loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-23.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

18481 lines
846 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 09:27:03 2019
Host name : nazare073.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 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 1.15000000 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 1.1500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
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: 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.371733 0.000000 1.000000 0.000000
IC 10.371733 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48726.57 MHz ( 1.625344 cm-1)
@ Nuclear repulsion energy : 21.304347826087 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 0.35 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.11 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
-15.687168 -1.319502 -0.499788
Huckel EHT eigenvalues for symmetry : 2
-0.627453
Huckel EHT eigenvalues for symmetry : 3
-0.627453
Huckel EHT eigenvalues for symmetry : 5
-15.684969 -0.827130 -0.259043
Huckel EHT eigenvalues for symmetry : 6
-0.389947
Huckel EHT eigenvalues for symmetry : 7
-0.389947
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:27:03 2019
Host name : nazare073.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 -108.670890545 2.47D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011495
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.919761859 4.48D-01 -2.49D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.004024
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.928662223 9.33D-02 -8.90D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008179
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.929372757 2.00D-02 -7.11D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007479
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.929412434 3.32D-03 -3.97D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007642
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.929413625 3.18D-04 -1.19D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007622
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.929413632 2.44D-05 -7.37D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007625
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.929413632 3.19D-06 -5.27D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007625
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.929413632 4.29D-07 -9.95D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.929413632237 4.29D-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 -15.72215769 -1.38712129 -0.62065111 0.39447118 0.55656753
1.05629844 1.62303189 2.00643070 2.93722438 3.80376570
4.38601419 4.75240057 5.66504862 6.69309652 8.55455611
11.55903841
2 B3u -0.56675445 0.54342612 1.26397839 2.59724486 3.89042781
4.01573183 5.24942846 5.46209595
3 B2u -0.56675445 0.54342612 1.26397839 2.59724486 3.89042781
4.01573183 5.24942846 5.46209595
4 B1g 1.05629844 3.80376570 4.75240057
5 B1u -15.72023330 -0.81550113 0.39509449 0.68494048 0.89957353
1.46750171 1.81198599 2.10140071 4.52827947 4.60411554
4.84886767 5.08617595 6.24399118 9.78476283 11.98707846
15.41964932
6 B2g 0.10536563 0.68680237 1.90533453 2.99746322 4.35958760
4.94417623 5.93510032 6.40892141
7 B3g 0.10536563 0.68680237 1.90533453 2.99746322 4.35958760
4.94417623 5.93510032 6.40892141
8 Au 1.46750171 4.84886767 5.08617595
E(LUMO) : 0.10536563 au (symmetry 7)
- E(HOMO) : -0.56675445 au (symmetry 2)
------------------------------------------
gap : 0.67212008 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.152 0.030
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.929413632237
@ Nuclear repulsion: 21.304347826087
@ Electronic energy: -130.233761458324
@ Final gradient norm: 0.000000428633
Date and time (Linux) : Wed Oct 9 09:27:03 2019
Host name : nazare073.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 0.7045 -0.0180 0.0085 0.0312 0.0429 -0.0000 -0.2732
2 N :s -0.0090 0.6084 0.2604 -0.1902 0.1173 -0.0000 -1.4299
3 N :s 0.0033 0.0010 -0.0122 -0.5621 0.0367 -0.0000 0.8048
4 N :s 0.0002 -0.1130 0.1770 2.2184 0.0722 0.0000 -1.3580
5 N :pz -0.0048 -0.2871 0.6891 -0.1423 -0.0268 0.0000 0.2272
6 N :pz 0.0035 0.0394 -0.0447 -0.0643 -0.9245 -0.0000 -0.7626
7 N :pz 0.0015 0.0738 -0.0728 -0.0284 1.2359 -0.0000 0.6802
8 N :dxx 0.0006 -0.0025 0.0019 -0.0606 -0.0070 0.0048 0.1050
9 N :dyy 0.0006 -0.0025 0.0019 -0.0606 -0.0070 -0.0048 0.1050
10 N :dzz 0.0010 0.0112 -0.0119 -0.0703 0.0276 0.0000 0.1119
11 N :dxx 0.0014 -0.0046 -0.0048 -0.4149 0.0402 -0.3129 0.8642
12 N :dyy 0.0014 -0.0046 -0.0048 -0.4149 0.0402 0.3129 0.8642
13 N :dzz 0.0012 0.0112 -0.0202 -0.4405 0.0102 0.0000 0.2456
14 N :fxxz -0.0002 0.0002 -0.0004 -0.0046 0.0613 0.0042 0.0377
15 N :fyyz -0.0002 0.0002 -0.0004 -0.0046 0.0613 -0.0042 0.0377
16 N :fzzz -0.0001 -0.0036 0.0029 0.0066 0.0629 0.0000 0.0459
Orbital 8 9 10 11 12 13
1 N :s 0.5362 -0.1436 -0.0000 0.1523 -0.0000 -0.1703
2 N :s 2.4670 -0.6194 -0.0000 0.7185 -0.0000 -0.6148
3 N :s -0.4468 -0.0719 0.0000 -0.3401 0.0000 0.1963
4 N :s -0.0565 0.4248 0.0000 0.2655 -0.0000 0.1378
5 N :pz 0.8436 2.7204 -0.0000 -0.7980 0.0000 -0.2482
6 N :pz -1.6063 -3.9995 0.0000 0.7639 -0.0000 3.8208
7 N :pz 0.4247 -0.4236 0.0000 -0.0694 0.0000 -0.6016
8 N :dxx -0.0772 0.0148 0.0474 0.1379 -0.4090 0.1200
9 N :dyy -0.0772 0.0148 -0.0474 0.1379 0.4090 0.1200
10 N :dzz -0.0607 0.0039 -0.0000 -0.4758 0.0000 -0.2126
11 N :dxx -0.2402 -0.0775 -0.0715 -0.3593 0.1797 -0.0296
12 N :dyy -0.2402 -0.0775 0.0715 -0.3593 -0.1797 -0.0296
13 N :dzz -0.8651 0.2359 -0.0000 0.1117 0.0000 0.2204
14 N :fxxz 0.0958 0.1994 -0.3158 -0.0841 -0.0352 -0.5071
15 N :fyyz 0.0958 0.1994 0.3158 -0.0841 0.0352 -0.5071
16 N :fzzz 0.0949 0.3383 0.0000 0.0361 -0.0000 -0.6288
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6203 -0.0934 0.1271 -3.1251 -0.1906 0.0000 -0.0001
2 N :px -0.0162 -1.0673 0.3572 4.7720 -0.2276 -0.0000 -0.5687
3 N :px -0.0061 0.8343 -0.1457 0.4279 0.1395 0.0000 0.0855
4 N :dxz -0.0152 0.0086 0.0071 0.0177 -0.4296 -0.0000 0.7420
5 N :dxz -0.0384 0.0662 0.6173 0.0800 0.2700 0.0000 -0.3850
6 N :fxxx 0.0004 0.0748 -0.0214 -0.3323 -0.0233 -0.1405 0.0019
7 N :fxyy 0.0004 0.0748 -0.0214 -0.3323 -0.0233 0.4215 0.0019
8 N :fxzz 0.0059 0.0727 -0.0090 -0.3579 0.3508 0.0000 0.3313
Orbital 8
1 N :px -0.8666
2 N :px 4.7352
3 N :px -0.2091
4 N :dxz 0.0237
5 N :dxz 0.0172
6 N :fxxx -0.7085
7 N :fxyy -0.7085
8 N :fxzz -0.5690
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6203 -0.0934 0.1271 -3.1251 -0.1906 0.0000 -0.0001
2 N :py -0.0162 -1.0673 0.3572 4.7720 -0.2276 -0.0000 -0.5687
3 N :py -0.0061 0.8343 -0.1457 0.4279 0.1395 0.0000 0.0855
4 N :dyz -0.0152 0.0086 0.0071 0.0177 -0.4296 -0.0000 0.7420
5 N :dyz -0.0384 0.0662 0.6173 0.0800 0.2700 0.0000 -0.3850
6 N :fxxy 0.0004 0.0748 -0.0214 -0.3323 -0.0233 0.4215 0.0019
7 N :fyyy 0.0004 0.0748 -0.0214 -0.3323 -0.0233 -0.1405 0.0019
8 N :fyzz 0.0059 0.0727 -0.0090 -0.3579 0.3508 0.0000 0.3313
Orbital 8
1 N :py -0.8666
2 N :py 4.7352
3 N :py -0.2091
4 N :dyz 0.0237
5 N :dyz 0.0172
6 N :fxxy -0.7085
7 N :fyyy -0.7085
8 N :fyzz -0.5690
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0096 -0.0948 0.8179
2 N :dxy 0.6259 0.1430 -0.3595
3 N :fxyz -0.0083 0.6315 0.0704
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7037 0.0027 -0.0226 0.0428 -0.0393 0.0000 -0.0903
2 N :s -0.0128 0.6742 -0.4220 0.1008 -0.5609 0.0000 -0.6909
3 N :s 0.0036 0.0099 -0.1581 0.7944 -0.6399 0.0000 1.0994
4 N :s -0.0023 0.0176 -2.8800 -8.4340 10.1530 -0.0000 -1.5549
5 N :pz -0.0047 0.2944 0.1005 0.4973 0.7107 0.0000 -0.7937
6 N :pz 0.0081 -0.0275 0.0856 0.2726 -0.3749 -0.0000 -0.8517
7 N :pz 0.0031 -0.0291 2.4956 2.4652 -4.4055 0.0000 -0.3104
8 N :dxx 0.0008 0.0022 -0.0241 0.0743 -0.0648 -0.0085 0.1238
9 N :dyy 0.0008 0.0022 -0.0241 0.0743 -0.0648 0.0085 0.1238
10 N :dzz 0.0010 -0.0010 -0.0076 0.0757 -0.0357 -0.0000 0.1079
11 N :dxx 0.0016 0.0058 -0.0714 0.6016 -0.6122 0.4240 0.6982
12 N :dyy 0.0016 0.0058 -0.0714 0.6016 -0.6122 -0.4240 0.6982
13 N :dzz 0.0004 0.0014 -0.3061 0.5488 0.0299 0.0000 1.6272
14 N :fxxz -0.0003 0.0012 0.0082 -0.0198 0.0162 0.0021 -0.0156
15 N :fyyz -0.0003 0.0012 0.0082 -0.0198 0.0162 -0.0021 -0.0156
16 N :fzzz -0.0004 0.0010 0.0257 0.0077 -0.0536 0.0000 -0.0547
Orbital 8 9 10 11 12
1 N :s -0.3879 0.0059 0.0358 0.0000 -0.0000
2 N :s -2.0101 0.2341 0.2903 0.0000 -0.0000
3 N :s 0.8957 0.8221 -0.0468 -0.0000 0.0000
4 N :s -7.9750 1.1686 1.9660 0.0000 -0.0000
5 N :pz 0.6747 2.0191 -1.1633 -0.0000 0.0000
6 N :pz 0.0910 -3.2944 1.8552 0.0000 -0.0000
7 N :pz 2.8860 -1.7685 -0.6022 -0.0000 0.0000
8 N :dxx 0.1010 0.1581 0.0992 0.4011 -0.1260
9 N :dyy 0.1010 0.1581 0.0992 -0.4011 0.1260
10 N :dzz 0.1011 -0.0240 -0.0704 0.0000 0.0000
11 N :dxx 1.0945 0.1832 -0.2832 -0.2139 0.1880
12 N :dyy 1.0945 0.1832 -0.2832 0.2139 -0.1880
13 N :dzz 0.0319 1.3937 0.2099 -0.0000 0.0000
14 N :fxxz 0.0330 -0.1205 0.0802 -0.1076 -0.4140
15 N :fyyz 0.0330 -0.1205 0.0802 0.1076 0.4140
16 N :fzzz 0.0617 -0.1433 -0.4577 -0.0000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6891 -0.2567 -0.5719 -3.2078 0.0000 -0.2159 -1.4254
2 N :px -0.1156 -1.0261 0.3049 5.1964 0.0000 -0.2652 6.0472
3 N :px 0.3838 1.5972 -0.7239 0.3313 0.0000 0.6332 -0.2556
4 N :dxz 0.0100 0.0146 -0.0355 0.0010 -0.0000 0.7519 0.3155
5 N :dxz 0.0073 -0.1300 1.4429 -0.5021 -0.0000 -1.1099 -0.4098
6 N :fxxx 0.0093 0.0657 -0.0331 -0.3112 -0.1485 0.0779 -0.7504
7 N :fxyy 0.0093 0.0657 -0.0331 -0.3112 0.4456 0.0779 -0.7504
8 N :fxzz 0.0079 0.0835 -0.0788 -0.3983 -0.0000 0.4055 -0.8146
Orbital 8
1 N :px 1.3990
2 N :px -3.6289
3 N :px -0.3977
4 N :dxz 0.3034
5 N :dxz 1.1243
6 N :fxxx 0.4371
7 N :fxyy 0.4371
8 N :fxzz -0.4725
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6891 -0.2567 -0.5719 -3.2078 0.0000 -0.2159 -1.4254
2 N :py -0.1156 -1.0261 0.3049 5.1964 -0.0000 -0.2652 6.0472
3 N :py 0.3838 1.5972 -0.7239 0.3313 -0.0000 0.6332 -0.2556
4 N :dyz 0.0100 0.0146 -0.0355 0.0010 0.0000 0.7519 0.3155
5 N :dyz 0.0073 -0.1300 1.4429 -0.5021 -0.0000 -1.1099 -0.4098
6 N :fxxy 0.0093 0.0657 -0.0331 -0.3112 0.4456 0.0779 -0.7504
7 N :fyyy 0.0093 0.0657 -0.0331 -0.3112 -0.1485 0.0779 -0.7504
8 N :fyzz 0.0079 0.0835 -0.0788 -0.3983 -0.0000 0.4055 -0.8146
Orbital 8
1 N :py 1.3990
2 N :py -3.6289
3 N :py -0.3977
4 N :dyz 0.3034
5 N :dyz 1.1243
6 N :fxxy 0.4371
7 N :fyyy 0.4371
8 N :fyzz -0.4725
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0170 -0.8022 0.2519
2 N :dxy 0.8481 0.4278 -0.3760
3 N :fxyz 0.0042 0.2151 0.8280
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:27:03 2019
Host name : nazare073.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 -15.7222
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.7202
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 : -109.3418940709695164
Iter. 1: Coupled cluster CC2 energy : -109.3413833042834398
Iter. 2: Coupled cluster CC2 energy : -109.3512687043911740
Iter. 3: Coupled cluster CC2 energy : -109.3532073654537982
Iter. 4: Coupled cluster CC2 energy : -109.3531307420042538
Iter. 5: Coupled cluster CC2 energy : -109.3531338367891834
Iter. 6: Coupled cluster CC2 energy : -109.3531375333052296
Iter. 7: Coupled cluster CC2 energy : -109.3531375876176384
Iter. 8: Coupled cluster CC2 energy : -109.3531374951269868
Iter. 9: Coupled cluster CC2 energy : -109.3531374566473033
Iter. 10: Coupled cluster CC2 energy : -109.3531374605830564
CC2 energy converged to within 0.10D-07 is -109.353137460583
Final 2-norm of the CC vector function: 2.22624214D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9294136322
Total MP2 energy: -109.3418940710
Total CC2 energy: -109.3531374606
+--------------------------------------------+
! 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. 34
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6535687140 17.7845093847
2 0.7848918227 21.3579929510
3 0.7945442206 21.6206480593
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.699568746566257
@@ 1 2 -108.568245637873659
@@ 1 3 -108.558593239955471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0624 %
Double Excitation Contribution : 5.9376 %
||T1||/||T2|| : 3.9802
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 | | 0.960541 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.109420 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.109420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193972
Printed all double excitations greater than 0.048734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3160 %
Double Excitation Contribution : 4.6840 %
||T1||/||T2|| : 4.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.589520 |
| 2 2 | 1 1 | 27 | | -0.421276 |
| 3 3 | 1 1 | 34 | | -0.421276 |
| 5 5 | 1 1 | 41 | | 0.493796 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 2 1 1 1 | 30 29 | 3707 | 0.046293 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.050104 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.047590 |
| 7 7 3 3 | 2 1 1 1 | 38 37 | 3983 | 0.046293 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.047590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2889 %
Double Excitation Contribution : 9.7111 %
||T1||/||T2|| : 3.0492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.590844 |
| 5 5 | 1 1 | 41 | | 0.732722 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.141936 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.141936 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.091804 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.091804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.190041
Printed all double excitations greater than 0.062325
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6148907480 16.7320283915
2 0.7434201255 20.2294906641
3 0.7736084028 21.0509554766
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.738246712565072
@@ 1 2 -108.609717335093919
@@ 1 3 -108.579529057786146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1445 %
Double Excitation Contribution (+/-): 0.6560 % / 1.1995 %
||T1||/||T2|| : 7.2727
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 | | 0.969976 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.038354 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.038354 |
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | -0.028200 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.051065 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.051065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6756 %
Double Excitation Contribution (+/-): 0.5079 % / 0.8165 %
||T1||/||T2|| : 8.6316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.475622 |
| 2 2 | 1 1 | 27 | | -0.412289 |
| 3 3 | 1 1 | 34 | | -0.412289 |
| 5 5 | 1 1 | 41 | | -0.616938 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.033009 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.033009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6859 %
Double Excitation Contribution (+/-): 0.4967 % / 0.8173 %
||T1||/||T2|| : 8.6660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.677906 |
| 2 2 | 1 1 | 27 | | 0.493443 |
| 3 3 | 1 1 | 34 | | 0.493443 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | 0.026707 |
| 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | 0.026707 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.025933 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.030595 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.030595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022927
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 15
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 0.4954200541 13.4810654372
2 0.6882135370 18.7272429746
3 0.7560477555 20.5731059563
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.857717406492995
@@ 2 2 -108.664923923555506
@@ 2 3 -108.597089705072065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4428 %
Double Excitation Contribution : 9.5572 %
||T1||/||T2|| : 3.0763
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 | | 0.937796 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.177713 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.142923 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.076488 |
| 8 5 3 1 | 2 12 1 1 | 32 12 | 3398 | 0.062761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.190203
Printed all double excitations greater than 0.061829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7892 %
Double Excitation Contribution : 3.2108 %
||T1||/||T2|| : 5.4905
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 | | 0.980696 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.068944 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048888 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.041042 |
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | -0.037889 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.044801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0181 %
Double Excitation Contribution : 5.9819 %
||T1||/||T2|| : 3.9645
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 | | -0.963843 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.066893 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.056067 |
| 5 1 2 5 | 1 4 1 1 | 17 48 | 4823 | -0.051219 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | -0.099563 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.098947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193926
Printed all double excitations greater than 0.048916
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 15
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 0.4042508776 11.0002259466
2 0.6621681930 18.0185131126
3 0.7481918392 20.3593356003
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.948886583019103
@@ 2 2 -108.690969267535479
@@ 2 3 -108.604945621344413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0192 %
Double Excitation Contribution (+/-): 0.5086 % / 1.4722 %
||T1||/||T2|| : 7.0346
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 | | 0.974512 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.047655 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.047394 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.063519 |
| 8 5 3 1 | 2 12 1 1 | 32 12 | (-) 3398 | -0.029033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0500 %
Double Excitation Contribution (+/-): 0.2994 % / 0.6506 %
||T1||/||T2|| : 10.2109
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 | | 0.970624 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.019556 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023566 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.019678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8770 %
Double Excitation Contribution (+/-): 0.6357 % / 1.4873 %
||T1||/||T2|| : 6.7900
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 | | -0.968315 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | 0.035303 |
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | 0.037139 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.032818 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | 0.048058 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029141
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 18
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 0.4954200541 13.4810654372
2 0.6882135370 18.7272429746
3 0.7560477555 20.5731059563
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.857717406492995
@@ 3 2 -108.664923923555506
@@ 3 3 -108.597089705072065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4428 %
Double Excitation Contribution : 9.5572 %
||T1||/||T2|| : 3.0763
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 | | 0.937796 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.142923 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.177713 |
| 5 5 3 1 | 13 12 1 1 | 32 12 | 3398 | 0.062761 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.076488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.190203
Printed all double excitations greater than 0.061829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7892 %
Double Excitation Contribution : 3.2108 %
||T1||/||T2|| : 5.4905
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 | | 0.980696 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.068944 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048888 |
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | -0.037889 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.041042 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.044801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0181 %
Double Excitation Contribution : 5.9819 %
||T1||/||T2|| : 3.9645
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 | | -0.963843 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.056067 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.066893 |
| 8 1 2 5 | 1 4 1 1 | 17 48 | 4823 | -0.051219 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | -0.098947 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | -0.099563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.193926
Printed all double excitations greater than 0.048916
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 18
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 0.4042508776 11.0002259466
2 0.6621681930 18.0185131126
3 0.7481918392 20.3593356003
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.948886583019103
@@ 3 2 -108.690969267535493
@@ 3 3 -108.604945621344413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0192 %
Double Excitation Contribution (+/-): 0.5086 % / 1.4722 %
||T1||/||T2|| : 7.0346
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 | | 0.974512 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.063519 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.047655 |
| 5 5 3 1 | 13 12 1 1 | 32 12 | (-) 3398 | -0.029033 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.047394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0500 %
Double Excitation Contribution (+/-): 0.2994 % / 0.6506 %
||T1||/||T2|| : 10.2109
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 | | 0.970624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.019556 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023566 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.019678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8770 %
Double Excitation Contribution (+/-): 0.6357 % / 1.4873 %
||T1||/||T2|| : 6.7900
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 | | -0.968315 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | 0.035303 |
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | 0.037139 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.032818 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | 0.048887 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | 0.048058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197866
Printed all double excitations greater than 0.029141
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 14
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 0.7946974935 21.6248188260
2 0.7998900564 21.7661156493
3 1.2063131167 32.8254496972
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.558439967094841
@@ 4 2 -108.553247404224507
@@ 4 3 -108.146824343838830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3036 %
Double Excitation Contribution : 4.6964 %
||T1||/||T2|| : 4.5048
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 | | 0.688945 |
| 3 2 | 1 1 | 7 | | 0.688885 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.054045 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | -0.046649 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | -0.055674 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.045687 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.054050 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.045693 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.055680 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.046655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195247
Printed all double excitations greater than 0.043342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7640 %
Double Excitation Contribution : 4.2360 %
||T1||/||T2|| : 4.7547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.690653 |
| 3 2 | 1 1 | 7 | | -0.690633 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.045968 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.046994 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.050184 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.045968 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.045970 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.045970 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.050185 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.046995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6744 %
Double Excitation Contribution : 7.3256 %
||T1||/||T2|| : 3.5568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.962159 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.147908 |
| 7 5 2 1 | 2 9 1 1 | 8 9 | 4494 | 0.060356 |
| 4 5 5 1 | 3 8 1 1 | 25 8 | 4486 | 0.060356 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | -0.094825 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | -0.094825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.192535
Printed all double excitations greater than 0.054132
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 14
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 0.7838383849 21.3293274503
2 0.8001970653 21.7744697871
3 1.2020318216 32.7089497302
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.569299075673158
@@ 4 2 -108.552940395301050
@@ 4 3 -108.151105638981804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8578 %
Double Excitation Contribution (+/-): 0.2126 % / 0.9296 %
||T1||/||T2|| : 9.3031
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 | | 0.701596 |
| 3 2 | 1 1 | 7 | | 0.701563 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.022581 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.025118 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.022590 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.025116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6685 %
Double Excitation Contribution (+/-): 0.2209 % / 1.1107 %
||T1||/||T2|| : 8.6083
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 | | -0.701007 |
| 3 2 | 1 1 | 7 | | 0.701084 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.027599 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.028463 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.027609 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.028457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1846 %
Double Excitation Contribution (+/-): 0.5406 % / 1.2748 %
||T1||/||T2|| : 7.3542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.986228 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.036307 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.036306 |
| 7 5 2 1 | 2 9 1 1 | 8 9 | (-) 4494 | 0.028885 |
| 4 5 5 1 | 3 8 1 1 | 25 8 | (-) 4486 | 0.028885 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.047218 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.047218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026947
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no. 37
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 0.3368518787 9.1662058925
2 0.5161322461 14.0446728525
3 0.6532339275 17.7753993800
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.016285581907624
@@ 5 2 -108.837005214456653
@@ 5 3 -108.699903533090563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6458 %
Double Excitation Contribution : 2.3542 %
||T1||/||T2|| : 6.4403
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 | | -0.691620 |
| 7 3 | 1 1 | 37 | | 0.691620 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.034615 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034615 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.032085 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.033775 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.032085 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.033775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2127 %
Double Excitation Contribution : 2.7873 %
||T1||/||T2|| : 5.9057
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 16 | | -0.230418 |
| 6 2 | 1 1 | 29 | | 0.640091 |
| 7 3 | 1 1 | 37 | | 0.640091 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.034786 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.034786 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.035633 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.035633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3369 %
Double Excitation Contribution : 5.6631 %
||T1||/||T2|| : 4.0814
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 | | 0.951079 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.060900 |
| 1 1 5 1 | 9 2 1 2 | 53 15 | 851 | 0.054237 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.100579 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.100579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194254
Printed all double excitations greater than 0.047595
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no. 37
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 0.2326981908 6.3320398739
2 0.2751211198 7.4864264943
3 0.6173677595 16.7994313034
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.120439269817666
@@ 5 2 -109.078016340814543
@@ 5 3 -108.735769701054750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4821 %
Double Excitation Contribution (+/-): 0.1700 % / 0.3480 %
||T1||/||T2|| : 13.8589
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 | | 0.690290 |
| 7 3 | 1 1 | 37 | | 0.690290 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.002969 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003770 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003770 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.002969 |
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003336 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004555 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004967 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003899 |
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.003336 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003899 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004555 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004967 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.005761 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003986 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010655 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.005894 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003996 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003054 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004559 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003129 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004032 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003795 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004555 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012707 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003154 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003129 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004032 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003795 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004555 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003240 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003228 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006215 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010655 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011295 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005894 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004084 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003996 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009151 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003103 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003054 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004679 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012707 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.005761 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003986 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003154 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004559 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003990 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003686 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003990 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003686 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003398 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003013 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004707 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004961 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004961 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009211 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003444 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009211 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003444 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003140 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004072 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.002988 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | -0.002951 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005880 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004781 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003548 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009229 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006754 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003666 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004177 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005250 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.009229 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007942 |
| 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | -0.002945 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003548 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003787 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003398 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003013 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004707 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009211 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004961 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003444 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009211 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003444 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004072 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003140 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.002988 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004961 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.009229 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003548 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.002951 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005880 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004781 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007942 |
| 7 1 1 3 | 1 10 1 1 | 1 27 | (+) 5639 | 0.002945 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003548 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006754 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003666 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.004177 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.005250 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.009229 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003787 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003129 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003129 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006215 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011295 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004084 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009151 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003103 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004679 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003240 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199481
Printed all double excitations greater than 0.002879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4519 %
Double Excitation Contribution (+/-): 0.1327 % / 0.4154 %
||T1||/||T2|| : 13.4702
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 | | 0.693425 |
| 7 3 | 1 1 | 37 | | -0.693425 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003748 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003748 |
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003197 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004441 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005202 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004114 |
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | -0.003197 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004114 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004441 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005202 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.005922 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004009 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.006711 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.013335 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004340 |
| 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | -0.003176 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010930 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003515 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005289 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004385 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003210 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003291 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.003834 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004049 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004689 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012997 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003286 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003633 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003887 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003291 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.003834 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004049 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004689 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003210 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003633 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003887 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.009993 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006711 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.007166 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.013335 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.004323 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004340 |
| 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | 0.003176 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010930 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003389 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003515 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005289 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.012997 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | 0.005922 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | -0.004009 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003286 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004385 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003623 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003611 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003623 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003611 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003444 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003037 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004727 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.002966 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004646 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009194 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003460 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.003878 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003252 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004248 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.002966 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.006078 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004906 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003790 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003480 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.003281 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.008903 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003521 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007574 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.003945 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003573 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.004611 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.005688 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003879 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003739 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003444 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003037 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.004727 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.003878 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.004646 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.002966 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.009194 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003460 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004248 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003252 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.002966 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003879 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.006078 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.003945 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004906 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.003281 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003790 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003521 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003480 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.007574 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003573 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.004611 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.005688 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008903 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.003739 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004761 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.004671 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.003679 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004521 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.004776 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004761 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.004671 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.009993 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.007166 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | 0.004323 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003389 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.003679 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004521 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.004776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.002961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2057 %
Double Excitation Contribution (+/-): 0.6126 % / 1.1817 %
||T1||/||T2|| : 7.3982
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 | | 0.961191 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.049417 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.049417 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036715 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026790
*******************************************************************************
--------------------------
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 0.2972800185 8.0894008005
2 0.7045939151 19.1729757366
3 0.8831574108 24.0319356225
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.055857442114473
@@ 6 2 -108.648543545453037
@@ 6 3 -108.469980049808413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8985 %
Double Excitation Contribution : 5.1015 %
||T1||/||T2|| : 4.3130
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 | | 0.962155 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.056983 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.119928 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.097727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194832
