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.006660
Printed all double excitations greater than 0.199889
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346719 9.434692
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346673 9.433449
Converged root to diff. 0.000046 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.874058129187233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||T1||/||T2|| : 0.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | 0.009692 |
| 3 2 | 5 1 | 11 | | -0.009692 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.491241 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.491221 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.491239 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.491223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.002741
Printed all double excitations greater than 0.199981
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
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= 0.508865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2738089025 7.4507192467
2 0.3259985608 8.8708720908
3 0.4238227264 11.5328030452
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.946922111262140
@@ 4 2 -108.894732452951132
@@ 4 3 -108.796908287377065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2221 %
Double Excitation Contribution (+/-): 0.0642 % / 99.7137 %
||T1||/||T2|| : 0.0472
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 | | -0.030415 |
| 2 3 | 5 1 | 18 | | -0.009520 |
| 3 2 | 1 1 | 7 | | -0.030415 |
| 3 2 | 5 1 | 11 | | -0.009520 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487276 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.488379 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487276 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.488379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.009426
Printed all double excitations greater than 0.199778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6515 %
Double Excitation Contribution (+/-): 0.1914 % / 99.1571 %
||T1||/||T2|| : 0.0810
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 | | -0.054291 |
| 3 2 | 1 1 | 7 | | 0.054291 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.469989 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.497117 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.469989 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.497117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.016143
Printed all double excitations greater than 0.199347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5386 %
Double Excitation Contribution (+/-): 4.1305 % / 93.3309 %
||T1||/||T2|| : 0.1614
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 | | 0.100968 |
| 2 3 | 2 1 | 15 | | -0.046924 |
| 3 2 | 1 1 | 7 | | -0.100968 |
| 3 2 | 2 1 | 8 | | 0.046924 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.700687 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.352578 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.246200 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.352578 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.246200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.031866
Printed all double excitations greater than 0.197445
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.423823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276490 7.523673
2 0.329148 8.956572
3 0.427546 11.634126
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276375 7.520554
2 0.329015 8.952946
3 0.427391 11.629905
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276380 7.520684
2 0.329020 8.953096
3 0.427397 11.630073
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.793333674996319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2224 %
Double Excitation Contribution (+/-): 0.0642 % / 99.7134 %
||T1||/||T2|| : 0.0472
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 | | -0.030431 |
| 2 3 | 5 1 | 18 | | -0.009524 |
| 3 2 | 1 1 | 7 | | -0.030431 |
| 3 2 | 5 1 | 11 | | -0.009524 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487351 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.488269 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487351 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.488269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.009432
Printed all double excitations greater than 0.199777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6595 %
Double Excitation Contribution (+/-): 0.1881 % / 99.1524 %
||T1||/||T2|| : 0.0815
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 | | -0.054611 |
| 3 2 | 1 1 | 7 | | 0.054611 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.471558 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.496133 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.471558 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.496133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.016242
Printed all double excitations greater than 0.199339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7815 %
Double Excitation Contribution (+/-): 4.2974 % / 92.9211 %
||T1||/||T2|| : 0.1691
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 | | 0.106046 |
| 2 3 | 2 1 | 15 | | -0.048442 |
| 3 2 | 1 1 | 7 | | -0.106046 |
| 3 2 | 2 1 | 8 | | 0.048442 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.686336 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.355823 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.256692 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.355823 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.256692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.033356
Printed all double excitations greater than 0.197199
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= 0.329020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279295 7.599994
2 0.332407 9.045255
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= 0.332407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279197 7.597341
2 0.332295 9.042201
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= 0.332295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279200 7.597429
2 0.332298 9.042301
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.888432559272928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2231 %
Double Excitation Contribution (+/-): 0.0641 % / 99.7127 %
||T1||/||T2|| : 0.0473
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 | | -0.030484 |
| 2 3 | 5 1 | 18 | | -0.009534 |
| 3 2 | 1 1 | 7 | | -0.030484 |
| 3 2 | 5 1 | 11 | | -0.009534 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487495 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.488081 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487495 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.488081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.009448
Printed all double excitations greater than 0.199777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6692 %
Double Excitation Contribution (+/-): 0.1848 % / 99.1460 %
||T1||/||T2|| : 0.0821
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 | | -0.054999 |
| 3 2 | 1 1 | 7 | | 0.054999 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.473227 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.495029 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.473227 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.495029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.016361
Printed all double excitations greater than 0.199330
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280699 7.638210
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280657 7.637075
Converged root to diff. 0.000042 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.940073660256118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2235 %
Double Excitation Contribution (+/-): 0.0642 % / 99.7123 %
||T1||/||T2|| : 0.0473
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 | | -0.030508 |
| 2 3 | 5 1 | 18 | | -0.009546 |
| 3 2 | 1 1 | 7 | | -0.030508 |
| 3 2 | 5 1 | 11 | | -0.009546 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.487555 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.488002 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.487555 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.488002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.009456
Printed all double excitations greater than 0.199776
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
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= 0.597801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1843633776 5.0167827008
2 0.2674998361 7.2790408160
3 0.5360660026 14.5870979578
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.036367636235539
@@ 5 2 -108.953231177693354
@@ 5 3 -108.684665011215856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9797 %
Double Excitation Contribution : 4.0203 %
||T1||/||T2|| : 4.8861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.689576 |
| 7 3 | 1 1 | 37 | | 0.689576 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.051626 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.066995 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.051626 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.066995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195939
Printed all double excitations greater than 0.040101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5062 %
Double Excitation Contribution : 3.4938 %
||T1||/||T2|| : 5.2557
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 | | -0.352180 |
| 5 1 | 2 2 | 16 | | 0.200335 |
| 6 2 | 1 1 | 29 | | 0.626326 |
| 7 3 | 1 1 | 37 | | 0.626326 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.038976 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.038976 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060715 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.060715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196475
Printed all double excitations greater than 0.037383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0018 %
Double Excitation Contribution : 7.9982 %
||T1||/||T2|| : 3.3916
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 | | 0.876086 |
| 6 2 | 1 1 | 29 | | 0.208966 |
| 7 3 | 1 1 | 37 | | 0.208966 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.072414 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.073691 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.087984 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.087984 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.073374 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.073374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.191835
Printed all double excitations greater than 0.056562
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= 0.536066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186785 5.082669
2 0.274672 7.474203
3 0.538622 14.656643
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= 0.538622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186690 5.080105
2 0.274394 7.466642
3 0.538517 14.653803
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= 0.538517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186694 5.080206
2 0.274404 7.466923
3 0.538521 14.653906
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.682209864921148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9609 %
Double Excitation Contribution : 4.0391 %
||T1||/||T2|| : 4.8742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.689445 |
| 7 3 | 1 1 | 37 | | 0.689445 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.051379 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.066777 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.051379 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.066777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195919
Printed all double excitations greater than 0.040195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4606 %
Double Excitation Contribution : 3.5394 %
||T1||/||T2|| : 5.2205
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 | | -0.364972 |
| 5 1 | 2 2 | 16 | | 0.203692 |
| 6 2 | 1 1 | 29 | | 0.621923 |
| 7 3 | 1 1 | 37 | | 0.621923 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.039419 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.039419 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.060558 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.060558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196429
Printed all double excitations greater than 0.037627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0352 %
Double Excitation Contribution : 7.9648 %
||T1||/||T2|| : 3.3993
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 | | 0.872380 |
| 6 2 | 1 1 | 29 | | 0.214780 |
| 7 3 | 1 1 | 37 | | 0.214780 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.071895 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | -0.073463 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.087814 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.087814 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.073321 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.073321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.191870
Printed all double excitations greater than 0.056444
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= 0.274404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194953 5.304937
2 0.296494 8.068024
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= 0.296494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194366 5.288979
2 0.295045 8.028586
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= 0.295045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194404 5.289992
2 0.295142 8.031232
Converged root to diff. -0.000097 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.925588641489327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9018 %
Double Excitation Contribution : 4.0982 %
||T1||/||T2|| : 4.8374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.689017 |
| 7 3 | 1 1 | 37 | | 0.689017 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.042053 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.042053 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.050493 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.065991 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.050493 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.065991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195859
Printed all double excitations greater than 0.040488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3071 %
Double Excitation Contribution : 3.6929 %
||T1||/||T2|| : 5.1068
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 | | -0.406114 |
| 5 1 | 2 2 | 16 | | 0.213870 |
| 6 2 | 1 1 | 29 | | 0.606662 |
| 7 3 | 1 1 | 37 | | 0.606662 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | -0.040816 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | -0.040816 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.059784 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.059784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196272
Printed all double excitations greater than 0.038434
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196949 5.359248
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196891 5.357667
Converged root to diff. 0.000058 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.023840358360189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8840 %
Double Excitation Contribution : 4.1160 %
||T1||/||T2|| : 4.8265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.688880 |
| 7 3 | 1 1 | 37 | | 0.688880 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.043188 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.043188 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.050166 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.065693 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.050166 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.065693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040576
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
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= 0.397771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0818213531 2.2264722745
2 0.1317039663 3.5838472303
3 0.3909631183 10.6386476235
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.138909660734328
@@ 5 2 -109.089027047437042
@@ 5 3 -108.829767895501931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3561 %
Double Excitation Contribution (+/-): 0.1566 % / 0.4874 %
||T1||/||T2|| : 12.4218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.695407 |
| 7 3 | 1 1 | 37 | | 0.695407 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005464 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005464 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004967 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005584 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006811 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005017 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.004967 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005584 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006811 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005017 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008879 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003811 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003967 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003626 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004683 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004361 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003669 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003832 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004733 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005008 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010806 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003669 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003626 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003832 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004733 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005008 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004031 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003452 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005338 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008879 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007679 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009577 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004403 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010806 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004683 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004361 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003811 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003967 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004149 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004149 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003256 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007678 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004135 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005401 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005401 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004663 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012381 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004435 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003860 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004178 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012381 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004178 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003806 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004690 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003634 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003424 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003787 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004354 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003666 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005047 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005032 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003290 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006515 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004196 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012798 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003439 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015969 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004370 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003352 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012798 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003290 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008298 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004196 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004399 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004059 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003256 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007678 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012381 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003787 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004354 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005401 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004663 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004178 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004135 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012381 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004435 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003860 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004178 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004690 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003634 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003806 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003424 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005401 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003290 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012798 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003666 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006515 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005047 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005032 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003290 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008298 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004196 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015969 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003352 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012798 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003439 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004196 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004370 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004399 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004059 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005338 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007679 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009577 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004403 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004031 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3324 %
