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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:36:08 2019
Host name : nazare087.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 3.400
*******************************************************************
*********** 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 1.70000000 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 1.7000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000
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: 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.664883 0.000000 1.000000 0.000000
IC 22.664883 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22297.89 MHz ( 0.743777 cm-1)
@ Nuclear repulsion energy : 14.411764705882 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 0.39 seconds
Total CPU time used in HERMIT: 0.41 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
-15.668244 -1.118957 -0.549745
Huckel EHT eigenvalues for symmetry : 2
-0.561167
Huckel EHT eigenvalues for symmetry : 3
-0.561167
Huckel EHT eigenvalues for symmetry : 5
-15.668496 -0.889778 -0.382379
Huckel EHT eigenvalues for symmetry : 6
-0.456233
Huckel EHT eigenvalues for symmetry : 7
-0.456233
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:36:08 2019
Host name : nazare087.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 -108.390419845 1.32D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008469
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.475025045 2.22D-01 -8.46D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012402
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.478088238 5.51D-02 -3.06D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011404
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.478447778 1.15D-02 -3.60D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011076
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.478464923 1.41D-03 -1.71D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011002
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.478465172 1.95D-04 -2.49D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011003
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.478465177 3.28D-05 -4.57D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011001
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.478465177 5.87D-06 -8.87D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011002
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.478465177 6.08D-07 -3.67D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.478465177015 6.08D-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 -15.81831461 -1.14069533 -0.52395480 0.38411066 0.62390135
1.13770657 1.43176063 1.77874455 2.62313683 3.88744474
4.05920227 4.70857123 5.11028014 5.80105001 8.01807886
11.51302619
2 B3u -0.43499262 0.57080216 1.06508830 2.54796940 3.92337950
4.15402821 4.76696410 5.46716815
3 B2u -0.43499262 0.57080216 1.06508830 2.54796940 3.92337950
4.15402821 4.76696410 5.46716815
4 B1g 1.13770657 4.05920227 4.70857123
5 B1u -15.81790434 -0.94885838 0.10077728 0.47975722 0.76254759
1.31032951 1.87245702 1.95980586 3.40006012 4.28099722
4.80857931 4.81246015 5.52376095 7.09290588 8.69574712
11.76535119
6 B2g -0.06283538 0.64565255 1.63192759 2.73248728 4.17912639
4.49896850 5.18768438 5.66438176
7 B3g -0.06283538 0.64565255 1.63192759 2.73248728 4.17912639
4.49896850 5.18768438 5.66438176
8 Au 1.31032951 4.28099722 4.80857931
E(LUMO) : -0.06283538 au (symmetry 7)
- E(HOMO) : -0.43499262 au (symmetry 3)
------------------------------------------
gap : 0.37215724 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.164 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.478465177015
@ Nuclear repulsion: 14.411764705882
@ Electronic energy: -122.890229882898
@ Final gradient norm: 0.000000607876
Date and time (Linux) : Wed Oct 9 09:36:08 2019
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7048 -0.0041 0.0036 -0.0225 0.0072 0.0000 0.0345
2 N :s -0.0101 0.6697 0.1675 0.2415 0.0297 0.0000 0.2870
3 N :s 0.0025 0.0086 0.0005 0.5732 0.0990 -0.0000 0.1165
4 N :s 0.0006 -0.0512 0.0666 -2.3305 -0.1676 -0.0000 -0.4749
5 N :pz -0.0025 -0.0730 0.6400 0.0509 -0.0052 -0.0000 -0.2044
6 N :pz 0.0015 -0.0132 0.0020 0.0901 -1.2235 0.0000 -0.4705
7 N :pz 0.0006 0.0081 -0.0010 -0.1520 0.9911 -0.0000 0.4519
8 N :dxx 0.0008 0.0000 0.0015 0.0640 0.0077 0.0084 0.0161