Printed all double excitations greater than 0.045173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6650 %
Double Excitation Contribution : 3.3350 %
||T1||/||T2|| : 5.3838
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 | | 0.960508 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.041721 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.047545 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.043428 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.040807 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.052991 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.046834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1008 %
Double Excitation Contribution : 8.8992 %
||T1||/||T2|| : 3.1995
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 | | -0.285201 |
| 6 1 | 2 2 | 10 | | 0.895313 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 1 1 | 13 20 | 1096 | 0.108595 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | -0.100923 |
| 6 1 2 2 | 4 11 1 1 | 32 25 | 1400 | 0.107865 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | -0.113275 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | 2625 | -0.060970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190894
Printed all double excitations greater than 0.059663
*******************************************************************************
--------------------------
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 0.2543329074 6.9207504598
2 0.6739626245 18.3394559187
3 0.8545841137 23.2544166565
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.098804553210044
@@ 6 2 -108.679174836074097
@@ 6 3 -108.498553346923970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6807 %
Double Excitation Contribution (+/-): 0.4004 % / 0.9189 %
||T1||/||T2|| : 8.6484
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 | | 0.979789 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.036285 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.047659 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.036153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1174 %
Double Excitation Contribution (+/-): 0.2388 % / 0.6438 %
||T1||/||T2|| : 10.5975
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 | | 0.932973 |
| 5 2 | 3 1 | 19 | | 0.251530 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.022382 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.021138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4107 %
Double Excitation Contribution (+/-): 0.4498 % / 1.1395 %
||T1||/||T2|| : 7.8690
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 | | -0.204037 |
| 5 2 | 2 1 | 18 | | 0.627704 |
| 5 2 | 3 1 | 19 | | 0.251317 |
| 6 1 | 1 1 | 1 | | -0.361553 |
| 6 1 | 2 2 | 10 | | -0.575294 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.025226 |
| 5 1 1 2 | 13 6 1 1 | 13 20 | (+) 1096 | -0.028613 |
| 5 1 1 2 | 13 6 1 1 | 13 20 | (-) 1096 | -0.027351 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.033432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025213
*******************************************************************************
--------------------------
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 0.2972800185 8.0894008005
2 0.7045939151 19.1729757366
3 0.8831574108 24.0319356225
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.055857442114473
@@ 7 2 -108.648543545453037
@@ 7 3 -108.469980049808413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8985 %
Double Excitation Contribution : 5.1015 %
||T1||/||T2|| : 4.3130
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 | | 0.962155 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.056983 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.097727 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.119928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194832
Printed all double excitations greater than 0.045173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6650 %
Double Excitation Contribution : 3.3350 %
||T1||/||T2|| : 5.3838
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 | | 0.960508 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.047545 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.041721 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.046834 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.040807 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.043428 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.052991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1008 %
Double Excitation Contribution : 8.8992 %
||T1||/||T2|| : 3.1995
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 | | -0.285201 |
| 7 1 | 2 2 | 10 | | 0.895313 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 1 1 | 13 20 | 1096 | 0.107865 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | -0.113275 |
| 6 1 2 3 | 4 8 1 1 | 32 25 | 1400 | 0.108595 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | -0.100923 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | 3552 | -0.060970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190894
Printed all double excitations greater than 0.059663
*******************************************************************************
--------------------------
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 0.2543329074 6.9207504598
2 0.6739626245 18.3394559187
3 0.8545841137 23.2544166565
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.098804553210044
@@ 7 2 -108.679174836074097
@@ 7 3 -108.498553346923970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6807 %
Double Excitation Contribution (+/-): 0.4004 % / 0.9189 %
||T1||/||T2|| : 8.6484
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 | | 0.979789 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.036153 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.047659 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.036285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1174 %
Double Excitation Contribution (+/-): 0.2388 % / 0.6438 %
||T1||/||T2|| : 10.5975
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 | | 0.932973 |
| 5 3 | 3 1 | 22 | | 0.251530 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.021138 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.022382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4107 %
Double Excitation Contribution (+/-): 0.4498 % / 1.1395 %
||T1||/||T2|| : 7.8690
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 | | -0.204037 |
| 5 3 | 2 1 | 21 | | 0.627704 |
| 5 3 | 3 1 | 22 | | 0.251317 |
| 7 1 | 1 1 | 1 | | -0.361553 |
| 7 1 | 2 2 | 10 | | -0.575294 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.033432 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.025226 |
| 6 1 2 3 | 4 8 1 1 | 32 25 | (+) 1400 | -0.028613 |
| 6 1 2 3 | 4 8 1 1 | 32 25 | (-) 1400 | -0.027351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025213
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 15
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 0.3139048646 8.5417858768
2 0.3368517340 9.1662019565
3 0.9386901972 25.5430596100
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.039232595953891
@@ 8 2 -109.016285726551502
@@ 8 3 -108.414447263388922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0347 %
Double Excitation Contribution : 1.9653 %
||T1||/||T2|| : 7.0628
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 | | -0.691257 |
| 7 2 | 1 1 | 7 | | 0.691265 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007478 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007478 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.008852 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.010571 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.008852 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.010571 |
| 5 3 1 2 | 8 2 2 1 | 22 8 | 421 | -0.005691 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.009456 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.021134 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.019156 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.007987 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.007389 |
| 6 3 2 2 | 5 1 1 1 | 33 7 | 375 | 0.006268 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.008370 |
| 6 3 2 2 | 1 2 1 1 | 29 8 | 428 | 0.005691 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.017432 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023712 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.009184 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.007389 |
| 7 3 3 2 | 4 1 1 1 | 40 7 | 382 | -0.006268 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.008370 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009694 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.011943 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.006774 |
| 1 3 5 2 | 5 6 1 1 | 49 12 | 676 | -0.006175 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.011116 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007645 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | 0.006377 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.011116 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007646 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | -0.006377 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.011943 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.006774 |
| 5 2 1 3 | 12 3 1 1 | 12 16 | 867 | 0.006175 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007357 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.009455 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.017435 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023713 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.009185 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.007389 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.021133 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.019156 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.007987 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.007389 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009694 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.007327 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007358 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.007327 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007020 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006247 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.009785 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019405 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.010270 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007071 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019405 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007071 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008889 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.005844 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006132 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.010270 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.007025 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.007025 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.008030 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.008030 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.005892 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.019107 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.006504 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.006504 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007134 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.005892 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.019107 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007134 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007703 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007020 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006247 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.009785 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.010270 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.010270 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019405 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007071 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019405 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007071 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008889 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.005844 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006133 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.006504 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.005892 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.005892 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.007025 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.008030 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007134 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.007025 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.008030 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.006504 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.019107 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.019107 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007134 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007703 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.009456 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.006800 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011536 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.007389 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.013480 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006979 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.007389 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014307 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.009694 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007935 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009765 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.009171 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.009455 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006978 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.007389 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.006801 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011535 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.007389 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.009694 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007935 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009765 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.009171 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014307 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.013480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.005608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6459 %
Double Excitation Contribution : 2.3541 %
||T1||/||T2|| : 6.4404
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 | | 0.691621 |
| 7 2 | 1 1 | 7 | | 0.691618 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.032078 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.033774 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.032078 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.033774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197632
Printed all double excitations greater than 0.030686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8858 %
Double Excitation Contribution : 5.1142 %
||T1||/||T2|| : 4.3074
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 | | 0.681128 |
| 7 2 | 2 1 | 8 | | 0.681176 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.057752 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.068785 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.068783 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.057753 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.051499 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.051503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194819
Printed all double excitations greater than 0.045229
*******************************************************************************
--------------------------
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. 7
Start vector guessed from diagonal
... selected element no. 15
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 0.2751213466 7.4864326657
2 0.3120757237 8.4920124214
3 0.9299112870 25.3041733107
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.078016114021224
@@ 8 2 -109.041061736839708
@@ 8 3 -108.423226173619966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4519 %
Double Excitation Contribution (+/-): 0.1327 % / 0.4154 %
||T1||/||T2|| : 13.4705
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 | | 0.693432 |
| 7 2 | 1 1 | 7 | | 0.693419 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003748 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.003748 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004441 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.005202 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004441 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.005202 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003292 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.008950 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.008818 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.004010 |
| 6 3 2 2 | 5 1 1 1 | 33 7 | (-) 375 | 0.003197 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.004114 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.010758 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.010438 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004339 |
| 7 3 3 2 | 4 1 1 1 | 40 7 | (-) 382 | 0.003197 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004114 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.004229 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003182 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005789 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003620 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003175 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005788 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003389 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003620 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | -0.003175 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004230 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003182 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003611 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003292 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009992 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.010756 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.007165 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.010438 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004323 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.004339 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.008951 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.008818 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004010 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003623 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003611 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003623 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003444 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003037 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004727 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009195 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003460 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.002966 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.003878 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003252 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004247 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.002966 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004646 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.006078 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003521 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.003945 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.007573 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.003572 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.004611 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004905 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008903 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.003281 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.003879 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004521 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.005687 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003790 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003480 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003739 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003444 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003037 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004727 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.002966 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004646 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.003878 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009195 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003460 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004247 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003252 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.002966 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.006078 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004906 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.003281 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003521 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.003944 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003790 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007574 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.003572 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.004610 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005687 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.003879 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004521 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008903 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003480 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003739 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004761 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004670 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004944 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004014 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004930 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003398 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.003679 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006911 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.004776 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.003833 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004049 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004689 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004385 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004761 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004670 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009993 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.007165 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003398 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004323 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.003679 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004944 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004014 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004776 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003833 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004048 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004689 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004385 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006910 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003389 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199451
Printed all double excitations greater than 0.002961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2736 %
Double Excitation Contribution (+/-): 0.1630 % / 0.5634 %
||T1||/||T2|| : 11.6900
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 | | 0.695547 |
| 7 2 | 1 1 | 7 | | -0.695519 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.003763 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | 0.003763 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.004455 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | 0.005316 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004455 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.005316 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.005002 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004754 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.006957 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.010250 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | -0.004308 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004209 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012453 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.011303 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.004344 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.004209 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (+) 665 | -0.004732 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.004874 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.004001 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007601 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003853 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | (-) 683 | -0.003680 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.007601 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003771 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.003853 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (-) 860 | 0.003680 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.004001 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003700 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.005002 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004754 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.010325 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.012454 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | 0.008414 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.011303 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.004650 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | -0.004344 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006956 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.010250 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.004308 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (+) 849 | 0.004732 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.004874 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003686 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | -0.003700 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003686 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003530 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004920 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.004085 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.015674 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004085 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004128 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003453 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.008937 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.016842 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004475 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | -0.006190 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007775 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003616 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.004823 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.004948 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004070 |
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.007099 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004732 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.005802 |
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.007099 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004070 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003873 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.003529 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | 0.004920 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.015674 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004085 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.004085 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.016842 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004475 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004128 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | 0.003453 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.006191 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004948 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.007099 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.004070 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.007774 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.003617 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.004823 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.005803 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004070 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004732 |
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.007099 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003873 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.005002 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004754 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.005226 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.004127 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.005179 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005180 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008779 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004874 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.003987 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004218 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004905 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004606 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005002 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004754 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010325 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.008414 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005180 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004650 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005227 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004127 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.004874 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.003988 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004219 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004905 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004606 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008780 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003771 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.003409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6483 %
Double Excitation Contribution (+/-): 0.2670 % / 1.0847 %
||T1||/||T2|| : 8.5429
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 | | 0.690589 |
| 7 2 | 2 1 | 8 | | 0.690549 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.024089 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.029542 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.029537 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.024091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.023253
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 : -109.3531374605830564
Iter. 1: Coupled cluster CCSD energy : -109.3063527649765945
Iter. 2: Coupled cluster CCSD energy : -109.3223354060795884
Iter. 3: Coupled cluster CCSD energy : -109.3255211945811425
Iter. 4: Coupled cluster CCSD energy : -109.3268918651073278
Iter. 5: Coupled cluster CCSD energy : -109.3271174576227907
Iter. 6: Coupled cluster CCSD energy : -109.3271557952182320
Iter. 7: Coupled cluster CCSD energy : -109.3271658413147236
Iter. 8: Coupled cluster CCSD energy : -109.3271668732568713
Iter. 9: Coupled cluster CCSD energy : -109.3271667486928322
Iter. 10: Coupled cluster CCSD energy : -109.3271667904326705
Iter. 11: Coupled cluster CCSD energy : -109.3271667834335688
CCSD energy converged to within 0.10D-07 is -109.327166783434
Final 2-norm of the CC vector function: 7.49254423D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9294136322
Total RSTAR energy: -109.3531374606
Total CCSD energy: -109.3271667834
+--------------------------------------------+
! 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 0.5943992464 16.1744262671
2 0.6606228473 17.9764621161
3 0.7438144493 20.2402207599
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.732767537062031
@@ 1 2 -108.666543936120618
@@ 1 3 -108.583352334166250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7173 %
Double Excitation Contribution : 97.2827 %
||T1||/||T2|| : 0.1671
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 | | -0.062302 |
| 2 2 | 1 1 | 27 | | 0.092581 |
| 3 3 | 1 1 | 34 | | 0.092581 |
| 5 5 | 1 1 | 41 | | -0.051646 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.370671 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.370671 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.752793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.032968
Printed all double excitations greater than 0.197264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1795 %
Double Excitation Contribution : 7.8205 %
||T1||/||T2|| : 3.4332
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 | | 0.950395 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.095487 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.095487 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.057217 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.057217 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.069464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192020
Printed all double excitations greater than 0.055930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2909 %
Double Excitation Contribution : 87.7091 %
||T1||/||T2|| : 0.3743
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 | | -0.204833 |
| 1 1 | 2 2 | 15 | | 0.226742 |
| 5 5 | 1 1 | 41 | | -0.144827 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | -0.198437 |
| 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | -0.198437 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.588585 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.588585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.070117
Printed all double excitations greater than 0.187306
--------------------------
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 0.6213892551 16.9088617642
2 0.7319139081 19.9163905629
3 0.7565981538 20.5880830565
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.705777528342651
@@ 1 2 -108.595252875297859
@@ 1 3 -108.570568629600757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3955 %
Double Excitation Contribution (+/-): 0.3426 % / 1.2619 %
||T1||/||T2|| : 7.8311
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 | | 0.964747 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.045928 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.045928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8489 %
Double Excitation Contribution (+/-): 2.1042 % / 1.0469 %
||T1||/||T2|| : 5.5439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.320343 |
| 2 2 | 1 1 | 27 | | -0.573708 |
| 3 3 | 1 1 | 34 | | -0.573708 |
| 5 5 | 1 1 | 41 | | -0.395598 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.129621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.035503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3552 %
Double Excitation Contribution (+/-): 1.8199 % / 1.8249 %
||T1||/||T2|| : 5.1416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.670078 |
| 2 2 | 1 1 | 27 | | 0.297464 |
| 3 3 | 1 1 | 34 | | 0.297464 |
| 5 5 | 1 1 | 41 | | -0.566606 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.122154 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.050540 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.050540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196321
Printed all double excitations greater than 0.038183
*******************************************************************************
--------------------------
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 0.4752809146 12.9330515750
2 0.6716494020 18.2765099333
3 0.7030361464 19.1305866939
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.851885868829498
@@ 2 2 -108.655517381391817
@@ 2 3 -108.624130637005763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0162 %
Double Excitation Contribution : 20.9838 %
||T1||/||T2|| : 1.9405
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 | | 0.875343 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.328638 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.157595 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.166852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.177782
Printed all double excitations greater than 0.091616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6733 %
Double Excitation Contribution : 5.3267 %
||T1||/||T2|| : 4.2159
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 | | 0.969510 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.067047 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.077817 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.047650 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.051523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194600
Printed all double excitations greater than 0.046159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4776 %
Double Excitation Contribution : 79.5224 %
||T1||/||T2|| : 0.5075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.127017 |
| 2 1 | 1 2 | 8 | | -0.240939 |
| 6 5 | 1 1 | 31 | | 0.354070 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.524287 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.197230 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.628457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.090504
Printed all double excitations greater than 0.178351
*******************************************************************************
--------------------------
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 0.3971711840 10.8075776837
2 0.6203778407 16.8813397775
3 0.6465351103 17.5931152920
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.929995599481245
@@ 2 2 -108.706788942776456
@@ 2 3 -108.680631673119962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4791 %
Double Excitation Contribution (+/-): 0.2234 % / 2.2974 %
||T1||/||T2|| : 6.2184
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 | | 0.970347 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.045875 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.088785 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.050196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2595 %
Double Excitation Contribution (+/-): 13.9731 % / 74.7674 %
||T1||/||T2|| : 0.3562
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 | | -0.213939 |
| 2 1 | 1 2 | 8 | | 0.239095 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.563798 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.357327 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.602672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.067110
Printed all double excitations greater than 0.188404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6198 %
Double Excitation Contribution (+/-): 0.2672 % / 1.1130 %
||T1||/||T2|| : 8.4530
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 | | 0.976958 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.023790 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.038301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023496
*******************************************************************************
--------------------------
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 0.4752809146 12.9330515750
2 0.6716494020 18.2765099333
3 0.7030361464 19.1305866939
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.851885868829498
@@ 3 2 -108.655517381391803
@@ 3 3 -108.624130637005763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0162 %
Double Excitation Contribution : 20.9838 %
||T1||/||T2|| : 1.9405
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 | | 0.875343 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.157595 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.328638 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.166852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.177782
Printed all double excitations greater than 0.091616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6733 %
Double Excitation Contribution : 5.3267 %
||T1||/||T2|| : 4.2159
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 | | 0.969510 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.067047 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.077817 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.047650 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.051523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194600
Printed all double excitations greater than 0.046159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.4776 %
Double Excitation Contribution : 79.5224 %
||T1||/||T2|| : 0.5075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.127017 |
| 3 1 | 1 2 | 8 | | -0.240939 |
| 7 5 | 1 1 | 31 | | 0.354070 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.524287 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.628457 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.197230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.090504
Printed all double excitations greater than 0.178351
*******************************************************************************
--------------------------
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 0.3971711840 10.8075776837
2 0.6203778407 16.8813397775
3 0.6465351103 17.5931152920
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.929995599481245
@@ 3 2 -108.706788942776456
@@ 3 3 -108.680631673119962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4791 %
Double Excitation Contribution (+/-): 0.2234 % / 2.2974 %
||T1||/||T2|| : 6.2184
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 | | 0.970347 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.088785 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.045875 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.050196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.2595 %
Double Excitation Contribution (+/-): 13.9731 % / 74.7674 %
||T1||/||T2|| : 0.3562
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 | | -0.213939 |
| 3 1 | 1 2 | 8 | | 0.239095 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.563798 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.357327 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.602672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.067110
Printed all double excitations greater than 0.188404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6198 %
Double Excitation Contribution (+/-): 0.2672 % / 1.1130 %
||T1||/||T2|| : 8.4530
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 | | 0.976958 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.023790 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.038301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023496
*******************************************************************************
--------------------------
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 0.6589291250 17.9303735874
2 0.7189350829 19.5632187628
3 0.7275544009 19.7977623364
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.668237658436297
@@ 4 2 -108.608231700534290
@@ 4 3 -108.599612382539334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0216 %
Double Excitation Contribution : 99.9784 %
||T1||/||T2|| : 0.0147
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 | | 0.010397 |
| 3 2 | 5 1 | 11 | | -0.010396 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.484783 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.484776 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.484776 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.484783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.002941