Double Excitation Contribution (+/-): 0.1033 % / 0.5642 %
||T1||/||T2|| : 12.1982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.698654 |
| 7 3 | 1 1 | 37 | | -0.698654 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005075 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.005075 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004619 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005253 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006875 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004750 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004619 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005253 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006875 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004750 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011044 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.011305 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004100 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004513 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003710 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003601 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012976 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005266 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004538 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.003835 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004005 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003648 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004364 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005276 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009638 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004681 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004056 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003601 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003648 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004364 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005276 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.003835 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004681 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004056 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006128 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011044 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004017 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.011305 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004100 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012976 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005266 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009638 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004538 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004005 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004513 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003710 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003727 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003727 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003273 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007237 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003990 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004720 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004060 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012400 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004438 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003836 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004220 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004007 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003901 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003710 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003955 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004103 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003875 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004669 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003311 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006118 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004049 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004185 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012575 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003433 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005709 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004588 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015941 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004292 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003601 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003522 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004199 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003270 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004175 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004002 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003273 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007237 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003955 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004103 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.004720 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004060 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003990 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012400 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.004438 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003836 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004220 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003901 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003710 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004007 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003522 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004199 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003270 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006118 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003875 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.004669 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003311 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004049 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004185 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005709 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004588 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015941 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003601 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012575 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003433 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004292 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004175 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004002 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005738 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006689 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007487 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004840 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005462 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007407 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003585 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005738 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006689 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006128 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007487 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004017 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003585 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004840 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005462 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4518 %
Double Excitation Contribution (+/-): 0.2272 % / 1.3210 %
||T1||/||T2|| : 7.9743
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 | | 0.930498 |
| 5 1 | 2 2 | 16 | | -0.306136 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.039381 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.039381 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.028471 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.028471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024886
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= 0.390963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081874 2.227917
2 0.131851 3.587846
3 0.391028 10.640413
Converged root to diff. -0.000065 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.829703029913958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3561 %
Double Excitation Contribution (+/-): 0.1566 % / 0.4874 %
||T1||/||T2|| : 12.4217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.695405 |
| 7 3 | 1 1 | 37 | | 0.695405 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005464 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005464 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004967 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005584 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006810 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005017 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.004967 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005584 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006810 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005017 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008879 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003813 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003967 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003626 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004683 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004362 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003669 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003832 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004733 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005008 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010806 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003669 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003626 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003832 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004733 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005008 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004031 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003452 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005338 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008879 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007679 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009577 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004403 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010806 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004683 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004362 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003813 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003967 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004149 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004149 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003256 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007678 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004135 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005401 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005401 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004663 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012381 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004435 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003860 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004178 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012381 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004178 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003806 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004690 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003634 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003425 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003787 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004355 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003666 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005047 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005032 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003290 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006515 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004196 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012798 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003439 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015970 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004370 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003351 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012798 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003290 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008298 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004196 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004399 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004059 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003256 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007678 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012381 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003787 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004355 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005401 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004663 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004178 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004135 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012381 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004435 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003860 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004178 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004690 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003634 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003806 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003425 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005401 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003290 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012798 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003666 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006515 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005047 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005032 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003290 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008298 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004196 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015970 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003351 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012798 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003439 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004196 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004370 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004399 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004059 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005338 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007679 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009577 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004403 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004031 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3324 %
Double Excitation Contribution (+/-): 0.1033 % / 0.5643 %
||T1||/||T2|| : 12.1980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.698649 |
| 7 3 | 1 1 | 37 | | -0.698649 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005075 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.005075 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004623 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005257 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006876 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004753 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004623 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005257 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006876 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004753 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011068 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.011321 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004109 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004514 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003711 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003601 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012976 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005265 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004534 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.003833 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004005 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003647 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004364 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005275 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009629 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004680 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004055 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003601 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003647 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004364 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005275 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.003833 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004680 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004055 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006122 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011068 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004016 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.011321 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004109 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012976 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005265 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009629 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004534 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004005 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004514 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003711 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003727 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003727 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003274 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007237 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003989 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004719 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004060 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012398 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004437 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003836 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004220 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004007 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003900 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003709 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003954 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004102 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003877 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004670 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003311 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006120 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004049 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004186 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012572 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003432 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005708 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004581 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015932 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004291 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003599 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003522 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004198 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003269 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004177 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004001 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003274 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007237 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003954 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004102 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.004719 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004060 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003989 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012398 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.004437 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003836 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004220 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003900 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003709 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004007 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003522 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004198 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003269 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006120 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003877 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.004670 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003311 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004049 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004186 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005708 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004581 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015932 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003599 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012572 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003432 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004291 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004177 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004001 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005737 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006688 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007481 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004839 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005462 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007407 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003583 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005737 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006688 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006122 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007481 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004016 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003583 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004839 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005462 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4523 %