9 N :dyy 0.0008 0.0000 0.0015 0.0640 0.0077 -0.0084 0.0161
10 N :dzz 0.0008 0.0028 -0.0043 0.0649 0.0157 -0.0000 -0.0056
11 N :dxx 0.0014 -0.0008 0.0007 0.4128 0.0463 -0.3462 0.2706
12 N :dyy 0.0014 -0.0008 0.0007 0.4128 0.0463 0.3462 0.2706
13 N :dzz 0.0015 0.0093 -0.0193 0.4276 0.1450 -0.0000 -0.2934
14 N :fxxz 0.0001 0.0013 -0.0007 -0.0089 0.0785 0.0060 0.0384
15 N :fyyz 0.0001 0.0013 -0.0007 -0.0089 0.0785 -0.0060 0.0384
16 N :fzzz 0.0000 -0.0001 0.0007 -0.0048 0.0831 -0.0000 0.0256
Orbital 8 9 10 11 12 13
1 N :s -0.5475 -0.0586 0.2599 -0.0000 0.0000 -0.1433
2 N :s -2.7139 -0.1659 0.8675 -0.0000 0.0000 -0.4409
3 N :s 0.9522 0.0134 -0.3469 0.0000 -0.0000 0.2684
4 N :s -1.0614 0.0497 -0.0907 0.0000 -0.0000 -0.1043
5 N :pz -0.0163 -3.1232 -0.4672 0.0000 -0.0000 0.5629
6 N :pz 0.0716 4.7302 1.3910 -0.0000 0.0000 -2.3906
7 N :pz 0.0557 0.2497 -0.1017 0.0000 -0.0000 0.2329
8 N :dxx 0.1334 0.0086 -0.1115 -0.0298 0.4103 -0.1907
9 N :dyy 0.1334 0.0086 -0.1115 0.0298 -0.4103 -0.1907
10 N :dzz 0.1404 0.0011 0.0245 0.0000 -0.0000 0.4895
11 N :dxx 0.8537 -0.0715 -0.0993 -0.0033 -0.1976 0.2572
12 N :dyy 0.8537 -0.0715 -0.0993 0.0033 0.1976 0.2572
13 N :dzz 0.7209 0.1092 -0.1591 -0.0000 -0.0000 -0.1754
14 N :fxxz -0.0150 -0.3149 0.1063 -0.3487 -0.0318 0.2609
15 N :fyyz -0.0150 -0.3149 0.1063 0.3487 0.0318 0.2609
16 N :fzzz -0.0015 -0.3131 -0.3209 0.0000 -0.0000 0.3146
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6258 -0.1938 0.1767 -3.0964 -0.3360 -0.0000 0.0993
2 N :px -0.0352 -1.0898 -0.1300 4.7823 0.4349 0.0000 -0.2886
3 N :px 0.0675 0.8995 0.0214 0.3967 0.0424 0.0000 -0.0248
4 N :dxz -0.0039 -0.0030 -0.0043 0.0066 -0.0270 -0.0000 0.8216
5 N :dxz -0.0258 0.0401 0.6272 0.0598 -0.0570 0.0000 -0.3763
6 N :fxxx 0.0021 0.0768 0.0100 -0.3392 0.0910 -0.1442 0.0394
7 N :fxyy 0.0021 0.0768 0.0100 -0.3392 0.0910 0.4326 0.0394
8 N :fxzz 0.0046 0.0733 0.0023 -0.3045 -0.4473 -0.0000 0.0002
Orbital 8
1 N :px -0.8622
2 N :px 4.8800
3 N :px -0.2497
4 N :dxz 0.0218
5 N :dxz 0.0155
6 N :fxxx -0.6818
7 N :fxyy -0.6818
8 N :fxzz -0.7296
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6258 -0.1938 0.1767 -3.0964 -0.3360 -0.0000 0.0993
2 N :py -0.0352 -1.0898 -0.1300 4.7823 0.4349 0.0000 -0.2886
3 N :py 0.0675 0.8995 0.0214 0.3967 0.0424 0.0000 -0.0248
4 N :dyz -0.0039 -0.0030 -0.0043 0.0066 -0.0270 -0.0000 0.8216
5 N :dyz -0.0258 0.0401 0.6272 0.0598 -0.0570 0.0000 -0.3763
6 N :fxxy 0.0021 0.0768 0.0100 -0.3392 0.0910 0.4326 0.0394
7 N :fyyy 0.0021 0.0768 0.0100 -0.3392 0.0910 -0.1442 0.0394
8 N :fyzz 0.0046 0.0733 0.0023 -0.3045 -0.4473 0.0000 0.0002
Orbital 8
1 N :py -0.8622
2 N :py 4.8800
3 N :py -0.2497
4 N :dyz 0.0218
5 N :dyz 0.0155
6 N :fxxy -0.6818
7 N :fyyy -0.6818
8 N :fyzz -0.7296
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0168 0.0596 0.8205
2 N :dxy 0.6924 0.0066 -0.3952
3 N :fxyz -0.0119 0.6973 -0.0635
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7048 -0.0006 0.0094 0.0345 0.1469 0.0000 0.3793
2 N :s -0.0104 0.7290 -0.2450 -0.0657 0.6897 0.0000 1.9945
3 N :s 0.0027 0.0163 -0.0382 -0.4881 0.6111 -0.0000 -1.1033
4 N :s -0.0005 -0.0338 -0.1846 1.9887 -5.1065 -0.0000 3.8485
5 N :pz -0.0030 0.1378 0.7388 -0.3134 -0.0953 -0.0000 0.1138
6 N :pz 0.0030 -0.0070 -0.1136 -0.4411 -0.7556 -0.0000 -0.0612
7 N :pz 0.0013 -0.0108 0.3858 0.6522 2.4141 -0.0000 -1.2878
8 N :dxx 0.0008 0.0021 -0.0077 -0.0574 0.0446 0.0043 -0.1369
9 N :dyy 0.0008 0.0021 -0.0077 -0.0574 0.0446 -0.0043 -0.1369
10 N :dzz 0.0009 0.0002 0.0005 -0.0480 0.0656 -0.0000 -0.1311
11 N :dxx 0.0017 0.0046 -0.0232 -0.3347 0.5089 -0.3681 -1.1091
12 N :dyy 0.0017 0.0046 -0.0232 -0.3347 0.5089 0.3681 -1.1091
13 N :dzz 0.0013 0.0012 -0.0153 -0.4289 0.4560 0.0000 -0.6488
14 N :fxxz -0.0002 0.0003 0.0080 0.0243 0.0445 -0.0048 0.0054
15 N :fyyz -0.0002 0.0003 0.0080 0.0243 0.0445 0.0048 0.0054
16 N :fzzz -0.0001 0.0005 0.0070 0.0331 0.0459 0.0000 0.0155
Orbital 8 9 10 11 12
1 N :s -0.3934 -0.0124 -0.0000 -0.0000 -0.0464
2 N :s -1.6958 -0.2229 -0.0000 -0.0000 -0.2365
3 N :s 0.2089 0.1002 -0.0000 0.0000 0.2387
4 N :s 2.3868 -0.5337 0.0000 -0.0000 -1.2857
5 N :pz -0.9891 2.8360 0.0000 0.0000 0.4045
6 N :pz 1.1913 -4.2701 -0.0000 -0.0000 -0.1378
7 N :pz -1.3735 -0.5061 -0.0000 0.0000 0.4684
8 N :dxx 0.0533 -0.0087 -0.0659 -0.4120 -0.1677
9 N :dyy 0.0533 -0.0087 0.0659 0.4120 -0.1677