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.4904 %
Double Excitation Contribution : 69.5096 %
||T1||/||T2|| : 0.6623
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 | | 0.384303 |
| 3 2 | 1 1 | 7 | | 0.384303 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.475149 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.361212 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.249000 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.361211 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.249001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.110436
Printed all double excitations greater than 0.166745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.0425 %
Double Excitation Contribution : 86.9575 %
||T1||/||T2|| : 0.3873
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 | | -0.249120 |
| 3 2 | 1 1 | 7 | | -0.249120 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.278375 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.750888 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.288832 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.288832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.072229
Printed all double excitations greater than 0.186502
*******************************************************************************
--------------------------
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 0.5942535650 16.1704620759
2 0.6520317422 17.7426862535
3 0.7002322545 19.0542889139
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.732913218415035
@@ 4 2 -108.675135041254663
@@ 4 3 -108.626934528913992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0523 %
Double Excitation Contribution (+/-): 0.0865 % / 98.8612 %
||T1||/||T2|| : 0.1031
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 | | -0.069937 |
| 3 2 | 1 1 | 7 | | -0.069937 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.491324 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.466759 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.491324 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.466759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.020516
Printed all double excitations greater than 0.198945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7195 %
Double Excitation Contribution (+/-): 0.2274 % / 94.0532 %
||T1||/||T2|| : 0.2463
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 | | 0.165270 |
| 3 2 | 1 1 | 7 | | -0.165270 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.501357 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.433038 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.501357 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.433038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.047831
Printed all double excitations greater than 0.194196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9285 %
Double Excitation Contribution (+/-): 0.7345 % / 98.3370 %
||T1||/||T2|| : 0.0968
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 | | 0.066264 |
| 3 2 | 1 1 | 7 | | -0.066263 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.301633 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.908747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.019272
Printed all double excitations greater than 0.199069
*******************************************************************************
--------------------------
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 0.3137191850 8.5367332781
2 0.5155753592 14.0295191884
3 0.6628338975 18.0366278523
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.013447598394265
@@ 5 2 -108.811591424232645
@@ 5 3 -108.664332885931401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2130 %
Double Excitation Contribution : 3.7870 %
||T1||/||T2|| : 5.0404
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 | | -0.685808 |
| 7 3 | 1 1 | 37 | | 0.685808 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.045506 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.045506 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.055165 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.046888 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055165 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.046888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4821 %
Double Excitation Contribution : 3.5179 %
||T1||/||T2|| : 5.2370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 16 | | -0.250833 |
| 6 2 | 1 1 | 29 | | 0.629493 |
| 7 3 | 1 1 | 37 | | 0.629493 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.037556 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.049236 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.037556 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.049236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.037512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9653 %
Double Excitation Contribution : 6.0347 %
||T1||/||T2|| : 3.9460
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 | | 0.939214 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.057888 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.064824 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.082699 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.082699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.193871
Printed all double excitations greater than 0.049131
*******************************************************************************
--------------------------
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 0.2025907617 5.5127750531
2 0.2522139990 6.8630920304
3 0.6197120315 16.8632221879
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.124576021768362
@@ 5 2 -109.074952784415032
@@ 5 3 -108.707454751963738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4186 %
Double Excitation Contribution (+/-): 0.1587 % / 0.4228 %
||T1||/||T2|| : 13.0761
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 | | 0.689657 |
| 7 3 | 1 1 | 37 | | 0.689657 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003270 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003934 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003934 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003270 |
| 6 1 2 1 | 8 3 1 2 | 36 16 | (-) 891 | 0.003109 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004271 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004962 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003885 |
| 7 1 3 1 | 7 3 1 2 | 43 16 | (-) 898 | 0.003109 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003885 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004271 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.004962 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.006743 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003077 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005271 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003287 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003594 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004872 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004046 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004964 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009416 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003287 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003594 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.004872 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004046 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004964 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005824 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006743 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.011050 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003744 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008712 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004243 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.009416 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005271 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003077 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003994 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003832 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003994 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003832 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003655 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003529 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005521 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003475 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006852 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003263 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006852 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003209 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010994 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003135 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003779 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010994 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003779 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003207 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004830 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003494 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004399 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004781 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005595 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004474 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003183 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003872 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011461 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011003 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004188 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003693 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005018 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007362 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011461 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003183 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007884 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003872 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003448 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004874 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003655 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003529 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005521 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010994 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004781 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006852 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003263 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003209 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003779 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003475 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010994 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003135 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003779 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004830 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003494 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003207 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004399 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006852 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003183 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011461 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003872 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005595 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004474 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003183 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.007884 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003872 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.011003 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.003693 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005018 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.007362 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.011461 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004188 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003448 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.004874 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003287 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003287 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005824 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.011050 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003744 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008712 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.003050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3607 %
Double Excitation Contribution (+/-): 0.0961 % / 0.5432 %
||T1||/||T2|| : 12.4669
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 | | 0.692705 |
| 7 3 | 1 1 | 37 | | -0.692705 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004161 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.004161 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004237 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005002 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003908 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003908 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004237 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.005002 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010020 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.015161 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.005024 |
| 5 2 1 2 | 10 2 1 1 | 10 28 | (-) 1549 | -0.003509 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003668 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012009 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003745 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005184 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005038 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003708 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003271 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004785 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004115 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004913 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009006 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003595 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003546 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003271 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004785 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004115 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004913 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003708 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003595 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003546 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004343 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010020 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004067 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.015161 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.005024 |
| 6 3 2 3 | 8 2 1 1 | 36 35 | (-) 1974 | 0.003509 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012009 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003745 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005184 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009006 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005038 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003668 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003615 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003595 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003615 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003595 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003770 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003565 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005459 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003510 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006610 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003299 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011249 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003854 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004152 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003459 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004643 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003643 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004459 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003377 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004743 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005500 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004365 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003846 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003822 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004016 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011306 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004157 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011463 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004248 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004732 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.003489 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005246 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007644 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003407 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004101 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004815 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003770 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003565 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005459 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004152 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003377 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.004743 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.006610 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003299 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003510 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011249 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003854 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004643 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003643 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003459 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004459 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003407 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004101 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005500 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004732 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004365 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004016 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003846 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004157 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003822 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.011463 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.003489 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.005246 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.007644 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011306 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004248 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004815 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.004949 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006274 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.003684 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.005659 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004905 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004580 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.006928 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003294 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004949 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006274 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.003684 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.004343 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.005659 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004067 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003294 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004905 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004580 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.006928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.003198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0750 %
Double Excitation Contribution (+/-): 0.3019 % / 1.6231 %
||T1||/||T2|| : 7.1377
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 | | 0.946294 |
| 5 1 | 3 2 | 17 | | 0.202022 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.042278 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.042278 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.038385 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.038385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.198066
Printed all double excitations greater than 0.027749
*******************************************************************************
--------------------------
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 0.2939225993 7.9980407788
2 0.6847866306 18.6339921079
3 0.8093896236 22.0246120241
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.033244184088261
@@ 6 2 -108.642380152803483
@@ 6 3 -108.517777159805050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1350 %
Double Excitation Contribution : 5.8650 %
||T1||/||T2|| : 4.0063
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 | | 0.957709 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.051429 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.142050 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.087527 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.052461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194046
Printed all double excitations greater than 0.048435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1885 %
Double Excitation Contribution : 5.8115 %
||T1||/||T2|| : 4.0258
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 | | 0.938201 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.091888 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.064628 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.064130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.194102
Printed all double excitations greater than 0.048214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9561 %
Double Excitation Contribution : 52.0439 %
||T1||/||T2|| : 0.9599
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 | | -0.180116 |
| 5 2 | 1 1 | 17 | | 0.156488 |
| 6 1 | 1 1 | 1 | | -0.609691 |
| 6 1 | 2 2 | 10 | | -0.163070 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.522987 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.173897 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.387628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.138501
Printed all double excitations greater than 0.144283
*******************************************************************************
--------------------------
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 0.2470940023 6.7237698330
2 0.6542171698 17.8021547630
3 0.7824570320 21.2917389261
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.080072781119298
@@ 6 2 -108.672949613675911
@@ 6 3 -108.544709751414175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7023 %
Double Excitation Contribution (+/-): 0.2378 % / 1.0599 %
||T1||/||T2|| : 8.7212
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 | | 0.978534 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.032118 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.051140 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6284 %
Double Excitation Contribution (+/-): 0.1947 % / 1.1769 %
||T1||/||T2|| : 8.4800
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 | | 0.921302 |
| 5 2 | 2 1 | 18 | | 0.204019 |
| 5 2 | 3 1 | 19 | | 0.269291 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.041711 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.036642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5334 %
Double Excitation Contribution (+/-): 7.9638 % / 52.5029 %
||T1||/||T2|| : 0.8086
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 | | 0.245668 |
| 6 1 | 1 1 | 1 | | -0.552418 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.400023 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.266238 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.542120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.125751
Printed all double excitations greater than 0.155521
*******************************************************************************
--------------------------
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 0.2939225993 7.9980407788
2 0.6847866306 18.6339921079
3 0.8093896236 22.0246120241
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.033244184088261
@@ 7 2 -108.642380152803483
@@ 7 3 -108.517777159805050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1350 %
Double Excitation Contribution : 5.8650 %
||T1||/||T2|| : 4.0063
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 | | 0.957709 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.051429 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.087527 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.142050 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.052461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.194046
Printed all double excitations greater than 0.048435
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1885 %
Double Excitation Contribution : 5.8115 %
||T1||/||T2|| : 4.0258
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 | | 0.938201 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.091888 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.064628 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.064130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.194102
Printed all double excitations greater than 0.048214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9561 %
Double Excitation Contribution : 52.0439 %
||T1||/||T2|| : 0.9599
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 | | -0.180116 |
| 5 3 | 1 1 | 20 | | 0.156488 |
| 7 1 | 1 1 | 1 | | -0.609691 |
| 7 1 | 2 2 | 10 | | -0.163070 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.173897 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.522987 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.387628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.138501
Printed all double excitations greater than 0.144283
*******************************************************************************
--------------------------
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 0.2470940023 6.7237698330
2 0.6542171698 17.8021547630
3 0.7824570320 21.2917389261
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.080072781119298
@@ 7 2 -108.672949613675897
@@ 7 3 -108.544709751414175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7023 %
Double Excitation Contribution (+/-): 0.2378 % / 1.0599 %
||T1||/||T2|| : 8.7212
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 | | 0.978534 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027364 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.051140 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.032118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6284 %
Double Excitation Contribution (+/-): 0.1947 % / 1.1769 %
||T1||/||T2|| : 8.4800
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 | | 0.921302 |
| 5 3 | 2 1 | 21 | | 0.204019 |
| 5 3 | 3 1 | 22 | | 0.269291 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.041711 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.036642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5334 %
Double Excitation Contribution (+/-): 7.9638 % / 52.5029 %
||T1||/||T2|| : 0.8086
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 | | 0.245668 |
| 7 1 | 1 1 | 1 | | -0.552418 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.266238 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.400023 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.542120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.125751
Printed all double excitations greater than 0.155521
*******************************************************************************
--------------------------
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 0.2950577521 8.0289298567
2 0.3137191742 8.5367329833
3 0.9089688603 24.7343008931
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.032109031327252
@@ 8 2 -109.013447609228237
@@ 8 3 -108.418197923110426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3803 %
Double Excitation Contribution : 2.6197 %
||T1||/||T2|| : 6.0969
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 | | -0.688492 |
| 7 2 | 1 1 | 7 | | 0.688492 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007711 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007711 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007887 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009624 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007887 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009624 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012432 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.007578 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.024422 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.017405 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | 653 | 0.006949 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009500 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007483 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.018213 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.024104 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008824 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009500 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007483 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014014 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014327 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012138 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007084 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012138 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007084 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014327 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006938 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012432 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.007578 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.018213 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.024104 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008824 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009500 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.024422 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.017405 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | 844 | -0.006949 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009500 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014014 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006859 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006938 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006859 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007332 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007441 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.010671 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.022114 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.013464 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007501 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.022114 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007501 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.008710 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.007353 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009080 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.013464 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008367 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008367 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009637 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009637 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006501 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.023201 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008077 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008077 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007809 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006501 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.023201 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007809 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010220 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007332 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007441 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.010671 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.013464 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.013464 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.022114 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007501 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.022114 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007501 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.008710 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.007353 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009080 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008077 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006501 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006501 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008367 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009637 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007809 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008367 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009637 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008077 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.023201 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.023201 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007809 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010220 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012432 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.020796 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009500 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.015834 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.009497 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.014097 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009500 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018023 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.007578 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.006943 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014014 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.009487 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.009755 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010123 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012432 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.009497 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.014097 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009500 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.007578 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.020796 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009500 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.006943 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014014 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.009487 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.009755 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010123 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018023 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.015834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197363
Printed all double excitations greater than 0.006474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2130 %
Double Excitation Contribution : 3.7870 %
||T1||/||T2|| : 5.0404
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 | | 0.685808 |
| 7 2 | 1 1 | 7 | | 0.685808 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.055165 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.046888 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.055165 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.046888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1933 %
Double Excitation Contribution : 12.8067 %
||T1||/||T2|| : 2.6093
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 | | 0.651646 |
| 7 2 | 2 1 | 8 | | 0.651677 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.076190 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.101748 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.101752 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.076187 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.073212 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.073214 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.093111 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.106934 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.106930 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.093108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.186755
Printed all double excitations greater than 0.071573
*******************************************************************************
--------------------------
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 0.2522140211 6.8630926310
2 0.2871203439 7.8129419922
3 0.8130903681 22.1253144049
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.074952762345305
@@ 8 2 -109.040046439540077
@@ 8 3 -108.514076415293147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3607 %
Double Excitation Contribution (+/-): 0.0961 % / 0.5432 %
||T1||/||T2|| : 12.4668
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 | | 0.692705 |
| 7 2 | 1 1 | 7 | | 0.692705 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004162 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004162 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004237 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.005002 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004237 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.005002 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003271 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.007250 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007616 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003908 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011779 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009598 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003732 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003908 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003811 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006723 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003251 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006723 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003251 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003811 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003596 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003271 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.004343 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011779 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004066 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009598 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003732 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.007250 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007616 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003615 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003596 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003615 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003769 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003565 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005460 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011250 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003381 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004743 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003298 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003854 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003510 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004151 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003459 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004642 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003643 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004461 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006608 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005500 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004158 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004732 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011462 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004247 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.003490 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.005245 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004365 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003407 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011306 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004017 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004101 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004580 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.007643 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003845 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003822 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004815 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003769 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003565 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005460 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003510 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003298 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006608 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004151 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011250 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003854 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004642 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003643 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003459 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004461 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003381 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004743 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005500 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004365 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004017 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003407 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004158 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004732 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003845 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011462 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.003490 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.005245 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.007643 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004101 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004580 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011306 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003822 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004247 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004815 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004949 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006274 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007013 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.004903 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003895 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006098 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004905 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008578 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003685 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.003667 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006928 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.004786 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004115 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.004914 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005039 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004949 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006274 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.004343 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003895 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004066 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.006098 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004905 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003685 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007013 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.003667 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006928 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004786 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004115 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.004914 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005039 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008578 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.004903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.003198