Double Excitation Contribution (+/-): 0.2271 % / 1.3206 %
||T1||/||T2|| : 7.9758
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 | | 0.930491 |
| 5 1 | 2 2 | 16 | | -0.306160 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.039377 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.039377 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.028470 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.028470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198446
Printed all double excitations greater than 0.024881
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= 0.131851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083821 2.280883
2 0.136593 3.716893
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= 0.136593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083793 2.280125
2 0.136522 3.714944
Converged root to diff. 0.000072 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.084209328021942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3610 %
Double Excitation Contribution (+/-): 0.1559 % / 0.4831 %
||T1||/||T2|| : 12.4699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.695194 |
| 7 3 | 1 1 | 37 | | 0.695194 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005515 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005515 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.005012 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005602 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006840 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005039 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005012 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005602 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006840 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005039 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008739 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003565 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003864 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003615 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004667 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004364 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003559 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003803 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004694 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004967 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010690 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003559 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003615 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003803 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004694 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004967 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003997 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003437 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005462 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008739 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007763 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009460 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004365 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010690 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004667 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004364 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003565 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003864 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004184 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004184 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003205 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003251 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007672 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004104 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005394 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005394 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004667 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012339 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004422 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003851 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004172 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012339 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004172 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003795 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004656 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003593 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003431 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003768 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004306 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003698 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005042 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005030 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003287 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006525 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004193 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012760 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003437 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015765 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004331 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003227 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012760 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003287 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008272 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004193 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004400 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004059 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003205 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003251 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007672 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012339 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003768 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004306 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005394 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004667 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004172 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004104 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012339 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004422 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003851 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004172 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004656 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003593 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003795 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003431 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005394 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003287 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012760 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003698 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006525 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005042 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005030 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003287 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008272 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004193 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015765 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003227 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012760 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003437 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004193 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004331 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004400 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004059 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005462 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007763 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009460 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004365 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003997 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.003197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3304 %
Double Excitation Contribution (+/-): 0.1017 % / 0.5679 %
||T1||/||T2|| : 12.1795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.698460 |
| 7 3 | 1 1 | 37 | | -0.698460 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005130 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.005130 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.004713 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005311 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006923 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.004791 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.004713 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005311 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006923 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004791 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.011809 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.011817 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004345 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.004245 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003588 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003592 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012933 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005239 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004509 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | -0.003811 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004008 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003622 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004332 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005240 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009504 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.004652 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004036 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003592 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003622 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004332 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005240 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | 0.003811 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.004652 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004036 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005873 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.011809 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.003922 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.011817 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004345 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012933 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005239 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009504 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004509 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.004008 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.004245 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003588 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003760 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003760 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003280 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007238 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003973 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004709 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004060 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012363 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004432 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003837 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004218 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004004 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003889 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003671 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003954 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004078 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003900 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.004690 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003312 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006171 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004044 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004184 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012533 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003439 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.005724 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004222 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015817 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004271 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003398 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003528 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004196 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004181 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004003 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003280 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007238 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003954 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004078 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.004709 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.004060 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003973 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012363 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.004432 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003837 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004218 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.003889 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003671 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004004 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003528 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004196 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.006171 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003900 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.004690 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003312 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004044 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | -0.004184 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.005724 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.004222 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.015817 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003398 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012533 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | 0.003439 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004271 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004181 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004003 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005728 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006675 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.007420 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004831 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005449 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007389 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003550 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005728 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006675 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005873 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.007420 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.003922 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003550 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004831 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005449 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003273
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084129 2.289269
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.084129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084127 2.289218
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.136603786361803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3619 %
Double Excitation Contribution (+/-): 0.1558 % / 0.4824 %
||T1||/||T2|| : 12.4783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.695161 |
| 7 3 | 1 1 | 37 | | 0.695161 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005524 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005524 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.005017 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005607 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006843 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.005043 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.005017 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005607 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.006843 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005043 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008716 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003534 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | -0.003849 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003615 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004663 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | -0.004364 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003543 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003800 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004686 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004958 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010670 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003543 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003615 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.003800 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004686 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004958 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003989 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003434 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005477 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008716 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007776 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009434 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004356 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010670 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004663 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.004364 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003534 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003849 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004191 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004191 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003205 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003251 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007670 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.004098 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005394 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005394 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | -0.004668 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012331 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.004420 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | 0.003850 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004171 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012331 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004171 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003793 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004649 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003588 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003433 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003764 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004298 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003700 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005041 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.005029 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003287 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006526 |