10 N :dzz 0.0342 0.0176 -0.0000 0.0000 0.4379
11 N :dxx -0.1009 0.1025 0.0173 0.2257 0.3157
12 N :dyy -0.1009 0.1025 -0.0173 -0.2257 0.3157
13 N :dzz 0.8203 0.5134 -0.0000 -0.0000 -0.0710
14 N :fxxz -0.0800 0.1419 0.3519 -0.0639 0.0965
15 N :fyyz -0.0800 0.1419 -0.3519 0.0639 0.0965
16 N :fzzz -0.0786 0.3033 0.0000 -0.0000 -0.1404
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7009 -0.1653 -0.1397 -3.1900 0.0000 -0.1836 -0.0533
2 N :px -0.0803 -1.1176 0.3309 4.9140 0.0000 -0.1026 0.8600
3 N :px 0.1489 1.2585 -0.3806 0.2085 0.0000 0.0565 -0.2965
4 N :dxz 0.0019 0.0069 -0.0011 0.0058 -0.0000 -0.4473 -0.7328
5 N :dxz 0.0109 0.0092 0.8845 -0.0264 0.0000 0.1604 0.6294
6 N :fxxx 0.0059 0.0751 -0.0251 -0.3213 -0.1445 -0.0457 -0.0659
7 N :fxyy 0.0059 0.0751 -0.0251 -0.3213 0.4334 -0.0457 -0.0659
8 N :fxzz 0.0044 0.0784 -0.0013 -0.3587 0.0000 0.4217 -0.4003
Orbital 8
1 N :px -1.2432
2 N :px 5.5304
3 N :px -0.3023
4 N :dxz 0.1149
5 N :dxz -0.1636
6 N :fxxx -0.7662
7 N :fxyy -0.7662
8 N :fxzz -0.6012
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7009 -0.1653 -0.1397 -3.1900 0.0000 -0.1836 -0.0533
2 N :py -0.0803 -1.1176 0.3309 4.9140 -0.0000 -0.1026 0.8600
3 N :py 0.1489 1.2585 -0.3806 0.2085 -0.0000 0.0565 -0.2965
4 N :dyz 0.0019 0.0069 -0.0011 0.0058 -0.0000 -0.4473 -0.7328
5 N :dyz 0.0109 0.0092 0.8845 -0.0264 0.0000 0.1604 0.6294
6 N :fxxy 0.0059 0.0751 -0.0251 -0.3213 0.4334 -0.0457 -0.0659
7 N :fyyy 0.0059 0.0751 -0.0251 -0.3213 -0.1445 -0.0457 -0.0659
8 N :fyzz 0.0044 0.0784 -0.0013 -0.3587 0.0000 0.4217 -0.4003
Orbital 8
1 N :py -1.2432
2 N :py 5.5304
3 N :py -0.3023
4 N :dyz 0.1149
5 N :dyz -0.1636
6 N :fxxy -0.7662
7 N :fyyy -0.7662
8 N :fyzz -0.6012
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0086 -0.1318 0.8240
2 N :dxy 0.7361 0.0345 -0.4515
3 N :fxyz 0.0097 0.7037 0.1278
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:36:08 2019
Host name : nazare087.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 -15.8183
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.8179
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 : -109.2076571159356178
Iter. 1: Coupled cluster CC2 energy : -109.2017441807042388
Iter. 2: Coupled cluster CC2 energy : -109.2631617222127716
Iter. 3: Coupled cluster CC2 energy : -109.2875823824396235
Iter. 4: Coupled cluster CC2 energy : -109.2888977224377527
Iter. 5: Coupled cluster CC2 energy : -109.2893365911610175
Iter. 6: Coupled cluster CC2 energy : -109.2892490743022620
Iter. 7: Coupled cluster CC2 energy : -109.2892588739476167
Iter. 8: Coupled cluster CC2 energy : -109.2892694958882345
Iter. 9: Coupled cluster CC2 energy : -109.2892664055557930
Iter. 10: Coupled cluster CC2 energy : -109.2892673301648472
Iter. 11: Coupled cluster CC2 energy : -109.2892669783891648
Iter. 12: Coupled cluster CC2 energy : -109.2892669989512910
Iter. 13: Coupled cluster CC2 energy : -109.2892669956837182
CC2 energy converged to within 0.10D-07 is -109.289266995684
Final 2-norm of the CC vector function: 1.04562011D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4784651770
Total MP2 energy: -109.2076571159
Total CC2 energy: -109.2892669957
+--------------------------------------------+
! 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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5529531254 15.0466199451
2 0.6143413481 16.7170784588
3 0.6413334696 17.4515714476
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.736313870294950
@@ 1 2 -108.674925647600602
@@ 1 3 -108.647933526098470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7634 %
Double Excitation Contribution : 24.2366 %
||T1||/||T2|| : 1.7680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.846427 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 3349 | -0.129427 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.136374 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.149404 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.226140 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.149404 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.226140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.174084
Printed all double excitations greater than 0.098461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.1962 %
Double Excitation Contribution : 43.8038 %
||T1||/||T2|| : 1.1327
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 | | 0.506626 |