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9689 %
Double Excitation Contribution (+/-): 0.1177 % / 0.9134 %
||T1||/||T2|| : 9.7972
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 | | 0.693833 |
| 7 2 | 1 1 | 7 | | -0.693833 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027698 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.023617 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027698 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.023617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4375 %
Double Excitation Contribution (+/-): 0.5908 % / 95.9717 %
||T1||/||T2|| : 0.1887
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 | | 0.101740 |
| 8 1 | 1 2 | 4 | | -0.144450 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.674672 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.674671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.037081
Printed all double excitations greater than 0.196532
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 : -109.3271667834335688
Iter. 1: Coupled cluster CC3 energy : -109.3552877073804552
Iter. 2: Coupled cluster CC3 energy : -109.3514589683816780
Iter. 3: Coupled cluster CC3 energy : -109.3523672463990266
Iter. 4: Coupled cluster CC3 energy : -109.3524697434097419
Iter. 5: Coupled cluster CC3 energy : -109.3524918022419996
Iter. 6: Coupled cluster CC3 energy : -109.3525068825341720
Iter. 7: Coupled cluster CC3 energy : -109.3525121085068150
Iter. 8: Coupled cluster CC3 energy : -109.3525128878128356
Iter. 9: Coupled cluster CC3 energy : -109.3525130941179100
Iter. 10: Coupled cluster CC3 energy : -109.3525131322043933
Iter. 11: Coupled cluster CC3 energy : -109.3525131723381350
Iter. 12: Coupled cluster CC3 energy : -109.3525131735818405
CC3 energy converged to within 0.10D-07 is -109.352513173582
Final 2-norm of the CC vector function: 8.41872686D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9294136322
Total RSTAR energy: -109.3271667834
Total CC3 energy: -109.3525131736
+--------------------------------------------+
! 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= 0.743814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5060092724 13.7692127258
2 0.6267237208 17.0540199592
3 0.6600215779 17.9601007436
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.846503901157021
@@ 1 2 -108.725789452819129
@@ 1 3 -108.692491595662233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3424 %
Double Excitation Contribution : 98.6576 %
||T1||/||T2|| : 0.1166
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 | | -0.043961 |
| 2 2 | 1 1 | 27 | | 0.066173 |
| 2 2 | 2 1 | 28 | | -0.024028 |
| 3 3 | 1 1 | 34 | | 0.066173 |
| 3 3 | 2 1 | 35 | | -0.024028 |
| 5 5 | 1 1 | 41 | | -0.030212 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.363442 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.363442 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.023173
Printed all double excitations greater than 0.198653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.1705 %
Double Excitation Contribution : 77.8295 %
||T1||/||T2|| : 0.5337
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 | | 0.462348 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.532746 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.532746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8840
Printed all single excitations greater than 0.094171
Printed all double excitations greater than 0.176442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9601 %
Double Excitation Contribution : 14.0399 %
||T1||/||T2|| : 2.4744
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 | | 0.915048 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.108230 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.108230 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.165940 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.165940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.185429
Printed all double excitations greater than 0.074940
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= 0.660022
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508430 13.835091
2 0.629748 17.136318
3 0.660830 17.982108
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= 0.660830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508409 13.834505
2 0.629722 17.135603
3 0.660824 17.981928
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.691689442094287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3589 %
Double Excitation Contribution : 98.6411 %
||T1||/||T2|| : 0.1174
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 | | -0.043809 |
| 2 2 | 1 1 | 27 | | 0.066649 |
| 2 2 | 2 1 | 28 | | -0.024155 |
| 3 3 | 1 1 | 34 | | 0.066649 |
| 3 3 | 2 1 | 35 | | -0.024155 |
| 5 5 | 1 1 | 41 | | -0.030612 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.363503 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.363503 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.023314
Printed all double excitations greater than 0.198636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.1198 %
Double Excitation Contribution : 73.8802 %
||T1||/||T2|| : 0.5946
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 | | 0.502697 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.517347 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.517347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8877
Printed all single excitations greater than 0.102215
Printed all double excitations greater than 0.171907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7477 %
Double Excitation Contribution : 15.2523 %
||T1||/||T2|| : 2.3572
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 | | 0.908235 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.106651 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.106651 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.182970 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.182970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.184117
Printed all double excitations greater than 0.078108
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= 0.629722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509274 13.858053
2 0.630762 17.163897
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= 0.630762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509247 13.857314
2 0.630735 17.163161
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.721778596758810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3641 %
Double Excitation Contribution : 98.6359 %
||T1||/||T2|| : 0.1176
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 | | -0.043766 |
| 2 2 | 1 1 | 27 | | 0.066793 |
| 2 2 | 2 1 | 28 | | -0.024201 |
| 3 3 | 1 1 | 34 | | 0.066793 |
| 3 3 | 2 1 | 35 | | -0.024201 |
| 5 5 | 1 1 | 41 | | -0.030744 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.363522 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.363522 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.767221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.023359
Printed all double excitations greater than 0.198631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.6729 %
Double Excitation Contribution : 72.3271 %
||T1||/||T2|| : 0.6186
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 | | 0.517722 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.511166 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.511166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8892
Printed all single excitations greater than 0.105210
Printed all double excitations greater than 0.170091
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512473 13.945098
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512392 13.942892
Converged root to diff. 0.000081 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.840121317663346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3890 %
Double Excitation Contribution : 98.6110 %
||T1||/||T2|| : 0.1187
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 | | -0.043653 |
| 2 2 | 1 1 | 27 | | 0.067477 |
| 2 2 | 2 1 | 28 | | -0.024367 |
| 3 3 | 1 1 | 34 | | 0.067477 |
| 3 3 | 2 1 | 35 | | -0.024367 |
| 5 5 | 1 1 | 41 | | -0.031317 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.363636 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.363636 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.766787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.023571
Printed all double excitations greater than 0.198606
--------------------------
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= 0.756598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6145317860 16.7222605391
2 0.6768775681 18.4187755697
3 0.7336582581 19.9638567411
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.737981387543826
@@ 1 2 -108.675635605444782
@@ 1 3 -108.618854915441958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9193 %
Double Excitation Contribution (+/-): 0.4334 % / 1.6473 %
||T1||/||T2|| : 6.8601
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 | | 0.961495 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029135 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029135 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052718 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197908
Printed all double excitations greater than 0.028849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9425 %
Double Excitation Contribution (+/-): 64.7830 % / 4.2745 %
||T1||/||T2|| : 0.6694
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 | | -0.369708 |
| 3 3 | 1 1 | 34 | | -0.369708 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.777114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.111252
Printed all double excitations greater than 0.166202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0692 %
Double Excitation Contribution (+/-): 2.1303 % / 1.8005 %
||T1||/||T2|| : 4.9437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.485475 |
| 2 2 | 1 1 | 27 | | -0.445177 |
| 3 3 | 1 1 | 34 | | -0.445177 |
| 5 5 | 1 1 | 41 | | -0.529710 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.126969 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.043260 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.043260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196030
Printed all double excitations greater than 0.039652
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= 0.733658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614598 16.724068
2 0.677631 18.439264
3 0.733846 19.968952
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= 0.733846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614598 16.724069
2 0.677626 18.439131
3 0.733845 19.968925
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.618668662078463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9233 %
Double Excitation Contribution (+/-): 0.4325 % / 1.6442 %
||T1||/||T2|| : 6.8668
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 | | 0.961547 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.029104 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.029104 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052655 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197912
Printed all double excitations greater than 0.028822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6960 %
Double Excitation Contribution (+/-): 64.0701 % / 4.2340 %
||T1||/||T2|| : 0.6812
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 | | -0.374339 |
| 3 3 | 1 1 | 34 | | -0.374339 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.772789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.112598
Printed all double excitations greater than 0.165292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0433 %
Double Excitation Contribution (+/-): 2.1536 % / 1.8031 %
||T1||/||T2|| : 4.9268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.487812 |
| 2 2 | 1 1 | 27 | | -0.442389 |
| 3 3 | 1 1 | 34 | | -0.442389 |
| 5 5 | 1 1 | 41 | | -0.531971 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.127860 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.043371 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.043371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.196003
Printed all double excitations greater than 0.039783
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= 0.677626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614777 16.728940
2 0.679416 18.487856
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= 0.679416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614777 16.728943
2 0.679382 18.486938
Converged root to diff. 0.000034 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.673130694361873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9359 %
Double Excitation Contribution (+/-): 0.4301 % / 1.6340 %
||T1||/||T2|| : 6.8882
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 | | 0.961671 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028984 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028984 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052444 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.5474 %
Double Excitation Contribution (+/-): 62.3160 % / 4.1366 %
||T1||/||T2|| : 0.7105
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 | | -0.385462 |
| 3 3 | 1 1 | 34 | | -0.385462 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.762036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9369
Printed all single excitations greater than 0.115840
Printed all double excitations greater than 0.163037
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614973 16.734258
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.614973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.614973 16.734258
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.737540481023814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9490 %
Double Excitation Contribution (+/-): 0.4276 % / 1.6234 %
||T1||/||T2|| : 6.9107
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 | | 0.961791 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.028852 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.028852 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.052234 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.052234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.197938
Printed all double excitations greater than 0.028642
*******************************************************************************
--------------------------
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= 0.703036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4519358803 12.2978008771
2 0.6025539911 16.3963281598
3 0.6474570739 17.6182031984
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.900577293284016
@@ 2 2 -108.749959182453949
@@ 2 3 -108.705056099642675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8730 %
Double Excitation Contribution : 40.1270 %
||T1||/||T2|| : 1.2215
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 | | 0.760205 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.468991 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.211177 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.280398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.154755
Printed all double excitations greater than 0.126692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3104 %
Double Excitation Contribution : 70.6896 %
||T1||/||T2|| : 0.6439
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 | | 0.527515 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.353454 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.301506 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.646807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.108278
Printed all double excitations greater than 0.168154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9115 %
Double Excitation Contribution : 65.0885 %
||T1||/||T2|| : 0.7324
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 | | 0.567695 |
| 6 5 | 1 1 | 31 | | -0.136300 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.369102 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.183170 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.643410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.118172
Printed all double excitations greater than 0.161355
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= 0.647457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452685 12.318180
2 0.604414 16.446935
3 0.648946 17.658733
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= 0.648946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452663 12.317586
2 0.604377 16.445921
3 0.648911 17.657770
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.703602039488302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.4206 %
Double Excitation Contribution : 39.5794 %
||T1||/||T2|| : 1.2355
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 | | 0.763740 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.465581 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.209832 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.277638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.155461
Printed all double excitations greater than 0.125824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.8760 %
Double Excitation Contribution : 71.1240 %
||T1||/||T2|| : 0.6372
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 | | 0.523239 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.360042 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.298984 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.647543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.107473
Printed all double excitations greater than 0.168670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5173 %
Double Excitation Contribution : 60.4827 %
||T1||/||T2|| : 0.8083
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 | | 0.608638 |
| 6 5 | 1 1 | 31 | | -0.129305 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.354230 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.174548 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.617991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.125726
Printed all double excitations greater than 0.155541
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= 0.604377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453239 12.333271
2 0.605808 16.484878
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= 0.605808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453219 12.332727
2 0.605773 16.483922
Converged root to diff. 0.000035 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.746740182691738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8350 %
Double Excitation Contribution : 39.1650 %
||T1||/||T2|| : 1.2463
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 | | 0.766403 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.462987 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.208839 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.275495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.155994
Printed all double excitations greater than 0.125164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5534 %
Double Excitation Contribution : 71.4466 %
||T1||/||T2|| : 0.6322
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 | | 0.520003 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.364959 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.296982 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.648071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.106871
Printed all double excitations greater than 0.169052
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455024 12.381837
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455003 12.381275
Converged root to diff. 0.000021 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.897509690563524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.1495 %
Double Excitation Contribution : 37.8505 %
||T1||/||T2|| : 1.2814
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 | | 0.774794 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.454644 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.205690 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.268589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.157670
Printed all double excitations greater than 0.123046
*******************************************************************************
--------------------------
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= 0.646535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3923084381 10.6752556374
2 0.5167610294 14.0617829165
3 0.5697570410 15.5038777498
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.960204735502089
@@ 2 2 -108.835752144155009
@@ 2 3 -108.782756132550148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5709 %
Double Excitation Contribution (+/-): 0.2621 % / 4.1670 %
||T1||/||T2|| : 4.6452
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 | | 0.960754 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049684 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.133096 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.090152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5946 %
Double Excitation Contribution (+/-): 20.1963 % / 76.2090 %
||T1||/||T2|| : 0.1931
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 | | -0.040581 |
| 2 1 | 1 2 | 8 | | 0.145687 |
| 2 1 | 2 2 | 9 | | -0.044753 |
| 6 5 | 1 1 | 31 | | 0.083043 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.584425 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.432674 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.583534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.037919
Printed all double excitations greater than 0.196372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7817 %
Double Excitation Contribution (+/-): 34.5818 % / 52.6365 %
||T1||/||T2|| : 0.3828
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 | | 0.345184 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.568775 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.489266 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.495149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.071503
Printed all double excitations greater than 0.186782
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= 0.569757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392630 10.684003
2 0.519576 14.138389
3 0.572959 15.590999
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= 0.572959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392631 10.684043
2 0.519466 14.135382
3 0.572829 15.587481
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= 0.572829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392631 10.684041
2 0.519470 14.135503
3 0.572835 15.587623
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.779678535357817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6570 %
Double Excitation Contribution (+/-): 0.2613 % / 4.0816 %
||T1||/||T2|| : 4.6932
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 | | 0.961206 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049492 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.131385 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.088597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6594 %
Double Excitation Contribution (+/-): 19.9215 % / 76.4191 %
||T1||/||T2|| : 0.1949
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 | | -0.042039 |
| 2 1 | 1 2 | 8 | | 0.147737 |
| 2 1 | 2 2 | 9 | | -0.044909 |
| 6 5 | 1 1 | 31 | | 0.082385 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.583986 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.429614 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.586304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.038259
Printed all double excitations greater than 0.196306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3700 %
Double Excitation Contribution (+/-): 34.8190 % / 52.8111 %
||T1||/||T2|| : 0.3757
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 | | 0.339174 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.570593 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.492869 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.493293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.070342
Printed all double excitations greater than 0.187222
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= 0.519470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392832 10.689500
2 0.521334 14.186217
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= 0.521334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392835 10.689582
2 0.521272 14.184535
Converged root to diff. 0.000062 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.831241102278426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7120 %
Double Excitation Contribution (+/-): 0.2611 % / 4.0269 %
||T1||/||T2|| : 4.7245
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 | | 0.961493 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049397 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.130274 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.087555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6997 %
Double Excitation Contribution (+/-): 19.7402 % / 76.5601 %
||T1||/||T2|| : 0.1960
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 | | -0.043007 |
| 2 1 | 1 2 | 8 | | 0.149028 |
| 2 1 | 2 2 | 9 | | -0.045034 |
| 6 5 | 1 1 | 31 | | 0.081855 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.583809 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.427587 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.588081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.038469
Printed all double excitations greater than 0.196265
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393319 10.702765
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393320 10.702784
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.959193099260631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8327 %
Double Excitation Contribution (+/-): 0.2602 % / 3.9071 %
||T1||/||T2|| : 4.7954
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 | | 0.962123 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049090 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.127810 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.085317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040828
*******************************************************************************
--------------------------
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= 0.703036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4519358803 12.2978008771
2 0.6025539911 16.3963281598
3 0.6474570739 17.6182031984
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.900577293284016
@@ 3 2 -108.749959182453935
@@ 3 3 -108.705056099642675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8730 %
Double Excitation Contribution : 40.1270 %
||T1||/||T2|| : 1.2215
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 | | 0.760205 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.211177 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.468991 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.280398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.154755
Printed all double excitations greater than 0.126692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3104 %
Double Excitation Contribution : 70.6896 %
||T1||/||T2|| : 0.6439
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 | | 0.527515 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.353454 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.646807 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.301506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.108278
Printed all double excitations greater than 0.168154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9115 %
Double Excitation Contribution : 65.0885 %
||T1||/||T2|| : 0.7324
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 | | 0.567695 |
| 7 5 | 1 1 | 31 | | -0.136300 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.183170 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.369102 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.643410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.118172
Printed all double excitations greater than 0.161355
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= 0.647457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452685 12.318180
2 0.604414 16.446935
3 0.648946 17.658733
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= 0.648946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452663 12.317586
2 0.604377 16.445921
3 0.648911 17.657770
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.703602039488302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.4206 %
Double Excitation Contribution : 39.5794 %
||T1||/||T2|| : 1.2355
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 | | 0.763740 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.209832 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.465581 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.277638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.155461
Printed all double excitations greater than 0.125824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.8760 %
Double Excitation Contribution : 71.1240 %
||T1||/||T2|| : 0.6372
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 | | 0.523239 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.360042 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.647543 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.298984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.107473
Printed all double excitations greater than 0.168670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5173 %
Double Excitation Contribution : 60.4827 %
||T1||/||T2|| : 0.8083
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 | | 0.608638 |
| 7 5 | 1 1 | 31 | | -0.129305 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.174548 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.354230 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.617991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.125726
Printed all double excitations greater than 0.155541
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= 0.604377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453239 12.333271
2 0.605808 16.484878
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= 0.605808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453219 12.332727
2 0.605773 16.483922
Converged root to diff. 0.000035 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.746740182691738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8350 %
Double Excitation Contribution : 39.1650 %
||T1||/||T2|| : 1.2463
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 | | 0.766403 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.208839 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.462987 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.275495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.155994
Printed all double excitations greater than 0.125164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5534 %
Double Excitation Contribution : 71.4466 %
||T1||/||T2|| : 0.6322
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 | | 0.520003 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.364959 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.648071 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.296982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.106871
Printed all double excitations greater than 0.169052
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455024 12.381837
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455003 12.381275
Converged root to diff. 0.000021 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.897509690563538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.1495 %
Double Excitation Contribution : 37.8505 %
||T1||/||T2|| : 1.2814
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 | | 0.774794 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.205690 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.454644 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.268589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.157670
Printed all double excitations greater than 0.123046
*******************************************************************************
--------------------------
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= 0.646535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3923084381 10.6752556374
2 0.5167610294 14.0617829165
3 0.5697570410 15.5038777498
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.960204735502103
@@ 3 2 -108.835752144155009
@@ 3 3 -108.782756132550148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5709 %
Double Excitation Contribution (+/-): 0.2621 % / 4.1670 %
||T1||/||T2|| : 4.6452
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 | | 0.960754 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.133096 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049684 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.090152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5946 %
Double Excitation Contribution (+/-): 20.1963 % / 76.2090 %
||T1||/||T2|| : 0.1931
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 | | -0.040581 |
| 3 1 | 1 2 | 8 | | 0.145687 |
| 3 1 | 2 2 | 9 | | -0.044753 |
| 7 5 | 1 1 | 31 | | 0.083043 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.584425 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.432674 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.583534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.037919
Printed all double excitations greater than 0.196372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7817 %
Double Excitation Contribution (+/-): 34.5818 % / 52.6365 %
||T1||/||T2|| : 0.3828
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 | | 0.345184 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.489266 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.568775 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.495149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.071503
Printed all double excitations greater than 0.186782
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= 0.569757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392630 10.684003
2 0.519576 14.138389
3 0.572959 15.590999
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= 0.572959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392631 10.684043
2 0.519466 14.135382
3 0.572829 15.587481
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= 0.572829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392631 10.684041
2 0.519470 14.135503
3 0.572835 15.587623
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.779678535357817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6570 %
Double Excitation Contribution (+/-): 0.2613 % / 4.0816 %
||T1||/||T2|| : 4.6932
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 | | 0.961206 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.131385 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049492 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.088597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6594 %
Double Excitation Contribution (+/-): 19.9215 % / 76.4191 %
||T1||/||T2|| : 0.1949
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 | | -0.042039 |
| 3 1 | 1 2 | 8 | | 0.147737 |
| 3 1 | 2 2 | 9 | | -0.044909 |
| 7 5 | 1 1 | 31 | | 0.082385 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.583986 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.429614 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.586304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.038259
Printed all double excitations greater than 0.196306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3700 %
Double Excitation Contribution (+/-): 34.8190 % / 52.8111 %
||T1||/||T2|| : 0.3757
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 | | 0.339174 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.492869 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.570593 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.493293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.070342
Printed all double excitations greater than 0.187222
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= 0.519470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392832 10.689500
2 0.521334 14.186217
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= 0.521334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392835 10.689582
2 0.521272 14.184535
Converged root to diff. 0.000062 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.831241102278426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7120 %
Double Excitation Contribution (+/-): 0.2611 % / 4.0269 %
||T1||/||T2|| : 4.7245
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 | | 0.961493 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.130274 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049397 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.087555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195665
Printed all double excitations greater than 0.041415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6997 %
Double Excitation Contribution (+/-): 19.7402 % / 76.5601 %
||T1||/||T2|| : 0.1960
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 | | -0.043007 |
| 3 1 | 1 2 | 8 | | 0.149028 |
| 3 1 | 2 2 | 9 | | -0.045034 |
| 7 5 | 1 1 | 31 | | 0.081855 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.583809 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.427587 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.588081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.038469
Printed all double excitations greater than 0.196265
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393319 10.702765
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.393319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.393320 10.702784
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.959193099260631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8327 %
Double Excitation Contribution (+/-): 0.2602 % / 3.9071 %
||T1||/||T2|| : 4.7954
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 | | 0.962123 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.127810 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049090 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.085317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040828
*******************************************************************************
--------------------------
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= 0.727554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5780646152 15.7299383434
2 0.6057608179 16.4835903552
3 0.6487821063 17.6542591639
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.774448558345753
@@ 4 2 -108.746752355681977
@@ 4 3 -108.703731067250175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0201 %
Double Excitation Contribution : 99.9799 %
||T1||/||T2|| : 0.0142
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 | | 0.010030 |
| 3 2 | 5 1 | 11 | | -0.010030 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.485138 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.485138 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.485138 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.485138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.002837
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3893 %
Double Excitation Contribution : 99.6107 %
||T1||/||T2|| : 0.0625
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 | | 0.022804 |
| 3 2 | 1 1 | 7 | | 0.022804 |
| 4 1 | 1 2 | 4 | | 0.047830 |
| 8 5 | 1 1 | 21 | | -0.013831 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.213652 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.905797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.012479
Printed all double excitations greater than 0.199610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6147 %
Double Excitation Contribution : 99.3853 %
||T1||/||T2|| : 0.0786
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 | | 0.052751 |
| 3 2 | 1 1 | 7 | | 0.052751 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.515734 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.428441 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.515733 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.428441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.015681
Printed all double excitations greater than 0.199384
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= 0.648782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580096 15.785203
2 0.609240 16.578259
3 0.651145 17.718569
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= 0.651145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580036 15.783580
2 0.609139 16.575511
3 0.651076 17.716689
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.701436829414519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0202 %
Double Excitation Contribution : 99.9798 %
||T1||/||T2|| : 0.0142
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 | | 0.010045 |
| 3 2 | 5 1 | 11 | | -0.010045 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.485083 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.485083 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.485083 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.485083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.002841
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4065 %
Double Excitation Contribution : 99.5935 %
||T1||/||T2|| : 0.0639
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 | | 0.023948 |
| 3 2 | 1 1 | 7 | | 0.023948 |
| 4 1 | 1 2 | 4 | | 0.048329 |
| 8 5 | 1 1 | 21 | | -0.014145 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.217704 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.905739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.012751
Printed all double excitations greater than 0.199593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6942 %
Double Excitation Contribution : 99.3058 %
||T1||/||T2|| : 0.0836
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 | | 0.056264 |
| 3 2 | 1 1 | 7 | | 0.056264 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.520605 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.424068 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.520605 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.424068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.016664
Printed all double excitations greater than 0.199305
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= 0.609139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581081 15.812027
2 0.610903 16.623517
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= 0.610903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581038 15.810844
2 0.610830 16.621527
Converged root to diff. 0.000073 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.741683282385154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0202 %
Double Excitation Contribution : 99.9798 %
||T1||/||T2|| : 0.0142
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 | | 0.010049 |
| 3 2 | 5 1 | 11 | | -0.010049 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.485057 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.485057 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.485057 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.485057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.002842
Printed all double excitations greater than 0.199980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4160 %
Double Excitation Contribution : 99.5840 %
||T1||/||T2|| : 0.0646
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 | | 0.024593 |
| 3 2 | 1 1 | 7 | | 0.024593 |
| 4 1 | 1 2 | 4 | | 0.048573 |