| 5 1 2 2 | 5 11 1 1 | 21 25 | (-) 4059 | -0.004192 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012753 |
| 8 1 3 2 | 1 6 1 1 | 31 20 | (-) 3869 | -0.003437 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.015733 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004324 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | -0.003209 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012753 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003287 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008267 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004192 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004401 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004058 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003205 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003251 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.007670 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012331 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003764 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004298 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005394 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004668 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004171 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.004098 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012331 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.004420 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | 0.003850 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004171 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004649 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003588 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003793 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003433 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005394 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003287 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012753 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.003700 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006526 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005041 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005029 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003287 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008267 |
| 7 1 1 3 | 7 11 2 1 | 15 28 | (-) 5693 | 0.004192 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.015733 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003209 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012753 |
| 5 1 3 3 | 6 6 1 1 | 25 23 | (-) 5503 | -0.003437 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004192 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004324 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004401 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004058 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005477 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.007776 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009434 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004356 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003989 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199361
Printed all double excitations greater than 0.003195
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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= 0.643481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1971661936 5.3651650479
2 0.4251313846 11.5684134468
3 0.5736043989 15.6085696829
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.023564820161198
@@ 6 2 -108.795599629157905
@@ 6 3 -108.647126614888876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7704 %
Double Excitation Contribution : 6.2296 %
||T1||/||T2|| : 3.8797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.961580 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069672 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.135015 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.079660 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.193670
Printed all double excitations greater than 0.049918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7992 %
Double Excitation Contribution : 5.2008 %
||T1||/||T2|| : 4.2694
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 | 17 | | 0.932219 |
| 5 2 | 2 1 | 18 | | -0.236833 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.047237 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.104739 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046428 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0436 %
Double Excitation Contribution : 65.9564 %
||T1||/||T2|| : 0.7184
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 | 17 | | -0.126985 |
| 6 1 | 1 1 | 1 | | 0.543074 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.602700 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.230299 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.424068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.116694
Printed all double excitations greater than 0.162427
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= 0.573604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198705 5.407040
2 0.427083 11.621523
3 0.576991 15.700737
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= 0.576991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198636 5.405169
2 0.426994 11.619092
3 0.576838 15.696557
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= 0.576838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198639 5.405252
2 0.426998 11.619199
3 0.576846 15.696769
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.643885338489568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7637 %
Double Excitation Contribution : 6.2363 %
||T1||/||T2|| : 3.8775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.961489 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069391 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.135393 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.079936 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193663
Printed all double excitations greater than 0.049945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8432 %
Double Excitation Contribution : 5.1568 %
||T1||/||T2|| : 4.2886
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 | 17 | | 0.932159 |
| 5 2 | 2 1 | 18 | | -0.237728 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.047037 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.103297 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.045968 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194775
Printed all double excitations greater than 0.045417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6161 %
Double Excitation Contribution : 65.3839 %
||T1||/||T2|| : 0.7276
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 | 17 | | -0.124985 |
| 6 1 | 1 1 | 1 | | 0.548146 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.599369 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.227446 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.423299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.117671
Printed all double excitations greater than 0.161721
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= 0.426998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201465 5.482150
2 0.430613 11.717568
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= 0.430613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201407 5.480551
2 0.430536 11.715492
Converged root to diff. 0.000076 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.790194573795517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7622 %
Double Excitation Contribution : 6.2378 %
||T1||/||T2|| : 3.8770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.961381 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068832 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.135919 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.080276 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193662
Printed all double excitations greater than 0.049951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9257 %
Double Excitation Contribution : 5.0743 %
||T1||/||T2|| : 4.3252
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 | 17 | | 0.932046 |
| 5 2 | 2 1 | 18 | | -0.239421 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.046641 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.100590 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.045089 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045052
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204838 5.573933
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204792 5.572668
Converged root to diff. 0.000046 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.015939233296535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7803 %
Double Excitation Contribution : 6.2197 %
||T1||/||T2|| : 3.8830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.961349 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068089 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.136194 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.080421 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193680
Printed all double excitations greater than 0.049879
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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= 0.645899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1557953477 4.2394070643
2 0.3821151467 10.3978820685
3 0.5556262858 15.1193603390
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.064935666090548
@@ 6 2 -108.838615867114527
@@ 6 3 -108.665104728026108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6252 %
Double Excitation Contribution (+/-): 0.2360 % / 1.1388 %
||T1||/||T2|| : 8.4699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.984001 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024433 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023741 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.025664 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048783 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024906 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.023684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8851 %
Double Excitation Contribution (+/-): 0.1321 % / 0.9828 %
||T1||/||T2|| : 9.4178
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 | 17 | | 0.941292 |
| 5 2 | 2 1 | 18 | | -0.270226 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022228 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.037836 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021954 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9116 %
Double Excitation Contribution (+/-): 13.0836 % / 71.0048 %
||T1||/||T2|| : 0.4350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.125661 |
| 6 1 | 1 1 | 1 | | 0.360316 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.556058 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.342558 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.580161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.079779
Printed all double excitations greater than 0.183399
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= 0.555626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157684 4.290791
2 0.384268 10.456457
3 0.560603 15.254784
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= 0.560603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157593 4.288328
2 0.384158 10.453482
3 0.560348 15.247841
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= 0.560348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157598 4.288454
2 0.384164 10.453627
3 0.560361 15.248186
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.660370461496470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6256 %
Double Excitation Contribution (+/-): 0.2344 % / 1.1400 %
||T1||/||T2|| : 8.4712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.983896 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024406 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023562 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026164 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048887 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8951 %
Double Excitation Contribution (+/-): 0.1318 % / 0.9731 %
||T1||/||T2|| : 9.4608
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 | 17 | | 0.940886 |
| 5 2 | 2 1 | 18 | | -0.271397 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022067 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.037228 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021711 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.2711 %
Double Excitation Contribution (+/-): 12.6031 % / 70.1259 %
||T1||/||T2|| : 0.4569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | -0.126621 |
| 6 1 | 1 1 | 1 | | 0.378571 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.547458 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.336144 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.581736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.083117
Printed all double excitations greater than 0.181911
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= 0.384164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160635 4.371092
2 0.387692 10.549645
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= 0.387692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160585 4.369746
2 0.387634 10.548053
Converged root to diff. 0.000059 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.833097202234484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6282 %
Double Excitation Contribution (+/-): 0.2314 % / 1.1404 %
||T1||/||T2|| : 8.4793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.983737 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024347 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026923 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048994 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9123 %
Double Excitation Contribution (+/-): 0.1311 % / 0.9567 %
||T1||/||T2|| : 9.5359
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 | 17 | | 0.940192 |
| 5 2 | 2 1 | 18 | | -0.273367 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021786 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.036221 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.021286 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020859
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163635 4.452729
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163602 4.451849
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.057128550741496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6349 %
Double Excitation Contribution (+/-): 0.2278 % / 1.1373 %
||T1||/||T2|| : 8.5004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.983595 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024273 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.027560 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048958 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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= 0.643481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1971661936 5.3651650479
2 0.4251313846 11.5684134468
3 0.5736043989 15.6085696829
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.023564820161198
@@ 7 2 -108.795599629157891
@@ 7 3 -108.647126614888876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7704 %
Double Excitation Contribution : 6.2296 %
||T1||/||T2|| : 3.8797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.961580 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069672 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.079660 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.135015 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.193670
Printed all double excitations greater than 0.049918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7992 %
Double Excitation Contribution : 5.2008 %
||T1||/||T2|| : 4.2694
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 | 20 | | 0.932219 |
| 5 3 | 2 1 | 21 | | -0.236833 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.047237 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.104739 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046428 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.052426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0436 %
Double Excitation Contribution : 65.9564 %
||T1||/||T2|| : 0.7184
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 | 20 | | -0.126985 |
| 7 1 | 1 1 | 1 | | 0.543074 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.230299 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.602700 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.424068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.116694
Printed all double excitations greater than 0.162427
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= 0.573604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198705 5.407040
2 0.427083 11.621523
3 0.576991 15.700737
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= 0.576991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198636 5.405169
2 0.426994 11.619092
3 0.576838 15.696557
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= 0.576838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198639 5.405252
2 0.426998 11.619199
3 0.576846 15.696769
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.643885338489582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7637 %
Double Excitation Contribution : 6.2363 %
||T1||/||T2|| : 3.8775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.961489 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069391 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.079936 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.135393 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193663
Printed all double excitations greater than 0.049945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8432 %
Double Excitation Contribution : 5.1568 %
||T1||/||T2|| : 4.2886
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 | 20 | | 0.932159 |
| 5 3 | 2 1 | 21 | | -0.237728 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.047037 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.103297 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.045968 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.052343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194775
Printed all double excitations greater than 0.045417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6161 %
Double Excitation Contribution : 65.3839 %
||T1||/||T2|| : 0.7276
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 | 20 | | -0.124985 |
| 7 1 | 1 1 | 1 | | 0.548146 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.227446 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.599369 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.423299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.117671
Printed all double excitations greater than 0.161721
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= 0.426998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201465 5.482150
2 0.430613 11.717568
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= 0.430613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.201407 5.480551
2 0.430536 11.715492
Converged root to diff. 0.000076 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.790194573795517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7622 %
Double Excitation Contribution : 6.2378 %
||T1||/||T2|| : 3.8770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.961381 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068832 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.080276 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.135919 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193662
Printed all double excitations greater than 0.049951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9257 %
Double Excitation Contribution : 5.0743 %
||T1||/||T2|| : 4.3252
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 | 20 | | 0.932046 |
| 5 3 | 2 1 | 21 | | -0.239421 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.046641 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.100590 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.045089 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.052087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045052
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.201407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204838 5.573933
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204792 5.572668
Converged root to diff. 0.000046 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.015939233296550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7803 %
Double Excitation Contribution : 6.2197 %
||T1||/||T2|| : 3.8830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.961349 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068089 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.080421 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.136194 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.193680
Printed all double excitations greater than 0.049879
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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= 0.645899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1557953477 4.2394070643
2 0.3821151467 10.3978820685
3 0.5556262858 15.1193603390
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.064935666090548
@@ 7 2 -108.838615867114513
@@ 7 3 -108.665104728026108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6252 %
Double Excitation Contribution (+/-): 0.2360 % / 1.1388 %
||T1||/||T2|| : 8.4699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.984001 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024433 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023741 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048783 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024906 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.025664 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.023684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8851 %