| 2 2 | 1 1 | 27 | | 0.340102 |
| 3 3 | 1 1 | 34 | | 0.340102 |
| 5 5 | 1 1 | 41 | | -0.211630 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.275108 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.471543 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.275108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.149928
Printed all double excitations greater than 0.132369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4433 %
Double Excitation Contribution : 19.5567 %
||T1||/||T2|| : 2.0281
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 | | -0.841527 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | -0.120121 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | -0.120123 |
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.141657 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.242386 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.101416 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.141650 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.101416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.179380
Printed all double excitations greater than 0.088446
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5085785659 13.8391267579
2 0.6187846536 16.8379869532
3 0.6616724866 18.0050242550
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.780688429774557
@@ 1 2 -108.670482342051969
@@ 1 3 -108.627594509049914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3230 %
Double Excitation Contribution (+/-): 2.2034 % / 4.4737 %
||T1||/||T2|| : 3.7385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.938511 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (+) 3650 | 0.053519 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.078795 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.079156 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.100451 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (+) 3910 | 0.053519 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.078795 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.079156 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.100451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193208
Printed all double excitations greater than 0.051680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7478 %
Double Excitation Contribution (+/-): 2.0388 % / 2.2135 %
||T1||/||T2|| : 4.7452
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 | | -0.924485 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | 0.041928 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | 0.041928 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.054360 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.053026 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.054360 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.053026 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.046013 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.075198 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | 0.056002 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | 0.056002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.195702
Printed all double excitations greater than 0.041242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.8807 %
Double Excitation Contribution (+/-): 28.3591 % / 1.7601 %
||T1||/||T2|| : 1.5232
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 | | -0.300204 |
| 2 2 | 1 1 | 27 | | -0.532979 |
| 3 3 | 1 1 | 34 | | -0.532979 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.518372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.167189
Printed all double excitations greater than 0.109762
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4526363701 12.3168621741
2 0.6740442232 18.3416763314
3 0.7238289394 19.6963873736
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.836630625587205
@@ 2 2 -108.615222772504666
@@ 2 3 -108.565438056236019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.0946 %
Double Excitation Contribution : 29.9054 %
||T1||/||T2|| : 1.5310
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 | | -0.171361 |
| 6 5 | 1 1 | 31 | | -0.805295 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 7 1 2 1 | 15 1 | 2941 | -0.111727 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.301597 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.252127 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | -0.204458 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | -0.155538 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.155473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.167445