| 8 5 | 1 1 | 21 | | -0.014293 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.219610 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.905744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.012899
Printed all double excitations greater than 0.199584
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581766 15.830656
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581748 15.830176
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.770764873769608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0202 %
Double Excitation Contribution : 99.9798 %
||T1||/||T2|| : 0.0142
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 | | 0.010047 |
| 3 2 | 5 1 | 11 | | -0.010047 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.485044 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.485044 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.485044 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.485044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.002842
Printed all double excitations greater than 0.199980
*******************************************************************************
--------------------------
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= 0.700232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5102789561 13.8853967292
2 0.5599274334 15.2364005188
3 0.5873184967 15.9817492671
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.842234217463883
@@ 4 2 -108.792585740224865
@@ 4 3 -108.765194676889848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5336 %
Double Excitation Contribution (+/-): 0.0771 % / 99.3893 %
||T1||/||T2|| : 0.0732
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 | | -0.048749 |
| 3 2 | 1 1 | 7 | | -0.048749 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489635 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471861 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489635 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.471861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.014609
Printed all double excitations greater than 0.199466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5095 %
Double Excitation Contribution (+/-): 0.2563 % / 98.2342 %
||T1||/||T2|| : 0.1238
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 | | 0.083886 |
| 3 2 | 1 1 | 7 | | -0.083886 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.345294 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.447823 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.447706 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.447823 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.447706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.024572
Printed all double excitations greater than 0.198485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9325 %
Double Excitation Contribution (+/-): 0.5923 % / 98.4752 %
||T1||/||T2|| : 0.0970
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 | | 0.064416 |
| 2 3 | 2 1 | 15 | | -0.021254 |
| 3 2 | 1 1 | 7 | | -0.064416 |
| 3 2 | 2 1 | 8 | | 0.021254 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.272610 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.823399 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.249717 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.249717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.019314
Printed all double excitations greater than 0.199065
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= 0.587318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513303 13.967690
2 0.563945 15.345724
3 0.591480 16.094993
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= 0.591480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513197 13.964791
2 0.563805 15.341908
3 0.591332 16.090973
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= 0.591332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513200 13.964895
2 0.563810 15.342043
3 0.591338 16.091116
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.761175519845281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5433 %
Double Excitation Contribution (+/-): 0.0771 % / 99.3796 %
||T1||/||T2|| : 0.0739
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 | | -0.049233 |
| 3 2 | 1 1 | 7 | | -0.049233 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489572 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471730 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489572 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.471730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.014742
Printed all double excitations greater than 0.199456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6198 %
Double Excitation Contribution (+/-): 0.2489 % / 98.1313 %
||T1||/||T2|| : 0.1283
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 | | 0.086891 |
| 3 2 | 1 1 | 7 | | -0.086891 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.317529 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.454928 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.450000 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.454928 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.450000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.025454
Printed all double excitations greater than 0.198374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9020 %
Double Excitation Contribution (+/-): 0.6040 % / 98.4940 %
||T1||/||T2|| : 0.0954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.063405 |
| 2 3 | 2 1 | 15 | | -0.020769 |
| 3 2 | 1 1 | 7 | | -0.063405 |
| 3 2 | 2 1 | 8 | | 0.020769 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.275056 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.835986 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.235534 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.235534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.018994
Printed all double excitations greater than 0.199096
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= 0.563810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513908 13.984137
2 0.564731 15.367101
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= 0.564731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513884 13.983499
2 0.564701 15.366298
Converged root to diff. 0.000029 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.787812082663081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5455 %
Double Excitation Contribution (+/-): 0.0771 % / 99.3774 %
||T1||/||T2|| : 0.0741
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 | | -0.049340 |
| 3 2 | 1 1 | 7 | | -0.049340 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489567 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471693 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489567 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.471693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.014771
Printed all double excitations greater than 0.199454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6454 %
Double Excitation Contribution (+/-): 0.2473 % / 98.1073 %
||T1||/||T2|| : 0.1293
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 | | 0.087570 |
| 3 2 | 1 1 | 7 | | -0.087570 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.311126 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.456475 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.450477 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.456475 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.450477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.025654
Printed all double excitations greater than 0.198348
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515161 14.018237
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.515161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515129 14.017378
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.837383979487313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5492 %
Double Excitation Contribution (+/-): 0.0771 % / 99.3737 %
||T1||/||T2|| : 0.0743
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 | | -0.049523 |
| 3 2 | 1 1 | 7 | | -0.049523 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489548 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.471634 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.489548 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.471634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.014822
Printed all double excitations greater than 0.199450
*******************************************************************************
--------------------------
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= 0.662834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3034179227 8.2564216702
2 0.4716580325 12.8344679387
3 0.6544778979 17.8092495356
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.049095250903846
@@ 5 2 -108.880855141057168
@@ 5 3 -108.698035275720542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8658 %
Double Excitation Contribution : 4.1342 %
||T1||/||T2|| : 4.8154
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 | | -0.685759 |
| 7 3 | 1 1 | 37 | | 0.685759 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.067782 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.052591 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.067782 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.052591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195822
Printed all double excitations greater than 0.040666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2699 %
Double Excitation Contribution : 3.7301 %
||T1||/||T2|| : 5.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 16 | | -0.213524 |
| 6 2 | 1 1 | 29 | | 0.648935 |
| 7 3 | 1 1 | 37 | | 0.648935 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.047073 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.054594 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.047073 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.054594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.196234
Printed all double excitations greater than 0.038627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0748 %
Double Excitation Contribution : 7.9252 %
||T1||/||T2|| : 3.4085
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 | | 0.934140 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.066941 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.073300 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.097384 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.097384 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058484 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.057719 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058484 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.057719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.191911
Printed all double excitations greater than 0.056303
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= 0.654478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303512 8.258994
2 0.471916 12.841490
3 0.654509 17.810088
Converged root to diff. -0.000031 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.698004450299834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8667 %
Double Excitation Contribution : 4.1333 %
||T1||/||T2|| : 4.8160
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 | | -0.685758 |
| 7 3 | 1 1 | 37 | | 0.685758 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.067749 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.052570 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.067749 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.052570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195823
Printed all double excitations greater than 0.040661
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2698 %
Double Excitation Contribution : 3.7302 %
||T1||/||T2|| : 5.0802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 16 | | -0.213676 |
| 6 2 | 1 1 | 29 | | 0.648862 |
| 7 3 | 1 1 | 37 | | 0.648862 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.047040 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.054586 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.047040 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.054586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.196234
Printed all double excitations greater than 0.038627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0805 %
Double Excitation Contribution : 7.9195 %
||T1||/||T2|| : 3.4099
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 | | 0.934164 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.066909 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.073269 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.097335 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.097335 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.058454 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.057701 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.058454 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.057701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.191917
Printed all double excitations greater than 0.056283
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= 0.471916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305402 8.310402
2 0.476894 12.976954
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= 0.476894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305356 8.309168
2 0.476774 12.973675
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= 0.476774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.305357 8.309198
2 0.476777 12.973750
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.875736616169775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8957 %
Double Excitation Contribution : 4.1043 %
||T1||/||T2|| : 4.8337
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 | | -0.685788 |
| 7 3 | 1 1 | 37 | | 0.685788 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.040959 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.040959 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.066641 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.052223 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.066641 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.052223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195853
Printed all double excitations greater than 0.040518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2661 %
Double Excitation Contribution : 3.7339 %
||T1||/||T2|| : 5.0775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 16 | | -0.216955 |
| 6 2 | 1 1 | 29 | | 0.647318 |
| 7 3 | 1 1 | 37 | | 0.647318 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.046300 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.054375 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.046300 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.054375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038647
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.305357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306872 8.350399
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.306872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.306860 8.350074
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.045653576687457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9187 %
Double Excitation Contribution : 4.0813 %
||T1||/||T2|| : 4.8479
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 | | -0.685814 |
| 7 3 | 1 1 | 37 | | 0.685814 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | 0.041279 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.041279 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.065790 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.051953 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.065790 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.051953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040404
*******************************************************************************
--------------------------
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= 0.619712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2026601363 5.5146628334
2 0.2482306901 6.7547006812
3 0.6119064863 16.6508224993
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.149853037262830
@@ 5 2 -109.104282483475288
@@ 5 3 -108.740606687279296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3540 %
Double Excitation Contribution (+/-): 0.1626 % / 0.4834 %
||T1||/||T2|| : 12.4014
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 | | 0.690867 |
| 7 3 | 1 1 | 37 | | 0.690867 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003958 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003958 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004305 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005055 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004005 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004005 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004305 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005055 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008851 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003457 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003404 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005508 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003426 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004441 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003230 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005287 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004325 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005289 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011438 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003426 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004441 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003230 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005287 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004325 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005289 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003347 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004048 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008851 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010414 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003457 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003233 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009306 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004554 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011438 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005508 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003404 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003938 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003749 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003938 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003749 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003789 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003687 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005764 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003813 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007330 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003321 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007330 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003276 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011683 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003268 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003879 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011683 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003879 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003398 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005422 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003881 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004470 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003286 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005435 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005662 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004564 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003216 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003965 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012100 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012478 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004632 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004409 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005878 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008257 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012100 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003216 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008169 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003965 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003481 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005060 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003789 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003687 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005764 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011683 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003286 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005435 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007330 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003321 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003276 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003879 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003813 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011683 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003268 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003879 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005422 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003881 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003398 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004470 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007330 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003216 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012100 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003965 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005662 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004564 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003216 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008169 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003965 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012478 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.004409 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005878 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008257 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012100 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004632 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003481 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005060 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003426 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003426 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004048 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010414 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003233 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009306 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004554 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3152 %
Double Excitation Contribution (+/-): 0.1094 % / 0.5754 %
||T1||/||T2|| : 12.0427
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 | | 0.693810 |
| 7 3 | 1 1 | 37 | | -0.693810 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004054 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.004054 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004163 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004988 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003950 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003950 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004163 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004988 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007444 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014001 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004134 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003999 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003596 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012521 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003714 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005430 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005256 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003691 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003350 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003487 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005141 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004369 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005204 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010964 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003910 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003818 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003350 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003487 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005141 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004369 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005204 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003691 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003910 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003818 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006389 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007444 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004824 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014001 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004134 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012521 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003714 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005430 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.010964 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005256 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003999 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003596 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003470 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003477 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003470 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003477 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003876 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003689 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005627 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003780 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007009 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003332 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011861 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003949 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004297 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003618 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004929 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003998 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004493 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003675 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005285 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005494 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004393 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003933 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003915 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004134 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011920 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004320 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012792 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004635 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004910 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004241 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006106 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008505 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003386 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004154 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005008 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003876 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003689 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005627 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004297 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003675 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005285 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007009 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003332 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003780 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011861 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003949 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004929 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003998 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003618 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004493 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003386 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004154 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005494 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004910 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004393 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004134 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003933 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004320 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003915 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012792 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004241 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006106 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008505 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011920 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004635 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005008 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005245 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006661 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004005 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.006257 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004919 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004856 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007358 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003622 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005245 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006661 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004005 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006389 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.006257 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004824 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003622 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004919 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004856 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9185 %
Double Excitation Contribution (+/-): 0.3834 % / 2.6981 %
||T1||/||T2|| : 5.6082
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 | | 0.941026 |
| 5 1 | 3 2 | 17 | | 0.200393 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048857 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048857 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.068311 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.068311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035108
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= 0.611906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202692 5.515520
2 0.248287 6.756232
3 0.611930 16.651463
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.740583140011367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3540 %
Double Excitation Contribution (+/-): 0.1626 % / 0.4834 %
||T1||/||T2|| : 12.4015
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 | | 0.690867 |
| 7 3 | 1 1 | 37 | | 0.690867 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003958 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003958 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004305 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005055 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004005 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004005 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004305 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005055 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008851 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003457 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003404 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005508 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003426 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004441 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003231 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005287 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004325 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005289 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011438 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003426 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004441 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003231 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005287 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004325 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005289 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003347 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004048 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008851 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010414 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003457 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003233 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009306 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004554 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011438 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005508 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003404 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003938 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003749 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003938 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003749 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003789 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003687 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005764 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003813 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007330 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003321 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007330 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003276 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011683 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003268 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003879 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011683 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003879 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003398 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005421 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003881 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004470 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003286 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005435 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005662 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004564 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003216 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003965 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012100 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012477 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004632 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004409 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005878 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008257 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012100 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003216 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008169 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003965 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003481 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005060 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003789 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003687 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005764 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011683 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003286 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005435 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007330 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003321 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003276 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003879 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003813 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011683 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003268 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003879 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005421 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003881 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003398 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004470 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007330 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003216 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012100 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003965 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005662 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004564 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003216 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008169 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003965 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012477 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.004409 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005878 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008257 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012100 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004632 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003481 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005060 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003426 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003426 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004048 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010414 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003233 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009306 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004554 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3152 %
Double Excitation Contribution (+/-): 0.1094 % / 0.5754 %
||T1||/||T2|| : 12.0427
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 | | 0.693810 |
| 7 3 | 1 1 | 37 | | -0.693810 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004054 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.004054 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004163 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004988 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003950 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003950 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004163 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004988 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007444 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014001 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004134 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003999 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003596 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012521 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003714 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005430 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005256 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003691 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003350 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003487 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005141 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004369 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005204 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010964 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003910 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003818 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003350 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003487 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005141 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004369 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005204 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003691 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003910 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003818 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006389 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007444 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004824 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014001 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004134 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012521 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003714 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005430 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.010964 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005256 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003999 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003596 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003470 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003477 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003470 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003477 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003876 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003689 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005627 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003780 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007009 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003332 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011861 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003949 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004297 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003618 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004929 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003998 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004493 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003675 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005285 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005494 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004393 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003933 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003915 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004134 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011920 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004320 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012792 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004635 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004910 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004241 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006106 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008505 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003386 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004154 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005008 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003876 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003689 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005627 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004297 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003675 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005285 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.007009 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003332 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003780 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011861 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003949 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004929 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003998 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003618 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004493 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003386 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004154 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005494 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004910 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004393 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004134 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003933 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004320 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003915 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012792 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004241 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006106 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008505 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011920 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004635 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.005008 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005245 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006661 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.004005 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.006257 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004919 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004856 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007358 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003622 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005245 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006661 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.004005 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006389 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.006257 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004824 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003622 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004919 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004856 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9204 %