Double Excitation Contribution (+/-): 0.1321 % / 0.9828 %
||T1||/||T2|| : 9.4178
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 | 20 | | 0.941292 |
| 5 3 | 2 1 | 21 | | -0.270226 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022228 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.037836 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021954 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.027097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198882
Printed all double excitations greater than 0.021118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9116 %
Double Excitation Contribution (+/-): 13.0836 % / 71.0048 %
||T1||/||T2|| : 0.4350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.125661 |
| 7 1 | 1 1 | 1 | | 0.360316 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.342558 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.556058 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.580161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.079779
Printed all double excitations greater than 0.183399
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= 0.555626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157684 4.290791
2 0.384268 10.456457
3 0.560603 15.254784
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= 0.560603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157593 4.288328
2 0.384158 10.453482
3 0.560348 15.247841
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= 0.560348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157598 4.288454
2 0.384164 10.453627
3 0.560361 15.248186
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.660370461496484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6256 %
Double Excitation Contribution (+/-): 0.2344 % / 1.1400 %
||T1||/||T2|| : 8.4712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.983896 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024406 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023562 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048887 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024978 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8951 %
Double Excitation Contribution (+/-): 0.1318 % / 0.9731 %
||T1||/||T2|| : 9.4608
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 | 20 | | 0.940886 |
| 5 3 | 2 1 | 21 | | -0.271397 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.022067 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.037228 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021711 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.026903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.2711 %
Double Excitation Contribution (+/-): 12.6031 % / 70.1259 %
||T1||/||T2|| : 0.4569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | -0.126621 |
| 7 1 | 1 1 | 1 | | 0.378571 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.336144 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.547458 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.581736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.083117
Printed all double excitations greater than 0.181911
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= 0.384164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160635 4.371092
2 0.387692 10.549645
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= 0.387692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160585 4.369746
2 0.387634 10.548053
Converged root to diff. 0.000059 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.833097202234484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6282 %
Double Excitation Contribution (+/-): 0.2314 % / 1.1404 %
||T1||/||T2|| : 8.4793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.983737 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024347 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048994 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025057 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9123 %
Double Excitation Contribution (+/-): 0.1311 % / 0.9567 %
||T1||/||T2|| : 9.5359
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 | 20 | | 0.940192 |
| 5 3 | 2 1 | 21 | | -0.273367 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021786 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.036221 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.021286 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.026472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020859
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163635 4.452729
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163602 4.451849
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.057128550741496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6349 %
Double Excitation Contribution (+/-): 0.2278 % / 1.1373 %
||T1||/||T2|| : 8.5004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.983595 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | -0.024273 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048958 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025081 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.027560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.023367
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
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= 0.834230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1513856374 4.1194127421
2 0.1722387680 4.6868552909
3 0.7775128401 21.1572006215
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.069345376425616
@@ 8 2 -109.048492245822700
@@ 8 3 -108.443218173636609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5911 %
Double Excitation Contribution : 2.4089 %
||T1||/||T2|| : 6.3650
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 | 15 | | -0.694870 |
| 7 2 | 1 1 | 7 | | 0.694870 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008794 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008794 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.006215 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008832 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.006215 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008832 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011668 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008320 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011668 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008320 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013009 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.021594 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.010802 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009367 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.018692 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.016856 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006380 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009367 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014585 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014313 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013137 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013137 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014313 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013009 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.018692 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.016856 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006380 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009367 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.021594 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.010802 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009367 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014585 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006518 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006518 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006509 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014184 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023977 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009730 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008241 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008192 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023977 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008192 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.006727 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007230 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007766 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006328 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009730 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011082 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011082 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006810 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006467 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025146 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.006467 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008341 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006810 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025146 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008341 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008151 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008275 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006509 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014184 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009730 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009730 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008241 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023977 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008192 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023977 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008192 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007230 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007766 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.006727 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006328 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006810 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.006467 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006810 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011082 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006467 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011082 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025146 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025146 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008341 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008341 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008151 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008275 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013009 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.012954 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009367 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007061 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017645 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006901 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009367 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006432 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018821 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006301 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.013615 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.008214 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014585 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007213 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010482 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008968 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006234 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.007833 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013009 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006901 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009367 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007061 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.012954 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009367 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.013615 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.008214 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014585 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007213 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010482 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008968 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.007833 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018821 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006301 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017645 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006432 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197576
Printed all double excitations greater than 0.006208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0829 %
Double Excitation Contribution : 3.9171 %
||T1||/||T2|| : 4.9527
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 | 15 | | 0.690259 |
| 7 2 | 1 1 | 7 | | 0.690259 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.052750 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.067935 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.052750 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.067935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196044
Printed all double excitations greater than 0.039583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2818 %
Double Excitation Contribution : 98.7182 %
||T1||/||T2|| : 0.1139
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 | 15 | | 0.041800 |
| 6 3 | 2 1 | 16 | | -0.042249 |
| 7 2 | 1 1 | 7 | | 0.041800 |
| 7 2 | 2 1 | 8 | | -0.042250 |
| 8 1 | 1 2 | 4 | | 0.071818 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.669742 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.669734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.022643
Printed all double excitations greater than 0.198714
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= 0.777513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155022 4.218375
2 0.175670 4.780228
3 0.783992 21.333498
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= 0.783992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154630 4.207697
2 0.175299 4.770136
3 0.783286 21.314284
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= 0.783286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154671 4.208809
2 0.175338 4.771193
3 0.783363 21.316386
Converged root to diff. -0.000077 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.437368219390862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5628 %
Double Excitation Contribution : 2.4372 %
||T1||/||T2|| : 6.3270
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 | 15 | | -0.694689 |
| 7 2 | 1 1 | 7 | | 0.694689 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.008832 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.008832 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.006341 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.008917 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.006341 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.008917 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.011724 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008364 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.011724 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008364 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013016 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022409 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011345 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009338 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.019351 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.017338 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006588 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009338 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014590 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014393 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013186 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013186 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014393 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013016 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.019351 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.017338 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006588 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009338 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022409 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011345 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009338 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014590 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006544 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006544 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006516 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014198 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023988 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009746 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008249 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008196 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023988 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008196 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.006724 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007232 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007732 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006342 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009746 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011134 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011134 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006816 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.006465 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025156 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.006465 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008346 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006816 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025156 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008346 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008160 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008284 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006516 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014198 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009746 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009746 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008249 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023988 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008196 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023988 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008196 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007232 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007732 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.006724 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006342 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006816 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.006465 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006816 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011134 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.006465 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011134 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025156 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025156 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008346 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008346 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008160 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008284 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013016 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.013446 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009338 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007058 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017655 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007452 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009338 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006421 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018862 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | -0.006290 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.013263 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.008073 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014590 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007197 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010463 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008966 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.007841 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013016 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007452 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009338 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007058 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.013446 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009338 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.013263 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.008073 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014590 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007197 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010463 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008966 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.007841 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018862 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | 0.006290 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017655 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197548