Printed all double excitations greater than 0.109372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1781 %
Double Excitation Contribution : 7.8219 %
||T1||/||T2|| : 3.4329
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 | | 0.957996 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.061461 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.125105 |
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | 0.064055 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | 0.087814 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.135074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.192019
Printed all double excitations greater than 0.055935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3538 %
Double Excitation Contribution : 23.6462 %
||T1||/||T2|| : 1.7969
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 | | -0.780287 |
| 6 5 | 1 1 | 31 | | 0.365542 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.275362 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.243417 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.118203 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.122634 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.105753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.174761
Printed all double excitations greater than 0.097255
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4107269658 11.1764492705
2 0.6539650065 17.7952930526
3 0.6998158061 19.0429567769
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.878540029932296
@@ 2 2 -108.635301989150861
@@ 2 3 -108.589451189548839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6374 %
Double Excitation Contribution (+/-): 1.8464 % / 5.5162 %
||T1||/||T2|| : 3.5471
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 | | -0.947668 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | 0.062288 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.098521 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.095045 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.118334 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | (-) 2955 | 0.059524 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.075171 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (+) 2963 | -0.057923 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | 0.085249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.192497
Printed all double excitations greater than 0.054268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3840 %
Double Excitation Contribution (+/-): 0.8343 % / 1.7816 %
||T1||/||T2|| : 6.1014
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 | | 0.969394 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | 0.054188 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.059149 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | 0.038862 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | -0.041357 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | -0.054334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5067 %
Double Excitation Contribution (+/-): 3.3677 % / 10.1256 %
||T1||/||T2|| : 2.5320
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 | | -0.843975 |
| 6 5 | 1 1 | 31 | | 0.298466 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.228794 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.160938 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.161098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.186018
Printed all double excitations greater than 0.073467
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4526371601 12.3168836725
2 0.6740445614 18.3416855341
3 0.7238260722 19.6963093526
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.836629835536641
@@ 3 2 -108.615222434313381
@@ 3 3 -108.565440923454432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.0944 %
Double Excitation Contribution : 29.9056 %
||T1||/||T2|| : 1.5310
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 | | -0.171359 |