Double Excitation Contribution (+/-): 0.3831 % / 2.6965 %
||T1||/||T2|| : 5.6099
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 | | 0.941045 |
| 5 1 | 3 2 | 17 | | 0.200387 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.048837 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.048837 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | (-) 3413 | -0.068293 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 4933 | -0.068293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035098
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= 0.248287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204141 5.554952
2 0.250674 6.821195
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= 0.250674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204134 5.554759
2 0.250662 6.820860
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.101851186108760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3600 %
Double Excitation Contribution (+/-): 0.1617 % / 0.4783 %
||T1||/||T2|| : 12.4601
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 | | 0.690719 |
| 7 3 | 1 1 | 37 | | 0.690719 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003228 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003968 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003968 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003228 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004310 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005054 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004001 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004001 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004310 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005054 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008703 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003407 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003348 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005484 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003417 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004312 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005241 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004284 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005245 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011300 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003417 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004312 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005241 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004284 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005245 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003322 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004135 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008703 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010460 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003407 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003274 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009205 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004523 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011300 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005484 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003348 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003956 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003767 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003956 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003767 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003784 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003678 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005752 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003782 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007292 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003320 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007292 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003273 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011635 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003258 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003873 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011635 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003873 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003386 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005372 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003843 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004464 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003270 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005371 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005664 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004564 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003215 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003960 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012055 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012319 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004590 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004295 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005785 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008174 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012055 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003215 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008142 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003960 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003490 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005051 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003784 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003678 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005752 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011635 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003270 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005371 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007292 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003320 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003273 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003873 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003782 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011635 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003258 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003873 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005372 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003843 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003386 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004464 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007292 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003215 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012055 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003960 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005664 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004564 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003215 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008142 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003960 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012319 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.004295 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005785 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008174 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012055 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004590 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003490 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005051 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003417 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003417 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004135 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010460 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003274 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009205 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004523 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3193 %
Double Excitation Contribution (+/-): 0.1080 % / 0.5728 %
||T1||/||T2|| : 12.0789
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 | | 0.693681 |
| 7 3 | 1 1 | 37 | | -0.693681 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.004068 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.004068 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004173 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.004999 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003955 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003955 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.004173 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.004999 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007675 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.014195 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.004243 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003938 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003518 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012439 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003722 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005407 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005222 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003691 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003343 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003386 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005095 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004330 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005158 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010822 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.003885 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.003801 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003343 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.003386 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005095 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004330 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005158 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003691 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.003885 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.003801 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006219 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007675 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004754 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.014195 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004243 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012439 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003722 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005407 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.010822 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005222 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | -0.003938 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003518 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003489 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003496 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003489 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | -0.003496 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003873 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003682 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005618 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003755 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006968 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003334 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011809 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003944 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.004289 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003607 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004895 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003961 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004490 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003655 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005237 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005503 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004398 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003923 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003909 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.004132 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011865 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004308 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012658 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004601 |
| 2 1 5 2 | 1 3 1 1 | 34 17 | (-) 3752 | -0.004902 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004107 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.006021 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008434 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003391 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004147 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.004995 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | -0.003873 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | -0.003682 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.005618 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | 0.004289 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003655 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.005237 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.006968 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | 0.003334 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003755 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011809 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003944 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | 0.004895 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003961 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003607 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | 0.004490 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003391 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004147 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | -0.005503 |
| 7 1 1 3 | 7 3 2 1 | 15 20 | (-) 5373 | 0.004902 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.004398 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.004132 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003923 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004308 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.003909 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012658 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | -0.004107 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | 0.006021 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.008434 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011865 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004601 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | -0.004995 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005227 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006634 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | 0.003980 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.006194 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004916 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.004835 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007327 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003590 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005227 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006634 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | -0.003980 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006219 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.006194 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | -0.004754 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003590 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004916 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.004835 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003300
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204298 5.559220
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204297 5.559207
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.148216058496843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3608 %
Double Excitation Contribution (+/-): 0.1615 % / 0.4777 %
||T1||/||T2|| : 12.4677
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 | | 0.690711 |
| 7 3 | 1 1 | 37 | | 0.690711 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003228 |
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | -0.003967 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | -0.003967 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.003228 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | 0.004307 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | -0.005053 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004001 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.004001 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.004307 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | -0.005053 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008685 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003402 |
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.003345 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005479 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003415 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.004300 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.005235 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004278 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005238 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011282 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003415 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.004300 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005235 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004278 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005238 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003317 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.004139 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008685 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010463 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003402 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | 0.003278 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009188 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004517 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011282 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005479 |
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.003345 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003956 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.003770 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003956 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003770 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003782 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003677 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.005750 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003778 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.007288 |
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 3401 | -0.003321 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.007288 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.003273 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011628 |
| 5 2 2 1 | 3 1 1 1 | 19 1 | (-) 3097 | -0.003258 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003873 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011628 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003873 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003383 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005366 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003840 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004463 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003267 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005365 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.005665 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004563 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | 0.003214 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | 0.003959 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.012050 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012305 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004586 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (+) 3755 | 0.004287 |
| 2 1 5 2 | 4 3 1 1 | 37 17 | (-) 3755 | -0.005778 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008168 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012050 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003214 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008137 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003959 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.003492 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005049 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003782 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003677 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.005750 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011628 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003267 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005365 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.007288 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 4924 | -0.003321 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.003273 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003873 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003778 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011628 |
| 5 3 3 1 | 3 1 1 1 | 22 1 | (-) 4620 | -0.003258 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.003873 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005366 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003840 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003383 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004463 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.007288 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003214 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012050 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003959 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.005665 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004563 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003214 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | 0.008137 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.003959 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.012305 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (+) 5389 | 0.004287 |
| 5 1 3 3 | 12 3 1 1 | 31 20 | (-) 5389 | -0.005778 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008168 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012050 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004586 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.003492 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005049 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003415 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003415 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.004139 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010463 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003278 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009188 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004517 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.003198
*******************************************************************************
--------------------------
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= 0.809390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2889710168 7.8633013631
2 0.6676137935 18.1666954391
3 0.7356442958 20.0178995757
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.063542156805255
@@ 6 2 -108.684899380070831
@@ 6 3 -108.616868877753362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3858 %
Double Excitation Contribution : 7.6142 %
||T1||/||T2|| : 3.4833
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 | | 0.949254 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.058062 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.166696 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.104485 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192235
Printed all double excitations greater than 0.055188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2498 %
Double Excitation Contribution : 9.7502 %
||T1||/||T2|| : 3.0424
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 | | 0.913443 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.171582 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.071085 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.085151 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.066002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.190000
Printed all double excitations greater than 0.062451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.6105 %
Double Excitation Contribution : 69.3895 %
||T1||/||T2|| : 0.6642
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 | | -0.124608 |
| 5 2 | 1 1 | 17 | | 0.227337 |
| 6 1 | 1 1 | 1 | | -0.460723 |
| 6 1 | 1 2 | 9 | | 0.123634 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.588863 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.198232 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.483901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.110654
Printed all double excitations greater than 0.166601
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= 0.735644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289304 7.872350
2 0.668431 18.188931
3 0.738170 20.086618
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= 0.738170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289293 7.872073
2 0.668403 18.188163
3 0.738088 20.084383
Converged root to diff. 0.000082 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.614425658884258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4436 %
Double Excitation Contribution : 7.5564 %
||T1||/||T2|| : 3.4977
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 | | 0.949551 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057885 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.165931 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.103939 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192295
Printed all double excitations greater than 0.054978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4463 %
Double Excitation Contribution : 9.5537 %
||T1||/||T2|| : 3.0769
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 | | 0.914795 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.167798 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.070983 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.084853 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.190206
Printed all double excitations greater than 0.061818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8634 %
Double Excitation Contribution : 69.1366 %
||T1||/||T2|| : 0.6681
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 | | -0.125756 |
| 5 2 | 1 1 | 17 | | 0.223102 |
| 6 1 | 1 1 | 1 | | -0.464922 |
| 6 1 | 1 2 | 9 | | 0.123461 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.587966 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.197370 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.482715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.111110
Printed all double excitations greater than 0.166297
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= 0.668403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289596 7.880315
2 0.669124 18.207778
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= 0.669124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289593 7.880240
2 0.669117 18.207593
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.683396414933199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4957 %
Double Excitation Contribution : 7.5043 %
||T1||/||T2|| : 3.5108
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 | | 0.949818 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057736 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.165231 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.103450 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.063334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192349
Printed all double excitations greater than 0.054788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6144 %
Double Excitation Contribution : 9.3856 %
||T1||/||T2|| : 3.1072
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 | | 0.915973 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.164522 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.070887 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.084521 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.061726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.190383
Printed all double excitations greater than 0.061272
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291075 7.920547
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291070 7.920424
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.061442955496773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7278 %
Double Excitation Contribution : 7.2722 %
||T1||/||T2|| : 3.5708
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 | | 0.951012 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057028 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.162133 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101234 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.062103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.053934
*******************************************************************************
--------------------------
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= 0.782457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2427219386 6.6047999277
2 0.6399800669 17.4147434860
3 0.6853595292 18.6495814714
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.109791234973798
@@ 6 2 -108.712533106723725
@@ 6 3 -108.667153644368895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3854 %
Double Excitation Contribution (+/-): 0.2967 % / 1.3179 %
||T1||/||T2|| : 7.8060
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 | | 0.977631 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034489 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060893 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032224 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.027220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4619 %
Double Excitation Contribution (+/-): 0.3116 % / 2.2264 %
||T1||/||T2|| : 6.1968
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 | | 0.922242 |
| 5 2 | 3 1 | 19 | | 0.258933 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.086121 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.055616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.031863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0302 %
Double Excitation Contribution (+/-): 15.3465 % / 67.6233 %
||T1||/||T2|| : 0.4531
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 | | 0.160558 |
| 5 2 | 1 1 | 17 | | 0.194543 |
| 6 1 | 1 1 | 1 | | -0.298694 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.496894 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.374994 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.594452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.082535
Printed all double excitations greater than 0.182176
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= 0.685360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243189 6.617509
2 0.640955 17.441284
3 0.689004 18.748758
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= 0.689004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243179 6.617237
2 0.640929 17.440552
3 0.688876 18.745270
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= 0.688876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243179 6.617246
2 0.640929 17.440578
3 0.688880 18.745385
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.663632929662455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3977 %
Double Excitation Contribution (+/-): 0.2946 % / 1.3078 %
||T1||/||T2|| : 7.8364
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 | | 0.977677 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034409 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060546 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.032049 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5571 %
Double Excitation Contribution (+/-): 0.3006 % / 2.1424 %
||T1||/||T2|| : 6.3193
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 | | 0.922520 |
| 5 2 | 3 1 | 19 | | 0.259244 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.082806 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.054901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9087 %
Double Excitation Contribution (+/-): 15.1670 % / 67.9243 %
||T1||/||T2|| : 0.4511
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 | | 0.163145 |
| 5 2 | 1 1 | 17 | | 0.179574 |
| 6 1 | 1 1 | 1 | | -0.305003 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.496740 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.372618 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.597064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.082240
Printed all double excitations greater than 0.182309
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= 0.640929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243392 6.623038
2 0.641374 17.452671
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= 0.641374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243391 6.623007
2 0.641371 17.452591
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.711142249176461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4028 %
Double Excitation Contribution (+/-): 0.2936 % / 1.3036 %
||T1||/||T2|| : 7.8492
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 | | 0.977698 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034378 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.060411 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031961 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5981 %
Double Excitation Contribution (+/-): 0.2961 % / 2.1058 %
||T1||/||T2|| : 6.3744
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 | | 0.922683 |
| 5 2 | 3 1 | 19 | | 0.259296 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.081345 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.054520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.030996
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244977 6.666159
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244974 6.666078
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.107539324126648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4438 %
Double Excitation Contribution (+/-): 0.2863 % / 1.2699 %
||T1||/||T2|| : 7.9536
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 | | 0.977859 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.034070 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.059233 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031325 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.026092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024949
*******************************************************************************
--------------------------
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= 0.809390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2889710168 7.8633013631
2 0.6676137935 18.1666954391
3 0.7356442958 20.0178995757
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.063542156805269
@@ 7 2 -108.684899380070831
@@ 7 3 -108.616868877753362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3858 %
Double Excitation Contribution : 7.6142 %
||T1||/||T2|| : 3.4833
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 | | 0.949254 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.058062 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.104485 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.166696 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192235
Printed all double excitations greater than 0.055188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2498 %
Double Excitation Contribution : 9.7502 %
||T1||/||T2|| : 3.0424
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 | | 0.913443 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.171582 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.071085 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.066002 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.085151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.190000
Printed all double excitations greater than 0.062451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.6105 %
Double Excitation Contribution : 69.3895 %
||T1||/||T2|| : 0.6642
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 | | -0.124608 |
| 5 3 | 1 1 | 20 | | 0.227337 |
| 7 1 | 1 1 | 1 | | -0.460723 |
| 7 1 | 1 2 | 9 | | 0.123634 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.198232 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.588863 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.483901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.110654
Printed all double excitations greater than 0.166601
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= 0.735644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289304 7.872350
2 0.668431 18.188931
3 0.738170 20.086618
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= 0.738170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289293 7.872073
2 0.668403 18.188163
3 0.738088 20.084383
Converged root to diff. 0.000082 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.614425658884272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4436 %
Double Excitation Contribution : 7.5564 %
||T1||/||T2|| : 3.4977
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 | | 0.949551 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057885 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.103939 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.165931 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192295
Printed all double excitations greater than 0.054978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4463 %
Double Excitation Contribution : 9.5537 %
||T1||/||T2|| : 3.0769
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 | | 0.914795 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.167798 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.070983 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063688 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.084853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.190206
Printed all double excitations greater than 0.061818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.8634 %
Double Excitation Contribution : 69.1366 %
||T1||/||T2|| : 0.6681
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 | | -0.125756 |
| 5 3 | 1 1 | 20 | | 0.223102 |
| 7 1 | 1 1 | 1 | | -0.464922 |
| 7 1 | 1 2 | 9 | | 0.123461 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.197370 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.587966 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.482715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.111110
Printed all double excitations greater than 0.166297
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= 0.668403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289596 7.880315
2 0.669124 18.207778
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= 0.669124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289593 7.880240
2 0.669117 18.207593
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.683396414933199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4957 %
Double Excitation Contribution : 7.5043 %
||T1||/||T2|| : 3.5108
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 | | 0.949818 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057736 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.103450 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.165231 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.063334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192349
Printed all double excitations greater than 0.054788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6144 %
Double Excitation Contribution : 9.3856 %
||T1||/||T2|| : 3.1072
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 | | 0.915973 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.164522 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.070887 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.061726 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | 5809 | 0.084521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.190383
Printed all double excitations greater than 0.061272
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291075 7.920547
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291070 7.920424
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.061442955496773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7278 %
Double Excitation Contribution : 7.2722 %
||T1||/||T2|| : 3.5708
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 | | 0.951012 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 4 1 2 | 31 11 | 601 | 0.057028 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101234 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.162133 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.062103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192591
Printed all double excitations greater than 0.053934
*******************************************************************************
--------------------------
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= 0.782457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2427219386 6.6047999276
2 0.6399800669 17.4147434860
3 0.6853595292 18.6495814714
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.109791234973812
@@ 7 2 -108.712533106723725
@@ 7 3 -108.667153644368895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3854 %
Double Excitation Contribution (+/-): 0.2967 % / 1.3179 %
||T1||/||T2|| : 7.8060