Printed all double excitations greater than 0.006245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0564 %
Double Excitation Contribution : 3.9436 %
||T1||/||T2|| : 4.9353
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 | 15 | | 0.690087 |
| 7 2 | 1 1 | 7 | | 0.690087 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.052489 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.067724 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.052489 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.067724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196017
Printed all double excitations greater than 0.039717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5053 %
Double Excitation Contribution : 98.4947 %
||T1||/||T2|| : 0.1236
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 | 15 | | 0.039104 |
| 6 3 | 2 1 | 16 | | -0.055602 |
| 7 2 | 1 1 | 7 | | 0.039104 |
| 7 2 | 2 1 | 8 | | -0.055604 |
| 8 1 | 1 2 | 4 | | 0.072151 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.666123 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.666111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.024538
Printed all double excitations greater than 0.198489
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= 0.175338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177454 4.828768
2 0.197398 5.371474
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= 0.197398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176927 4.814423
2 0.196877 5.357301
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= 0.196877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176939 4.814750
2 0.196889 5.357625
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.023841894863395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3585 %
Double Excitation Contribution : 2.6415 %
||T1||/||T2|| : 6.0710
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 | 15 | | -0.693356 |
| 7 2 | 1 1 | 7 | | 0.693356 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009155 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009155 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007227 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009496 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007227 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009496 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.012141 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008695 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.012141 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008695 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013018 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027503 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014692 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006598 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009174 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023422 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020297 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007894 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009174 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014575 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014858 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013433 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013433 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014858 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013018 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023422 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020297 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007894 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009174 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027503 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014692 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006598 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009174 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014575 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006764 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006764 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006556 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014265 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023996 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009818 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008296 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008210 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023996 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008210 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.006666 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007194 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007463 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009818 |
| 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.006570 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011431 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011431 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006846 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025157 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008370 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006846 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025157 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008370 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008208 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008338 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006556 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014265 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009818 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009818 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008296 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023996 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008210 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023996 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008210 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007194 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007463 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.006666 |
| 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.006570 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006846 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006846 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011431 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011431 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025157 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025157 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008370 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008370 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008208 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008338 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013018 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007400 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016543 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009174 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007028 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017571 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011481 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010938 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009174 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018996 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010731 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.007014 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014575 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007075 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010283 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008919 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.007891 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013018 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011481 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010938 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009174 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007028 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007400 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016543 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009174 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010731 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.007014 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014575 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007075 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010283 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008919 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.007891 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018996 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197341
Printed all double excitations greater than 0.006501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8841 %
Double Excitation Contribution : 4.1159 %
||T1||/||T2|| : 4.8266
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 | 15 | | 0.688882 |
| 7 2 | 1 1 | 7 | | 0.688882 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.050178 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.065704 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.050178 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.065704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040575
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177416 4.827739
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177405 4.827445
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.043325654168910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3543 %
Double Excitation Contribution : 2.6457 %
||T1||/||T2|| : 6.0661
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 | 15 | | -0.693328 |
| 7 2 | 1 1 | 7 | | 0.693328 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | -0.009162 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | 0.009162 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | 0.007246 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | -0.009509 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | -0.007246 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | 0.009509 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | -0.012150 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | 0.008701 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | 0.012150 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | -0.008701 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013016 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.027596 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014759 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006627 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009171 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.023497 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020356 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007920 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009171 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014574 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014862 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.013434 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.013434 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014862 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013016 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.023497 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020356 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007920 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009171 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.027596 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014759 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006627 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009171 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014574 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006770 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006770 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006557 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.014266 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023995 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.009819 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.008297 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.008210 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023995 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008210 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | -0.006663 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.007192 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007459 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.009819 |
| 6 4 1 2 | 1 2 2 1 | 9 16 | 1920 | -0.006578 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.011435 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.011435 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.006847 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.025155 |
| 5 1 2 3 | 5 8 1 1 | 21 25 | 2292 | -0.008370 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006847 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.025155 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | 0.008370 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.008210 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008337 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006557 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.014266 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.009819 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.009819 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.008297 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023995 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008210 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023995 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.008210 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.007192 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007459 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | 0.006663 |
| 7 1 1 2 | 3 5 1 1 | 3 19 | 3554 | 0.006578 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.006847 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006847 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.011435 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.011435 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.025155 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.025155 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | -0.008370 |
| 7 4 1 3 | 7 1 2 1 | 15 28 | 3926 | -0.008370 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.008210 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008337 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013016 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.007493 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.016607 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009171 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007027 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.017564 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.011592 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011011 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009171 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018992 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010681 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.006991 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014574 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007073 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010279 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.008917 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.007892 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013016 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.011592 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011011 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009171 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007027 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.007493 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.016607 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009171 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010681 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.006991 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014574 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007073 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010279 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.008917 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.007892 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018992 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.017564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.006506
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
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= 0.741671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1217929328 3.3141542889
2 0.1511586224 4.1132353500
3 0.6272162282 17.0674217696
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.098938080970782
@@ 8 2 -109.069572391413743
@@ 8 3 -108.593514785536385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3391 %
Double Excitation Contribution (+/-): 0.1067 % / 0.5543 %
||T1||/||T2|| : 12.2596
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 | 15 | | 0.699029 |
| 7 2 | 1 1 | 7 | | 0.699029 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004971 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004971 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004419 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005126 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004419 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005126 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006774 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004670 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006774 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004670 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005901 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005033 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013282 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007397 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003859 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007335 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007335 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003859 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006626 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013282 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004203 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007397 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005901 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005033 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003666 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003666 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003260 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007223 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012441 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003937 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004129 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004055 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004220 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004011 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004441 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003829 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004006 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003262 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003912 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003778 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004725 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003826 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004623 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005993 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005656 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005335 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.016087 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004311 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003997 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003508 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012623 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004197 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003282 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003307 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005476 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003417 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004054 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004185 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004164 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003992 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003260 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007223 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004011 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004725 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004055 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004441 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003829 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012441 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004220 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003912 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003778 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004006 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003262 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003937 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004129 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005993 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003826 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004623 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003508 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003282 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003307 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005656 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004054 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005335 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.016087 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003997 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004197 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005476 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003417 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012623 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004185 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004311 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004164 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003992 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005746 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006700 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004145 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004109 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003612 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005509 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003636 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003719 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004862 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009306 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005086 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003952 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007427 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003690 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004417 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005332 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004571 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.003997 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005746 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006700 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006626 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003636 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004203 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003719 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004862 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003612 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004145 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004109 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005086 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003952 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007427 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003690 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004417 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005332 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004571 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.003997 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009306 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.003252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8393 %
Double Excitation Contribution (+/-): 0.1258 % / 1.0349 %
||T1||/||T2|| : 9.2278
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 | 15 | | 0.698769 |
| 7 2 | 1 1 | 7 | | -0.698769 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027483 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.034460 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027483 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.034460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8259 %
Double Excitation Contribution (+/-): 0.6561 % / 97.5180 %
||T1||/||T2|| : 0.1364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.045852 |
| 8 1 | 1 2 | 4 | | -0.120297 |
| 8 1 | 3 2 | 6 | | -0.027376 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.683213 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.683213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.027025
Printed all double excitations greater than 0.198166
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= 0.627216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125751 3.421851
2 0.155465 4.230408
3 0.632752 17.218060
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= 0.632752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125584 3.417310
2 0.155278 4.225332
3 0.632495 17.211063
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= 0.632495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125592 3.417522
2 0.155286 4.225560
3 0.632506 17.211377
Converged root to diff. -0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.588224518914515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3362 %
Double Excitation Contribution (+/-): 0.1054 % / 0.5584 %
||T1||/||T2|| : 12.2334
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 | 15 | | 0.698882 |
| 7 2 | 1 1 | 7 | | 0.698882 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005007 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005007 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004501 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005180 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004501 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005180 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006813 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004703 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006813 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004703 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006250 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005288 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013556 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007613 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003324 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003889 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007339 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007339 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003889 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006435 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013556 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004129 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007613 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003324 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006250 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005288 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003688 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003688 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003266 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007230 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012426 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003944 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004120 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004057 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004221 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.004004 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004440 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003832 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004007 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003909 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003752 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004723 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003847 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004641 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006045 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005678 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005047 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.016027 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004304 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003846 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003513 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012606 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004198 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003278 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003308 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005472 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003423 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004052 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004186 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004172 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003995 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003266 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007230 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.004004 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004723 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004057 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004440 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003832 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012426 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004221 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003909 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003752 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004007 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003944 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004120 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006045 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003847 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004641 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003513 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003278 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003308 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005678 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004052 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005047 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.016027 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003846 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004198 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005472 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003423 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012606 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004186 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004304 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004172 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003995 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005744 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006697 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003744 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004365 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003608 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005500 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004031 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003972 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004852 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009283 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004876 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003864 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007421 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003674 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004400 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005313 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004555 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004001 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005744 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006697 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006435 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004031 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004129 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003972 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004852 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003608 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003744 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004365 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004876 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003864 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007421 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003674 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004400 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005313 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004555 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004001 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009283 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.003259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8427 %
Double Excitation Contribution (+/-): 0.1246 % / 1.0327 %
||T1||/||T2|| : 9.2416
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 | 15 | | 0.698659 |
| 7 2 | 1 1 | 7 | | -0.698659 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027056 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.034181 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027056 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.034181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8681 %
Double Excitation Contribution (+/-): 0.6525 % / 97.4794 %
||T1||/||T2|| : 0.1380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.046749 |
| 8 1 | 1 2 | 4 | | -0.121564 |
| 8 1 | 3 2 | 6 | | -0.027474 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682890 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.027336
Printed all double excitations greater than 0.198123
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= 0.155286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136221 3.706775
2 0.167161 4.548682
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= 0.167161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136035 3.701713
2 0.166946 4.542827
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= 0.166946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136039 3.701805
2 0.166950 4.542929
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.053781451429103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3306 %
Double Excitation Contribution (+/-): 0.1019 % / 0.5675 %
||T1||/||T2|| : 12.1817
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 | 15 | | 0.698481 |
| 7 2 | 1 1 | 7 | | 0.698481 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005124 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005124 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004703 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005303 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004703 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005303 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006917 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004785 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006917 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004785 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007070 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005877 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014177 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008098 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003534 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003950 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007323 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007323 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003950 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005899 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014177 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003932 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008098 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003534 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007070 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005877 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003756 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003756 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003279 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007238 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012367 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003955 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004081 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004060 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004218 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003975 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004433 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003837 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004005 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003891 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003675 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004710 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003897 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004687 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006165 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005724 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004261 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015832 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004274 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003420 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003527 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012538 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003312 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005451 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003438 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004044 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004184 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004180 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004003 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003279 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007238 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003975 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004710 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004060 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004433 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003837 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012367 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004218 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003891 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003675 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004005 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003955 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004081 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006165 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003897 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004687 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003527 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003312 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005724 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004044 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004261 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015832 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003420 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005451 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003438 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012538 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004184 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004274 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004180 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004003 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005729 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006677 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004971 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003593 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005437 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004980 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004568 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004832 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009172 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004272 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003602 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007392 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003624 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004336 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005244 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004513 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004007 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005729 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006677 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005899 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004980 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003932 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004568 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004832 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003593 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004971 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004272 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003602 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007392 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003624 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004336 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005244 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004513 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004007 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009172 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8580 %
Double Excitation Contribution (+/-): 0.1211 % / 1.0210 %
||T1||/||T2|| : 9.3039
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 | 15 | | 0.698354 |