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 | | 0.977631 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032224 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060893 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034489 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.027220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198379
Printed all double excitations greater than 0.025414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4619 %
Double Excitation Contribution (+/-): 0.3116 % / 2.2264 %
||T1||/||T2|| : 6.1968
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 | | 0.922242 |
| 5 3 | 3 1 | 22 | | 0.258933 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.086121 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.055616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.031863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0302 %
Double Excitation Contribution (+/-): 15.3465 % / 67.6233 %
||T1||/||T2|| : 0.4531
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 | | 0.160558 |
| 5 3 | 1 1 | 20 | | 0.194543 |
| 7 1 | 1 1 | 1 | | -0.298694 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.374994 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.496894 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.594452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.082535
Printed all double excitations greater than 0.182176
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= 0.685360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243189 6.617509
2 0.640955 17.441284
3 0.689004 18.748758
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= 0.689004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243179 6.617237
2 0.640929 17.440552
3 0.688876 18.745270
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= 0.688876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243179 6.617246
2 0.640929 17.440578
3 0.688880 18.745385
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.663632929662455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3977 %
Double Excitation Contribution (+/-): 0.2946 % / 1.3078 %
||T1||/||T2|| : 7.8364
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 | | 0.977677 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.032049 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060546 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034409 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5571 %
Double Excitation Contribution (+/-): 0.3006 % / 2.1424 %
||T1||/||T2|| : 6.3193
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 | | 0.922520 |
| 5 3 | 3 1 | 22 | | 0.259244 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.082806 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.054901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197542
Printed all double excitations greater than 0.031260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9087 %
Double Excitation Contribution (+/-): 15.1670 % / 67.9243 %
||T1||/||T2|| : 0.4511
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 | | 0.163145 |
| 5 3 | 1 1 | 20 | | 0.179574 |
| 7 1 | 1 1 | 1 | | -0.305003 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.372618 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.496740 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.597064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.082240
Printed all double excitations greater than 0.182309
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= 0.640929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243392 6.623038
2 0.641374 17.452671
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= 0.641374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243391 6.623007
2 0.641371 17.452591
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.711142249176461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4028 %
Double Excitation Contribution (+/-): 0.2936 % / 1.3036 %
||T1||/||T2|| : 7.8492
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 | | 0.977698 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031961 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.060411 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034378 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5981 %
Double Excitation Contribution (+/-): 0.2961 % / 2.1058 %
||T1||/||T2|| : 6.3744
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 | | 0.922683 |
| 5 3 | 3 1 | 22 | | 0.259296 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.081345 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.054520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.030996
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244977 6.666159
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244974 6.666078
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.107539324126648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4438 %
Double Excitation Contribution (+/-): 0.2863 % / 1.2699 %
||T1||/||T2|| : 7.9536
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 | | 0.977859 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031325 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.059233 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.034070 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.026092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024949
*******************************************************************************
--------------------------
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= 0.908969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2835399884 7.7155155623
2 0.3002066992 8.1690398355
3 0.8884595703 24.1762147214
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.068973185215242
@@ 8 2 -109.052306474337428
@@ 8 3 -108.464053603320721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3772 %
Double Excitation Contribution : 2.6228 %
||T1||/||T2|| : 6.0932
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 | | -0.689809 |
| 7 2 | 1 1 | 7 | | 0.689809 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007381 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007381 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007513 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009405 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007513 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009405 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.013001 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008112 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.021926 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015415 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009542 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007405 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016443 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.022992 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007947 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009542 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007405 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014673 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014325 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012324 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.006974 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012324 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.006974 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014325 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006539 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.013001 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008112 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016443 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.022992 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007947 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009542 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.021926 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015415 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009542 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014673 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006539 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007539 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007586 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.011040 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023128 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014220 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007648 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023128 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007648 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009421 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008209 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009228 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014220 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008608 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008608 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009860 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009860 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006518 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024205 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008214 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008214 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007972 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006518 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024205 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007972 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010557 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007539 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007586 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.011040 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014220 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014220 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023128 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007648 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023128 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007648 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009421 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008209 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009228 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008214 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006518 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006518 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008608 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009860 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007972 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008608 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009860 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008214 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024205 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024205 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007972 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010557 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.013001 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018720 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009542 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016739 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.006536 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007415 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011144 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009542 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006644 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018739 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008112 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008117 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007581 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014673 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010240 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010379 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010461 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.013001 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011144 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009542 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.006536 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007415 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008112 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018720 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009542 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008117 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007581 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014673 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010240 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010379 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010461 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018739 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016739 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.006478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8169 %
Double Excitation Contribution : 4.1831 %
||T1||/||T2|| : 4.7860
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 | | 0.685706 |
| 7 2 | 1 1 | 7 | | 0.685706 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.069759 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.053123 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.069759 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.053123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195772
Printed all double excitations greater than 0.040905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5762 %
Double Excitation Contribution : 22.4238 %
||T1||/||T2|| : 1.8600
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 | | 0.616505 |
| 7 2 | 2 1 | 8 | | 0.616516 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.117742 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.117744 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.139926 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.139928 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.113103 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.113031 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.131550 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.131549 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.113028 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.113101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.176155
Printed all double excitations greater than 0.094707
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= 0.888460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283822 7.723189
2 0.300510 8.177298
3 0.888751 24.184136
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= 0.888751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283818 7.723086
2 0.300506 8.177186
3 0.888747 24.184032
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.463766310536769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3761 %
Double Excitation Contribution : 2.6239 %
||T1||/||T2|| : 6.0919
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 | | -0.689797 |
| 7 2 | 1 1 | 7 | | 0.689797 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007383 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007383 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007517 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009412 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007517 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009412 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012999 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008110 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.021953 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015455 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009541 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007410 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016464 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023025 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.007962 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009541 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007410 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014671 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014324 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012323 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.006979 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012323 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.006979 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014324 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006546 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012999 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008110 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016464 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023025 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.007962 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009541 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.021953 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015455 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009541 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014671 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006546 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007539 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007586 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.011039 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023124 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014218 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007648 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023124 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007648 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009418 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008205 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009229 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014218 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008607 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008607 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009861 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009861 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006518 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024203 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008215 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008215 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007971 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006518 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024203 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007971 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010555 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007539 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007586 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.011039 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014218 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014218 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023124 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007648 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023124 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007648 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009418 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008205 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009229 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008215 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006518 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006518 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008607 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009861 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007971 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008607 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009861 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008215 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024203 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024203 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007971 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010555 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012999 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018754 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009541 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016728 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.006522 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007405 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011184 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009541 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006643 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018729 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008110 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.008104 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007569 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014671 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010233 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010371 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010457 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012999 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011184 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009541 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.006522 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007405 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008110 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018754 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009541 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.008104 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007569 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014671 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010233 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010371 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010457 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018729 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016728 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.006479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8216 %
Double Excitation Contribution : 4.1784 %
||T1||/||T2|| : 4.7888
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 | | 0.685712 |
| 7 2 | 1 1 | 7 | | 0.685712 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.069571 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.053068 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.069571 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.053068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195777
Printed all double excitations greater than 0.040882
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.8181 %
Double Excitation Contribution : 22.1819 %
||T1||/||T2|| : 1.8730
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 | | 0.617404 |
| 7 2 | 2 1 | 8 | | 0.617411 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.117711 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.117712 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | -0.138768 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.138769 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.113000 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.112151 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.131535 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.131534 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.112148 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.112999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.176429
Printed all double excitations greater than 0.094195
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= 0.300506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289790 7.885595
2 0.306912 8.351488
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= 0.306912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289744 7.884326
2 0.306861 8.350115
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.045652072750897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3613 %
Double Excitation Contribution : 2.6387 %
||T1||/||T2|| : 6.0743
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 | | -0.689488 |
| 7 2 | 1 1 | 7 | | 0.689488 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007440 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007440 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007585 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009482 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007585 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009482 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012936 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008041 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022608 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016158 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009509 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007452 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016947 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023560 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008226 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009509 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007452 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014593 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014361 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012311 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007051 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012311 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007051 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014361 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006636 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012936 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008041 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016947 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023560 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008226 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009509 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022608 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016158 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009509 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014593 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006636 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007523 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007578 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.011013 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023017 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014123 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007640 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023017 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007640 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009305 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008061 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009204 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014123 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008587 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008587 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009873 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009873 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006519 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024096 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008231 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008231 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007960 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006519 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024096 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007960 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010525 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007523 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007578 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.011013 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014123 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014123 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023017 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007640 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023017 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007640 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009305 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008061 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009204 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008231 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006519 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006519 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008587 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009873 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007960 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008587 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009873 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008231 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024096 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024096 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007960 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010525 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012936 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019388 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009509 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016510 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007127 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011986 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009509 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006595 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018560 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008041 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.007767 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007204 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014593 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010060 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010208 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010366 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012936 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011986 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009509 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007127 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008041 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019388 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009509 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.007767 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007204 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014593 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010060 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010208 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010366 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018560 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016510 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.006498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9192 %
Double Excitation Contribution : 4.0808 %
||T1||/||T2|| : 4.8482
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 | | 0.685814 |
| 7 2 | 1 1 | 7 | | 0.685814 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.065769 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.051947 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.065769 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.051947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.040402
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289871 7.887793
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289870 7.887768
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.062643037145520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3612 %
Double Excitation Contribution : 2.6388 %
||T1||/||T2|| : 6.0743
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 | | -0.689485 |
| 7 2 | 1 1 | 7 | | 0.689485 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | 60 | 0.007440 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | 53 | -0.007440 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.007585 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | 353 | -0.009485 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.007585 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | 360 | 0.009485 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012935 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.008040 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.022615 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.016162 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | -0.009509 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.007453 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.016951 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.023564 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.008230 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | -0.009509 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.007453 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014592 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.014361 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.012311 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.007050 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.012311 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.007050 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.014361 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.006638 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012935 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.008040 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.016951 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.023564 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.008230 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | 0.009509 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.022615 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.016162 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | 0.009509 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014592 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.006638 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007523 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007578 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.011012 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.023015 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.014122 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.007640 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.023015 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.007640 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009303 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008059 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009203 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014122 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.008586 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | 0.008586 |
| 5 4 2 2 | 5 3 1 1 | 21 17 | 1972 | 0.009872 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | 1977 | 0.009872 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006519 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.024096 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.008230 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.008230 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.007960 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.006519 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024096 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007960 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.010526 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007523 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007578 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.011012 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.014122 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014122 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.023015 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.007640 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.023015 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.007640 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009303 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008059 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009203 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.008230 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006519 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.006519 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | 0.008586 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | 3608 | 0.009872 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.007960 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.008586 |
| 5 1 3 2 | 9 6 1 1 | 28 20 | 3619 | -0.009872 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.008230 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024096 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.024096 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007960 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.010526 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.012935 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.019392 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | -0.009509 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.016506 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007121 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011990 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | 0.009509 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | -0.006594 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.018556 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.008040 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.007767 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.007202 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014592 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.010057 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010206 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010366 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.012935 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011990 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | -0.009509 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007121 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.008040 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.019392 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | 0.009509 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.007767 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.007202 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014592 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.010057 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010206 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010366 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.018556 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.016506 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | 0.006594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197344
Printed all double excitations greater than 0.006498
*******************************************************************************
--------------------------
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= 0.813090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2465691128 6.7094868618
2 0.2759486125 7.5089437177
3 0.7065434772 19.2260260178
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.105944060816284
@@ 8 2 -109.076564561054496
@@ 8 3 -108.645969696429219
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3130 %
Double Excitation Contribution (+/-): 0.1103 % / 0.5767 %
||T1||/||T2|| : 12.0235
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 | | 0.693899 |
| 7 2 | 1 1 | 7 | | 0.693899 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004045 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004045 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004155 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004979 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004155 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.004979 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003353 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006426 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006946 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003945 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011897 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009359 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003539 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003945 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003777 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007085 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007085 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003777 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003463 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003353 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006501 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011897 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004870 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009359 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003539 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006426 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006946 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003457 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003463 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003457 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003877 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003693 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005631 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011891 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003694 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005315 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003329 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003952 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003796 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004301 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003624 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004947 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004020 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004495 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007033 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005485 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004327 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004913 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012875 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004655 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004328 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.006157 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004388 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003383 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011951 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004134 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004157 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004867 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008546 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003938 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003919 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005013 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003877 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003693 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005631 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003796 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003329 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007033 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004301 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011891 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003952 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004947 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004020 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003624 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004495 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003694 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005315 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005485 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004388 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004134 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003383 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004327 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004913 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003938 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012875 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004328 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.006157 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008546 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004157 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004867 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011951 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003919 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004655 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005013 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005256 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006676 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005453 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006221 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005150 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003558 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005169 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004922 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009126 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004021 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004037 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003647 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007375 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005171 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004394 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005233 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005277 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005256 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006676 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006501 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004870 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005169 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004922 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003558 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004021 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005453 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006221 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004037 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003647 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007375 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005171 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004394 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005233 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005277 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009126 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.003315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7896 %