| 7 2 | 1 1 | 7 | | -0.698354 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.025723 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.033231 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.025723 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.033231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021373
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136524 3.715008
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136517 3.714808
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.084214329836087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3303 %
Double Excitation Contribution (+/-): 0.1018 % / 0.5679 %
||T1||/||T2|| : 12.1789
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 | 15 | | 0.698465 |
| 7 2 | 1 1 | 7 | | 0.698465 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.005130 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.005130 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.004712 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005313 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.004712 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005313 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006923 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.004792 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006923 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | 0.004792 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007101 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005908 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.014199 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008123 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003544 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003950 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007319 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007319 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003950 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005879 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.014199 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003928 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008123 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003544 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007101 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005908 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003760 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003760 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003280 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007239 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012366 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003954 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.004079 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | -0.004061 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004218 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003973 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.004433 |
| 5 3 2 1 | 6 1 1 1 | 22 1 | (-) 1333 | 0.003837 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004004 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.003889 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003673 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004711 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003900 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.004693 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.006173 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.005722 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004231 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.015822 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004271 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003406 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003528 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012536 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004196 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003312 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005450 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (-) 2102 | -0.003439 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004044 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004184 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004181 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004003 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003280 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007239 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003973 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004711 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | -0.004061 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.004433 |
| 8 2 2 1 | 3 1 1 1 | 19 1 | (-) 2850 | 0.003837 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012366 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004218 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.003889 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003673 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004004 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003954 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.004079 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.006173 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003900 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | -0.004693 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003528 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003312 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.005722 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004044 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004231 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.015822 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003406 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004196 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005450 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (-) 3736 | -0.003439 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012536 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004184 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004271 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004181 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004003 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005728 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006676 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004998 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003594 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005429 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.005016 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004594 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004832 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009161 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004250 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.003592 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007390 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003623 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004332 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005240 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004511 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | -0.004007 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005728 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006676 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005879 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.005016 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003928 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004594 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004832 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003594 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004998 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004250 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.003592 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007390 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003623 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004332 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005240 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004511 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | -0.004007 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009161 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003273
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7184201250
Total MP2 energy: -109.2457002728
Total CC2 energy: -109.2770530383
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6311061 | 17.17327 | 138511.786 | 92.50 |
| ^1Ag | 2 | 0.6794415 | 18.48854 | 149120.178 | 87.31 |
| ^1Ag | 3 | 0.7516614 | 20.45375 | 164970.602 | 87.28 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6004102 | 16.33799 | 131774.799 | 97.18 |
| ^3Ag | 2 | 0.6362446 | 17.31310 | 139639.540 | 96.63 |
| ^3Ag | 3 | 0.7357386 | 20.02047 | 161475.962 | 96.43 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4624515 | 12.58395 | 101496.377 | 83.10 |
| ^1B3u | 2 | 0.6600943 | 17.96208 | 144873.947 | 95.72 |
| ^1B3u | 3 | 0.7462583 | 20.30672 | 163784.755 | 91.13 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3898427 | 10.60816 | 85560.592 | 96.41 |
| ^3B3u | 2 | 0.6362602 | 17.31352 | 139642.975 | 98.72 |
| ^3B3u | 3 | 0.7344746 | 19.98607 | 161198.530 | 96.14 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4624515 | 12.58395 | 101496.377 | 83.10 |
| ^1B2u | 2 | 0.6600943 | 17.96208 | 144873.947 | 95.72 |
| ^1B2u | 3 | 0.7462583 | 20.30672 | 163784.755 | 91.13 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3898427 | 10.60816 | 85560.592 | 96.41 |
| ^3B2u | 2 | 0.6362602 | 17.31352 | 139642.975 | 98.72 |
| ^3B2u | 3 | 0.7344746 | 19.98607 | 161198.530 | 96.14 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7516614 | 20.45375 | 164970.607 | 81.26 |
| ^1B1g | 2 | 0.7590882 | 20.65584 | 166600.605 | 82.82 |
| ^1B1g | 3 | 1.0028779 | 27.28970 | 220106.252 | 14.44 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7487095 | 20.37342 | 164322.741 | 95.58 |
| ^3B1g | 2 | 0.7585023 | 20.63990 | 166472.003 | 94.54 |
| ^3B1g | 3 | 1.0003229 | 27.22017 | 219545.496 | 36.58 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2716458 | 7.39186 | 59619.357 | 97.15 |
| ^1B1u | 2 | 0.3832612 | 10.42907 | 84116.114 | 96.40 |
| ^1B1u | 3 | 0.5665537 | 15.41671 | 124344.169 | 93.76 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1572313 | 4.27848 | 34508.284 | 99.37 |
| ^3B1u | 2 | 0.2025572 | 5.51186 | 44456.158 | 99.33 |
| ^3B1u | 3 | 0.4276534 | 11.63704 | 93859.077 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2380621 | 6.47800 | 52248.600 | 94.05 |
| ^1B2g | 2 | 0.5054779 | 13.75475 | 110939.567 | 97.33 |
| ^1B2g | 3 | 0.7494193 | 20.39274 | 164478.522 | 86.36 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2017558 | 5.49005 | 44280.278 | 98.38 |
| ^3B2g | 2 | 0.4580775 | 12.46492 | 100536.399 | 99.28 |
| ^3B2g | 3 | 0.7297833 | 19.85841 | 160168.918 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2380621 | 6.47800 | 52248.600 | 94.05 |
| ^1B3g | 2 | 0.5054779 | 13.75475 | 110939.567 | 97.33 |
| ^1B3g | 3 | 0.7494193 | 20.39274 | 164478.522 | 86.36 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2017558 | 5.49005 | 44280.278 | 98.38 |
| ^3B3g | 2 | 0.4580775 | 12.46492 | 100536.399 | 99.28 |
| ^3B3g | 3 | 0.7297833 | 19.85841 | 160168.918 | 96.94 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2437488 | 6.63274 | 53496.685 | 97.64 |
| ^1Au | 2 | 0.2716459 | 7.39186 | 59619.380 | 97.15 |
| ^1Au | 3 | 0.8850437 | 24.08326 | 194244.631 | 92.54 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2025565 | 5.51184 | 44456.011 | 99.33 |
| ^3Au | 2 | 0.2407704 | 6.55170 | 52842.998 | 99.12 |
| ^3Au | 3 | 0.8795310 | 23.93326 | 193034.737 | 98.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6459468995
2 ^1Ag -108.5976115099
3 ^1Ag -108.5253916609
1 ^3Ag -108.6766428702
2 ^3Ag -108.6408084742
3 ^3Ag -108.5413144124
1 ^1B3u -108.8146015130
2 ^1B3u -108.6169587587
3 ^1B3u -108.5307947782
1 ^3B3u -108.8872102925
2 ^3B3u -108.6407928248
3 ^3B3u -108.5425784866
1 ^1B2u -108.8146015130
2 ^1B2u -108.6169587587
3 ^1B2u -108.5307947782
1 ^3B2u -108.8872102925
2 ^3B2u -108.6407928248
3 ^3B2u -108.5425784866
1 ^1B1g -108.5253916407
2 ^1B1g -108.5179648226
3 ^1B1g -108.2741751539
1 ^3B1g -108.5283435320
2 ^3B1g -108.5185507761
3 ^3B1g -108.2767301474
1 ^1B1u -109.0054072570
2 ^1B1u -108.8937918194
3 ^1B1u -108.7104993116
1 ^3B1u -109.1198217278
2 ^3B1u -109.0744958768
3 ^3B1u -108.8493996126
1 ^1B2g -109.0389908991
2 ^1B2g -108.7715751720
3 ^1B2g -108.5276337429
1 ^3B2g -109.0752972439
2 ^3B2g -108.8189754962
3 ^3B2g -108.5472697423
1 ^1B3g -109.0389908991
2 ^1B3g -108.7715751720
3 ^1B3g -108.5276337429
1 ^3B3g -109.0752972439
2 ^3B3g -108.8189754962
3 ^3B3g -108.5472697423
1 ^1Au -109.0333042031
2 ^1Au -109.0054071532
3 ^1Au -108.3920093706
1 ^3Au -109.0744965485
2 ^3Au -109.0362826193
3 ^3Au -108.3975220519
Total SCF energy: -108.7184201250
Total RSTAR energy: -109.2770530383
Total CCSD energy: -109.1775345637
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3480974 | 9.47221 | 76398.546 | 1.02 |
| ^1Ag | 2 | 0.4093485 | 11.13894 | 89841.612 | 0.03 |
| ^1Ag | 3 | 0.4876035 | 13.26837 | 107016.597 | 3.67 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5397212 | 14.68656 | 118455.110 | 12.72 |
| ^3Ag | 2 | 0.6076465 | 16.53490 | 133362.998 | 93.82 |
| ^3Ag | 3 | 0.6143693 | 16.71784 | 134838.475 | 82.71 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4066915 | 11.06664 | 89258.458 | 43.60 |
| ^1B3u | 2 | 0.5215474 | 14.19203 | 114466.426 | 38.47 |
| ^1B3u | 3 | 0.5502703 | 14.97362 | 120770.366 | 21.40 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3745240 | 10.19132 | 82198.511 | 94.15 |
| ^3B3u | 2 | 0.4118747 | 11.20768 | 90396.048 | 3.43 |
| ^3B3u | 3 | 0.4740768 | 12.90029 | 104047.828 | 22.38 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4066915 | 11.06664 | 89258.458 | 43.60 |
| ^1B2u | 2 | 0.5215474 | 14.19203 | 114466.426 | 38.47 |
| ^1B2u | 3 | 0.5502703 | 14.97362 | 120770.366 | 21.40 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3745240 | 10.19132 | 82198.511 | 94.15 |
| ^3B2u | 2 | 0.4118747 | 11.20768 | 90396.048 | 3.43 |
| ^3B2u | 3 | 0.4740768 | 12.90029 | 104047.828 | 22.38 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4876034 | 13.26836 | 107016.579 | 1.94 |
| ^1B1g | 2 | 0.4901790 | 13.33845 | 107581.852 | 3.54 |
| ^1B1g | 3 | 0.5315298 | 14.46366 | 116657.312 | 5.42 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3463415 | 9.42443 | 76013.164 | 0.26 |
| ^3B1g | 2 | 0.4058023 | 11.04244 | 89063.303 | 0.98 |
| ^3B1g | 3 | 0.5088648 | 13.84692 | 111682.916 | 12.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2133396 | 5.80527 | 46822.633 | 95.50 |
| ^1B1u | 2 | 0.3573734 | 9.72462 | 78434.395 | 95.78 |
| ^1B1u | 3 | 0.5978008 | 16.26699 | 131202.100 | 93.52 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0790424 | 2.15085 | 17347.806 | 99.42 |
| ^3B1u | 2 | 0.1408781 | 3.83349 | 30919.165 | 99.32 |
| ^3B1u | 3 | 0.3977706 | 10.82389 | 87300.547 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2124961 | 5.78231 | 46637.500 | 94.44 |
| ^1B2g | 2 | 0.4489305 | 12.21602 | 98528.858 | 95.79 |
| ^1B2g | 3 | 0.6434814 | 17.51002 | 141227.834 | 51.99 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1686833 | 4.59011 | 37021.708 | 98.76 |
| ^3B2g | 2 | 0.3999962 | 10.88445 | 87789.010 | 99.06 |
| ^3B2g | 3 | 0.6458988 | 17.57580 | 141758.393 | 72.08 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2124961 | 5.78231 | 46637.500 | 94.44 |
| ^1B3g | 2 | 0.4489305 | 12.21602 | 98528.858 | 95.79 |
| ^1B3g | 3 | 0.6434814 | 17.51002 | 141227.834 | 51.99 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1686833 | 4.59011 | 37021.708 | 98.76 |
| ^3B3g | 2 | 0.3999962 | 10.88445 | 87789.010 | 99.06 |
| ^3B3g | 3 | 0.6458988 | 17.57580 | 141758.393 | 72.08 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1913234 | 5.20618 | 41990.641 | 96.93 |
| ^1Au | 2 | 0.2133397 | 5.80527 | 46822.645 | 95.50 |
| ^1Au | 3 | 0.8342301 | 22.70056 | 183092.340 | 81.36 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1408778 | 3.83348 | 30919.106 | 99.32 |
| ^3Au | 2 | 0.1786302 | 4.86077 | 39204.796 | 98.91 |
| ^3Au | 3 | 0.7416705 | 20.18188 | 162777.868 | 3.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8294371735
2 ^1Ag -108.7681860542
3 ^1Ag -108.6899310643
1 ^3Ag -108.6378133661
2 ^3Ag -108.5698880293
3 ^3Ag -108.5631652604
1 ^1B3u -108.7708430999
2 ^1B3u -108.6559871446
3 ^1B3u -108.6272642807
1 ^3B3u -108.8030105859
2 ^3B3u -108.7656598583
3 ^3B3u -108.7034577711
1 ^1B2u -108.7708430999
2 ^1B2u -108.6559871446
3 ^1B2u -108.6272642807
1 ^3B2u -108.8030105859
2 ^3B2u -108.7656598583
3 ^3B2u -108.7034577711
1 ^1B1g -108.6899311467
2 ^1B1g -108.6873555726
3 ^1B1g -108.6460047335
1 ^3B1g -108.8311931016
2 ^3B1g -108.7717322924
3 ^3B1g -108.6686697510
1 ^1B1u -108.9641949494
2 ^1B1u -108.8201611623
3 ^1B1u -108.5797338066
1 ^3B1u -109.0984921410
2 ^3B1u -109.0366564829
3 ^3B1u -108.7797639994
1 ^1B2g -108.9650384743
2 ^1B2g -108.7286040510
3 ^1B2g -108.5340531990
1 ^3B2g -109.0088512483
2 ^3B2g -108.7775383978
3 ^3B2g -108.5316357960
1 ^1B3g -108.9650384743
2 ^1B3g -108.7286040510
3 ^1B3g -108.5340531990
1 ^3B3g -109.0088512483
2 ^3B3g -108.7775383978
3 ^3B3g -108.5316357960
1 ^1Au -108.9862111241
2 ^1Au -108.9641948954
3 ^1Au -108.3433044741
1 ^3Au -109.0366567502
2 ^3Au -108.9989043689
3 ^3Au -108.4358640202
Total SCF energy: -108.7184201250
Total RSTAR energy: -109.1775345637
Total CC3 energy: -109.2207310138
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2784577 | 7.57722 | 61114.398 | 0.73 |
| ^1Ag | 2 | 0.3466729 | 9.43345 | 76085.899 | 0.02 |
| ^1Ag | 3 | 0.4066597 | 11.06577 | 89251.486 | 0.21 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4489763 | 12.21727 | 98538.903 | 3.15 |
| ^3Ag | 2 | 0.5366060 | 14.60179 | 117771.397 | 24.82 |
| ^3Ag | 3 | 0.5939525 | 16.16227 | 130357.514 | 97.13 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3385417 | 9.21219 | 74301.308 | 17.15 |
| ^1B3u | 2 | 0.4436510 | 12.07236 | 97370.136 | 6.17 |
| ^1B3u | 3 | 0.4913369 | 13.36996 | 107835.993 | 65.79 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3208668 | 8.73123 | 70422.123 | 6.14 |
| ^3B3u | 2 | 0.3420110 | 9.30659 | 75062.739 | 58.21 |
| ^3B3u | 3 | 0.4008901 | 10.90878 | 87985.217 | 79.65 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3385417 | 9.21219 | 74301.308 | 17.15 |
| ^1B2u | 2 | 0.4436510 | 12.07236 | 97370.136 | 6.17 |
| ^1B2u | 3 | 0.4913369 | 13.36996 | 107835.993 | 65.79 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3208668 | 8.73123 | 70422.123 | 6.14 |
| ^3B2u | 2 | 0.3420110 | 9.30659 | 75062.739 | 58.21 |
| ^3B2u | 3 | 0.4008901 | 10.90878 | 87985.217 | 79.65 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3466729 | 9.43345 | 76085.903 | 0.02 |
| ^1B1g | 2 | 0.4066555 | 11.06566 | 89250.557 | 0.11 |
| ^1B1g | 3 | 0.4207425 | 11.44899 | 92342.308 | 2.11 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2806574 | 7.63708 | 61597.169 | 0.22 |
| ^3B1g | 2 | 0.3322985 | 9.04230 | 72931.080 | 0.67 |
| ^3B1g | 3 | 0.4273973 | 11.63007 | 93802.873 | 2.78 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1968907 | 5.35767 | 43212.504 | 95.88 |
| ^1B1u | 2 | 0.2951424 | 8.03123 | 64776.263 | 96.31 |
| ^1B1u | 3 | 0.5385211 | 14.65391 | 118191.730 | 92.04 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0841272 | 2.28922 | 18463.792 | 99.36 |
| ^3B1u | 2 | 0.1365217 | 3.71494 | 29963.046 | 99.33 |
| ^3B1u | 3 | 0.3910280 | 10.64041 | 85820.722 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2047918 | 5.57267 | 44946.600 | 93.78 |
| ^1B2g | 2 | 0.4305364 | 11.71549 | 94491.826 | 94.93 |
| ^1B2g | 3 | 0.5768457 | 15.69677 | 126602.991 | 34.62 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1636025 | 4.45185 | 35906.590 | 98.63 |
| ^3B2g | 2 | 0.3876338 | 10.54805 | 85075.787 | 98.91 |
| ^3B2g | 3 | 0.5603606 | 15.24819 | 122984.925 | 17.27 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2047918 | 5.57267 | 44946.600 | 93.78 |
| ^1B3g | 2 | 0.4305364 | 11.71549 | 94491.826 | 94.93 |
| ^1B3g | 3 | 0.5768457 | 15.69677 | 126602.991 | 34.62 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1636025 | 4.45185 | 35906.590 | 98.63 |
| ^3B3g | 2 | 0.3876338 | 10.54805 | 85075.787 | 98.91 |
| ^3B3g | 3 | 0.5603606 | 15.24819 | 122984.925 | 17.27 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1774054 | 4.82745 | 38935.976 | 97.35 |
| ^1Au | 2 | 0.1968891 | 5.35763 | 43212.166 | 95.88 |
| ^1Au | 3 | 0.7833628 | 21.31639 | 171928.259 | 1.51 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1365167 | 3.71481 | 29961.949 | 99.33 |
| ^3Au | 2 | 0.1669496 | 4.54293 | 36641.193 | 98.86 |
| ^3Au | 3 | 0.6325065 | 17.21138 | 138819.129 | 1.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9422733240
2 ^1Ag -108.8740581464
3 ^1Ag -108.8140713197
1 ^3Ag -108.7717547304
2 ^3Ag -108.6841250412
3 ^3Ag -108.6267784730
1 ^1B3u -108.8821893406
2 ^1B3u -108.7770800277
3 ^1B3u -108.7293940733
1 ^3B3u -108.8998642112
2 ^3B3u -108.8787200087
3 ^3B3u -108.8198408659
1 ^1B2u -108.8821893406
2 ^1B2u -108.7770800277
3 ^1B2u -108.7293940733
1 ^3B2u -108.8998642112
2 ^3B2u -108.8787200087
3 ^3B2u -108.8198408659
1 ^1B1g -108.8740581292
2 ^1B1g -108.8140755527
3 ^1B1g -108.7999884980
1 ^3B1g -108.9400736603
2 ^3B1g -108.8884325593
3 ^3B1g -108.7933336750
1 ^1B1u -109.0238403584
2 ^1B1u -108.9255886415
3 ^1B1u -108.6822098649
1 ^3B1u -109.1366037864
2 ^3B1u -109.0842093280
3 ^3B1u -108.8297030299
1 ^1B2g -109.0159392333
2 ^1B2g -108.7901945738
3 ^1B2g -108.6438853385
1 ^3B2g -109.0571285507
2 ^3B2g -108.8330972022
3 ^3B2g -108.6603704615
1 ^1B3g -109.0159392333
2 ^1B3g -108.7901945738
3 ^1B3g -108.6438853385
1 ^3B3g -109.0571285507
2 ^3B3g -108.8330972022
3 ^3B3g -108.6603704615
1 ^1Au -109.0433256542
2 ^1Au -109.0238418949
3 ^1Au -108.4373682194
1 ^3Au -109.0842143298
2 ^3Au -109.0537814514
3 ^3Au -108.5882245189
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9246.389 2217.728
Date and time (Linux) : Wed Oct 9 10:09:00 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 34 minutes 7 seconds
Total wall time used in DALTON: 36 minutes 58 seconds
Date and time (Linux) : Wed Oct 9 10:09:00 2019
Host name : nazare086.cluster
Reference in New Issue View Git Blame Copy Permalink