Double Excitation Contribution (+/-): 0.1354 % / 1.0750 %
||T1||/||T2|| : 9.0343
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 | | 0.694434 |
| 7 2 | 1 1 | 7 | | -0.694434 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035544 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.026949 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035544 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.026949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0631 %
Double Excitation Contribution (+/-): 0.6557 % / 97.2812 %
||T1||/||T2|| : 0.1451
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 | | 0.071914 |
| 8 1 | 1 2 | 4 | | -0.118393 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.679300 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.679300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.028727
Printed all double excitations greater than 0.197926
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= 0.706543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247527 6.735542
2 0.277170 7.542180
3 0.710135 19.323748
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= 0.710135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247498 6.734765
2 0.277136 7.541261
3 0.710016 19.320527
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= 0.710016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247499 6.734791
2 0.277137 7.541291
3 0.710020 19.320628
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.642493130156510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3142 %
Double Excitation Contribution (+/-): 0.1098 % / 0.5760 %
||T1||/||T2|| : 12.0344
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 | | 0.693848 |
| 7 2 | 1 1 | 7 | | 0.693848 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004050 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004050 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004160 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004984 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004160 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.004984 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003351 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006464 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006997 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003948 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011903 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009394 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003554 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003948 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003779 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007073 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007073 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003779 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003472 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003351 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006439 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011903 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004842 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009394 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003554 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006464 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006997 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003466 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003472 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003466 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003877 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003691 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005629 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011873 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003686 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005300 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003330 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003950 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003787 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004299 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003620 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004937 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.004008 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004494 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007018 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005489 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004323 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004912 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012826 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004643 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004276 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.006125 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004390 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003385 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011931 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004135 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004155 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004860 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008522 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003935 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003917 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005009 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003877 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003691 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005629 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003787 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003330 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007018 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004299 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011873 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003950 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004937 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.004008 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003620 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004494 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003686 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005300 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005489 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004390 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004135 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003385 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004323 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004912 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003935 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012826 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004276 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.006125 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008522 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004155 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004860 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011931 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003917 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004643 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005009 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005250 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006667 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005370 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006270 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005132 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003524 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005220 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004920 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009097 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.004011 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.004015 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003618 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007365 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005157 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004381 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005216 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005264 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005250 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006667 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006439 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004842 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005220 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004920 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003524 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.004011 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005370 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006270 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.004015 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003618 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007365 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005157 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004381 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005216 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005264 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009097 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.003312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7987 %
Double Excitation Contribution (+/-): 0.1349 % / 1.0663 %
||T1||/||T2|| : 9.0689
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 | | 0.694413 |
| 7 2 | 1 1 | 7 | | -0.694413 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035072 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.026820 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035072 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.026820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0954 %
Double Excitation Contribution (+/-): 0.6508 % / 97.2538 %
||T1||/||T2|| : 0.1463
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 | | 0.072814 |
| 8 1 | 1 2 | 4 | | -0.119162 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.679149 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.679149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.028951
Printed all double excitations greater than 0.197894
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= 0.277137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250511 6.816755
2 0.280987 7.646049
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= 0.280987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250491 6.816201
2 0.280963 7.645391
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.071550214074591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3190 %
Double Excitation Contribution (+/-): 0.1081 % / 0.5730 %
||T1||/||T2|| : 12.0762
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 | | 0.693690 |
| 7 2 | 1 1 | 7 | | 0.693690 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004067 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004067 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004173 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004998 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004173 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.004998 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003344 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006574 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007130 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003954 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011917 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009476 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003592 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003954 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003781 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007034 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007034 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003781 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003495 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003344 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006231 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011917 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004758 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009476 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003592 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006574 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007130 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003488 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003495 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003488 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003874 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003682 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005619 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011813 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003657 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005240 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003334 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003944 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003757 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004290 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003608 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004897 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003964 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004490 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006971 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005503 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004309 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004903 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012668 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004603 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004116 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.006027 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004398 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003390 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011869 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004132 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004148 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004836 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008439 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003923 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003909 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004996 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003874 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003682 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005619 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003757 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003334 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006971 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004290 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011813 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003944 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004897 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003964 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003608 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004490 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003657 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005240 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005503 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004398 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004132 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003390 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004309 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004903 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003923 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012668 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004116 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.006027 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008439 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004148 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004836 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011869 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003909 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004603 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004996 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005228 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006636 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005112 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006402 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005072 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003394 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005358 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004916 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009002 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003982 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.003942 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003523 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007329 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005098 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004333 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005161 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005224 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005228 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006636 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006231 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004758 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005358 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004916 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003394 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003982 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005112 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006402 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.003942 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003523 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007329 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005098 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004333 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005161 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005224 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009002 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8282 %
Double Excitation Contribution (+/-): 0.1330 % / 1.0389 %
||T1||/||T2|| : 9.1835
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 | | 0.694359 |
| 7 2 | 1 1 | 7 | | -0.694359 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.033634 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.026392 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.033634 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.026392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198825
Printed all double excitations greater than 0.021650
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250663 6.820883
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250662 6.820859
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.101851226984152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3193 %
Double Excitation Contribution (+/-): 0.1080 % / 0.5728 %
||T1||/||T2|| : 12.0788
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 | | 0.693684 |
| 7 2 | 1 1 | 7 | | 0.693684 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 2 1 1 | 3 2 | (-) 60 | -0.004068 |
| 1 4 5 1 | 9 1 1 1 | 53 1 | (-) 53 | -0.004068 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | 0.004173 |
| 5 3 1 2 | 11 1 1 1 | 11 7 | (-) 353 | -0.004999 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | 0.004173 |
| 5 3 1 2 | 4 1 2 1 | 18 7 | (-) 360 | -0.004999 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003343 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.006578 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007135 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003955 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011917 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.009479 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.003594 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003955 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003780 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007031 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007031 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003780 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003497 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003343 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006219 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011917 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004755 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.009479 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.003594 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.006578 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007135 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003489 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003497 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003489 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003873 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003682 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.005618 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011810 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003655 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005237 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 1637 | -0.003335 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003944 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003755 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.004289 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003607 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004895 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003962 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004490 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006969 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.005504 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004308 |
| 5 4 2 2 | 10 3 1 1 | 26 17 | (-) 1977 | -0.004902 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012660 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.004601 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004110 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | -0.006022 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004398 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | -0.003390 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011866 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004132 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | -0.004147 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.004835 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008435 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003923 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003909 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.004995 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003873 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003682 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.005618 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003755 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 3154 | -0.003335 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006969 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.004289 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011810 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003944 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004895 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003962 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003607 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004490 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003655 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005237 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.005504 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004398 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004132 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | 0.003390 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004308 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (-) 3608 | 0.004902 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003923 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012660 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004110 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | -0.006022 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008435 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | 0.004147 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.004835 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011866 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003909 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.004601 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.004995 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005227 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006634 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.005100 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006408 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005067 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.003387 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005364 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004916 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008996 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003980 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.003939 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003519 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.007328 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005095 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004329 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005157 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005222 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005227 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006634 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006219 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004755 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005364 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004916 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.003387 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003980 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.005100 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006408 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.003939 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.003519 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007328 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005095 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004329 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005157 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005222 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008996 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003300
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9294136322
Total MP2 energy: -109.3418940710
Total CC2 energy: -109.3531374606
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6535687 | 17.78451 | 143441.751 | 94.06 |
| ^1Ag | 2 | 0.7848918 | 21.35799 | 172263.842 | 95.32 |
| ^1Ag | 3 | 0.7945442 | 21.62065 | 174382.298 | 90.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6148907 | 16.73203 | 134952.919 | 98.14 |
| ^3Ag | 2 | 0.7434201 | 20.22949 | 163161.856 | 98.68 |
| ^3Ag | 3 | 0.7736084 | 21.05096 | 169787.417 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4954201 | 13.48107 | 108732.133 | 90.44 |
| ^1B3u | 2 | 0.6882135 | 18.72724 | 151045.411 | 96.79 |
| ^1B3u | 3 | 0.7560478 | 20.57311 | 165933.301 | 94.02 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4042509 | 11.00023 | 88722.812 | 98.02 |
| ^3B3u | 2 | 0.6621682 | 18.01851 | 145329.119 | 99.05 |
| ^3B3u | 3 | 0.7481918 | 20.35934 | 164209.127 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4954201 | 13.48107 | 108732.133 | 90.44 |
| ^1B2u | 2 | 0.6882135 | 18.72724 | 151045.411 | 96.79 |
| ^1B2u | 3 | 0.7560478 | 20.57311 | 165933.301 | 94.02 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4042509 | 11.00023 | 88722.812 | 98.02 |
| ^3B2u | 2 | 0.6621682 | 18.01851 | 145329.119 | 99.05 |
| ^3B2u | 3 | 0.7481918 | 20.35934 | 164209.127 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7946975 | 21.62482 | 174415.938 | 95.30 |
| ^1B1g | 2 | 0.7998901 | 21.76612 | 175555.574 | 95.76 |
| ^1B1g | 3 | 1.2063131 | 32.82545 | 264755.124 | 92.67 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7838384 | 21.32933 | 172032.639 | 98.86 |
| ^3B1g | 2 | 0.8001971 | 21.77447 | 175622.954 | 98.67 |
| ^3B1g | 3 | 1.2020318 | 32.70895 | 263815.489 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3368519 | 9.16621 | 73930.441 | 97.65 |
| ^1B1u | 2 | 0.5161322 | 14.04467 | 113277.933 | 97.21 |
| ^1B1u | 3 | 0.6532339 | 17.77540 | 143368.274 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2326982 | 6.33204 | 51071.349 | 99.48 |
| ^3B1u | 2 | 0.2751211 | 7.48643 | 60382.106 | 99.45 |
| ^3B1u | 3 | 0.6173678 | 16.79943 | 135496.560 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2972800 | 8.08940 | 65245.422 | 94.90 |
| ^1B2g | 2 | 0.7045939 | 19.17298 | 154640.488 | 96.67 |
| ^1B2g | 3 | 0.8831574 | 24.03194 | 193830.645 | 91.10 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2543329 | 6.92075 | 55819.621 | 98.68 |
| ^3B2g | 2 | 0.6739626 | 18.33946 | 147917.697 | 99.12 |
| ^3B2g | 3 | 0.8545841 | 23.25442 | 187559.532 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2972800 | 8.08940 | 65245.422 | 94.90 |
| ^1B3g | 2 | 0.7045939 | 19.17298 | 154640.488 | 96.67 |
| ^1B3g | 3 | 0.8831574 | 24.03194 | 193830.645 | 91.10 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2543329 | 6.92075 | 55819.621 | 98.68 |
| ^3B3g | 2 | 0.6739626 | 18.33946 | 147917.697 | 99.12 |
| ^3B3g | 3 | 0.8545841 | 23.25442 | 187559.532 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3139049 | 8.54179 | 68894.154 | 98.03 |
| ^1Au | 2 | 0.3368517 | 9.16620 | 73930.409 | 97.65 |
| ^1Au | 3 | 0.9386902 | 25.54306 | 206018.683 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2751213 | 7.48643 | 60382.156 | 99.45 |
| ^3Au | 2 | 0.3120757 | 8.49201 | 68492.704 | 99.27 |
| ^3Au | 3 | 0.9299113 | 25.30417 | 204091.935 | 98.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6995687466
2 ^1Ag -108.5682456379
3 ^1Ag -108.5585932400
1 ^3Ag -108.7382467126
2 ^3Ag -108.6097173351
3 ^3Ag -108.5795290578
1 ^1B3u -108.8577174065
2 ^1B3u -108.6649239236
3 ^1B3u -108.5970897051
1 ^3B3u -108.9488865830
2 ^3B3u -108.6909692675
3 ^3B3u -108.6049456213
1 ^1B2u -108.8577174065
2 ^1B2u -108.6649239236
3 ^1B2u -108.5970897051
1 ^3B2u -108.9488865830
2 ^3B2u -108.6909692675
3 ^3B2u -108.6049456213
1 ^1B1g -108.5584399671
2 ^1B1g -108.5532474042
3 ^1B1g -108.1468243438
1 ^3B1g -108.5692990757
2 ^3B1g -108.5529403953
3 ^3B1g -108.1511056390
1 ^1B1u -109.0162855819
2 ^1B1u -108.8370052145
3 ^1B1u -108.6999035331
1 ^3B1u -109.1204392698
2 ^3B1u -109.0780163408
3 ^3B1u -108.7357697011
1 ^1B2g -109.0558574421
2 ^1B2g -108.6485435455
3 ^1B2g -108.4699800498
1 ^3B2g -109.0988045532
2 ^3B2g -108.6791748361
3 ^3B2g -108.4985533469
1 ^1B3g -109.0558574421
2 ^1B3g -108.6485435455
3 ^1B3g -108.4699800498
1 ^3B3g -109.0988045532
2 ^3B3g -108.6791748361
3 ^3B3g -108.4985533469
1 ^1Au -109.0392325960
2 ^1Au -109.0162857266
3 ^1Au -108.4144472634
1 ^3Au -109.0780161140
2 ^3Au -109.0410617368
3 ^3Au -108.4232261736
Total SCF energy: -108.9294136322
Total RSTAR energy: -109.3531374606
Total CCSD energy: -109.3271667834
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5943992 | 16.17443 | 130455.554 | 2.72 |
| ^1Ag | 2 | 0.6606228 | 17.97646 | 144989.955 | 92.18 |
| ^1Ag | 3 | 0.7438144 | 20.24022 | 163248.401 | 12.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6213893 | 16.90886 | 136379.176 | 98.40 |
| ^3Ag | 2 | 0.7319139 | 19.91639 | 160636.534 | 96.85 |
| ^3Ag | 3 | 0.7565982 | 20.58808 | 166054.099 | 96.36 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4752809 | 12.93305 | 104312.103 | 79.02 |
| ^1B3u | 2 | 0.6716494 | 18.27651 | 147410.004 | 94.67 |
| ^1B3u | 3 | 0.7030361 | 19.13059 | 154298.598 | 20.48 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3971712 | 10.80758 | 87168.998 | 97.48 |
| ^3B3u | 2 | 0.6203778 | 16.88134 | 136157.197 | 11.26 |
| ^3B3u | 3 | 0.6465351 | 17.59312 | 141898.054 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4752809 | 12.93305 | 104312.103 | 79.02 |
| ^1B2u | 2 | 0.6716494 | 18.27651 | 147410.004 | 94.67 |
| ^1B2u | 3 | 0.7030361 | 19.13059 | 154298.598 | 20.48 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3971712 | 10.80758 | 87168.998 | 97.48 |
| ^3B2u | 2 | 0.6203778 | 16.88134 | 136157.197 | 11.26 |
| ^3B2u | 3 | 0.6465351 | 17.59312 | 141898.054 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6589291 | 17.93037 | 144618.225 | 0.02 |
| ^1B1g | 2 | 0.7189351 | 19.56322 | 157788.011 | 30.49 |
| ^1B1g | 3 | 0.7275544 | 19.79776 | 159679.732 | 13.04 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5942536 | 16.17046 | 130423.581 | 1.05 |
| ^3B1g | 2 | 0.6520317 | 17.74269 | 143104.425 | 5.72 |
| ^3B1g | 3 | 0.7002323 | 19.05429 | 153683.215 | 0.93 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3137192 | 8.53673 | 68853.402 | 96.21 |
| ^1B1u | 2 | 0.5155754 | 14.02952 | 113155.711 | 96.48 |
| ^1B1u | 3 | 0.6628339 | 18.03663 | 145475.224 | 93.97 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2025908 | 5.51278 | 44463.532 | 99.42 |
| ^3B1u | 2 | 0.2522140 | 6.86309 | 55354.574 | 99.36 |
| ^3B1u | 3 | 0.6197120 | 16.86322 | 136011.068 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2939226 | 7.99804 | 64508.554 | 94.14 |
| ^1B2g | 2 | 0.6847866 | 18.63399 | 150293.292 | 94.19 |
| ^1B2g | 3 | 0.8093896 | 22.02461 | 177640.488 | 47.96 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2470940 | 6.72377 | 54230.865 | 98.70 |
| ^3B2g | 2 | 0.6542172 | 17.80215 | 143584.071 | 98.63 |
| ^3B2g | 3 | 0.7824570 | 21.29174 | 171729.467 | 39.53 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2939226 | 7.99804 | 64508.554 | 94.14 |
| ^1B3g | 2 | 0.6847866 | 18.63399 | 150293.292 | 94.19 |
| ^1B3g | 3 | 0.8093896 | 22.02461 | 177640.488 | 47.96 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2470940 | 6.72377 | 54230.865 | 98.70 |
| ^3B3g | 2 | 0.6542172 | 17.80215 | 143584.071 | 98.63 |
| ^3B3g | 3 | 0.7824570 | 21.29174 | 171729.467 | 39.53 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2950578 | 8.02893 | 64757.691 | 97.38 |
| ^1Au | 2 | 0.3137192 | 8.53673 | 68853.399 | 96.21 |
| ^1Au | 3 | 0.9089689 | 24.73430 | 199495.604 | 87.19 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2522140 | 6.86309 | 55354.579 | 99.36 |
| ^3Au | 2 | 0.2871203 | 7.81294 | 63015.631 | 98.97 |
| ^3Au | 3 | 0.8130904 | 22.12531 | 178452.707 | 3.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7327675371
2 ^1Ag -108.6665439361
3 ^1Ag -108.5833523342
1 ^3Ag -108.7057775283
2 ^3Ag -108.5952528753
3 ^3Ag -108.5705686296
1 ^1B3u -108.8518858688
2 ^1B3u -108.6555173814
3 ^1B3u -108.6241306370
1 ^3B3u -108.9299955995
2 ^3B3u -108.7067889428
3 ^3B3u -108.6806316731
1 ^1B2u -108.8518858688
2 ^1B2u -108.6555173814
3 ^1B2u -108.6241306370
1 ^3B2u -108.9299955995
2 ^3B2u -108.7067889428
3 ^3B2u -108.6806316731
1 ^1B1g -108.6682376584
2 ^1B1g -108.6082317005
3 ^1B1g -108.5996123825
1 ^3B1g -108.7329132184
2 ^3B1g -108.6751350413
3 ^3B1g -108.6269345289
1 ^1B1u -109.0134475984
2 ^1B1u -108.8115914242
3 ^1B1u -108.6643328859
1 ^3B1u -109.1245760218
2 ^3B1u -109.0749527844
3 ^3B1u -108.7074547520
1 ^1B2g -109.0332441841
2 ^1B2g -108.6423801528
3 ^1B2g -108.5177771598
1 ^3B2g -109.0800727811
2 ^3B2g -108.6729496137
3 ^3B2g -108.5447097514
1 ^1B3g -109.0332441841
2 ^1B3g -108.6423801528
3 ^1B3g -108.5177771598
1 ^3B3g -109.0800727811
2 ^3B3g -108.6729496137
3 ^3B3g -108.5447097514
1 ^1Au -109.0321090313
2 ^1Au -109.0134476092
3 ^1Au -108.4181979231
1 ^3Au -109.0749527623
2 ^3Au -109.0400464395
3 ^3Au -108.5140764153
Total SCF energy: -108.9294136322
Total RSTAR energy: -109.3271667834
Total CC3 energy: -109.3525131736
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5123919 | 13.94289 | 112457.013 | 1.39 |
| ^1Ag | 2 | 0.6307346 | 17.16316 | 138430.237 | 27.67 |
| ^1Ag | 3 | 0.6608237 | 17.98193 | 145034.044 | 84.75 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6149727 | 16.73426 | 134970.904 | 97.95 |
| ^3Ag | 2 | 0.6793825 | 18.48694 | 149107.218 | 33.55 |
| ^3Ag | 3 | 0.7338445 | 19.96892 | 161060.252 | 96.04 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4550035 | 12.38127 | 99861.721 | 62.15 |
| ^1B3u | 2 | 0.6057730 | 16.48392 | 132951.803 | 28.55 |
| ^1B3u | 3 | 0.6489111 | 17.65777 | 142419.531 | 39.52 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3933201 | 10.70278 | 86323.778 | 95.83 |
| ^3B3u | 2 | 0.5212721 | 14.18453 | 114405.995 | 3.70 |
| ^3B3u | 3 | 0.5728346 | 15.58762 | 125722.670 | 12.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4550035 | 12.38127 | 99861.721 | 62.15 |
| ^1B2u | 2 | 0.6057730 | 16.48392 | 132951.803 | 28.55 |
| ^1B2u | 3 | 0.6489111 | 17.65777 | 142419.531 | 39.52 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3933201 | 10.70278 | 86323.778 | 95.83 |
| ^3B2u | 2 | 0.5212721 | 14.18453 | 114405.995 | 3.70 |
| ^3B2u | 3 | 0.5728346 | 15.58762 | 125722.670 | 12.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5817483 | 15.83018 | 127678.992 | 0.02 |
| ^1B1g | 2 | 0.6108299 | 16.62153 | 134061.664 | 0.42 |
| ^1B1g | 3 | 0.6510763 | 17.71669 | 142894.739 | 0.69 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5151292 | 14.01738 | 113057.789 | 0.55 |
| ^3B1g | 2 | 0.5647011 | 15.36630 | 123937.563 | 1.65 |
| ^3B1g | 3 | 0.5913377 | 16.09112 | 129783.612 | 0.90 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3068596 | 8.35007 | 67347.896 | 95.92 |
| ^1B1u | 2 | 0.4767766 | 12.97375 | 104640.358 | 96.27 |
| ^1B1u | 3 | 0.6545087 | 17.81009 | 143648.059 | 92.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2042971 | 5.55921 | 44838.034 | 99.36 |
| ^3B1u | 2 | 0.2506620 | 6.82086 | 55013.947 | 99.32 |
| ^3B1u | 3 | 0.6119300 | 16.65146 | 134303.117 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2910702 | 7.92042 | 63882.528 | 92.73 |
| ^1B2g | 2 | 0.6691168 | 18.20759 | 146854.153 | 90.61 |
| ^1B2g | 3 | 0.7380875 | 20.08438 | 161991.484 | 30.86 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2449738 | 6.66608 | 53765.545 | 98.44 |
| ^3B2g | 2 | 0.6413709 | 17.45259 | 140764.646 | 97.60 |
| ^3B2g | 3 | 0.6888802 | 18.74538 | 151191.736 | 16.91 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2910702 | 7.92042 | 63882.528 | 92.73 |
| ^1B3g | 2 | 0.6691168 | 18.20759 | 146854.153 | 90.61 |
| ^1B3g | 3 | 0.7380875 | 20.08438 | 161991.484 | 30.86 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2449738 | 6.66608 | 53765.545 | 98.44 |
| ^3B3g | 2 | 0.6413709 | 17.45259 | 140764.646 | 97.60 |
| ^3B3g | 3 | 0.6888802 | 18.74538 | 151191.736 | 16.91 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2898701 | 7.88777 | 63619.141 | 97.36 |
| ^1Au | 2 | 0.3068611 | 8.35012 | 67348.226 | 95.92 |
| ^1Au | 3 | 0.8887469 | 24.18403 | 195057.388 | 77.82 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2506619 | 6.82086 | 55013.938 | 99.32 |
| ^3Au | 2 | 0.2809630 | 7.64539 | 61664.241 | 98.83 |
| ^3Au | 3 | 0.7100200 | 19.32063 | 155831.386 | 2.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8401213177
2 ^1Ag -108.7217785968
3 ^1Ag -108.6916894421
1 ^3Ag -108.7375404810
2 ^3Ag -108.6731306944
3 ^3Ag -108.6186686621
1 ^1B3u -108.8975096906
2 ^1B3u -108.7467401827
3 ^1B3u -108.7036020395
1 ^3B3u -108.9591930993
2 ^3B3u -108.8312411023
3 ^3B3u -108.7796785354
1 ^1B2u -108.8975096906
2 ^1B2u -108.7467401827
3 ^1B2u -108.7036020395
1 ^3B2u -108.9591930993
2 ^3B2u -108.8312411023
3 ^3B2u -108.7796785354
1 ^1B1g -108.7707648738
2 ^1B1g -108.7416832824
3 ^1B1g -108.7014368294
1 ^3B1g -108.8373839795
2 ^3B1g -108.7878120827
3 ^3B1g -108.7611755198
1 ^1B1u -109.0456535767
2 ^1B1u -108.8757366162
3 ^1B1u -108.6980044503
1 ^3B1u -109.1482160585
2 ^3B1u -109.1018511861
3 ^3B1u -108.7405831400
1 ^1B2g -109.0614429555
2 ^1B2g -108.6833964149
3 ^1B2g -108.6144256589
1 ^3B2g -109.1075393241
2 ^3B2g -108.7111422492
3 ^3B2g -108.6636329297
1 ^1B3g -109.0614429555
2 ^1B3g -108.6833964149
3 ^1B3g -108.6144256589
1 ^3B3g -109.1075393241
2 ^3B3g -108.7111422492
3 ^3B3g -108.6636329297
1 ^1Au -109.0626430371
2 ^1Au -109.0456520728
3 ^1Au -108.4637663105
1 ^3Au -109.1018512270
2 ^3Au -109.0715502141
3 ^3Au -108.6424931302
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8126.958 1739.117
Date and time (Linux) : Wed Oct 9 09:56:02 2019
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 15 minutes 28 seconds
Total wall time used in DALTON: 28 minutes 59 seconds
Date and time (Linux) : Wed Oct 9 09:56:02 2019
Host name : nazare073.cluster
Reference in New Issue View Git Blame Copy Permalink