| 7 5 | 1 1 | 31 | | -0.805294 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 1 2 1 | 15 1 | 2941 | -0.111725 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.252128 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.301598 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | -0.155474 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | -0.155545 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.204458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.167445
Printed all double excitations greater than 0.109372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1781 %
Double Excitation Contribution : 7.8219 %
||T1||/||T2|| : 3.4329
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 | | 0.957996 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.061460 |
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | 0.064034 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.125105 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.135074 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | 0.087805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.192019
Printed all double excitations greater than 0.055935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3549 %
Double Excitation Contribution : 23.6451 %
||T1||/||T2|| : 1.7970
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 | | 0.780284 |
| 7 5 | 1 1 | 31 | | -0.365556 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.243398 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.275349 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | -0.105752 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | -0.122633 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.118209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.174763
Printed all double excitations greater than 0.097252
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4107291140 11.1765077279
2 0.6539647529 17.7952861512
3 0.6998106031 19.0428151947
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.878537881661430
@@ 3 2 -108.635302242772411
@@ 3 3 -108.589456392599374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6376 %
Double Excitation Contribution (+/-): 1.8465 % / 5.5160 %
||T1||/||T2|| : 3.5472
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 | | 0.947666 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | -0.062289 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.118324 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.098522 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.085249 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.075167 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.059526 |
| 6 6 3 1 | 2 2 1 2 | 16 10 | (+) 5447 | -0.057922 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.095046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.192497
Printed all double excitations greater than 0.054268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3840 %
Double Excitation Contribution (+/-): 0.8343 % / 1.7817 %
||T1||/||T2|| : 6.1013
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 | | 0.969393 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | -0.059148 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | -0.054333 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | 0.038863 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | -0.041358 |
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | -0.054187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197367
Printed all double excitations greater than 0.032348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5065 %
Double Excitation Contribution (+/-): 3.3675 % / 10.1260 %
||T1||/||T2|| : 2.5320
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 | | 0.843960 |
| 7 5 | 1 1 | 31 | | -0.298482 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.161156 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.228780 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.160927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.186018
Printed all double excitations greater than 0.073467
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6523866807 17.7523446233
2 0.6606789733 17.9779893822
3 0.7437468513 20.2383813252
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.636880314935425
@@ 4 2 -108.628588022372085
@@ 4 3 -108.545520144401948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.1604 %
Double Excitation Contribution : 71.8396 %
||T1||/||T2|| : 0.6261
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 | | 0.366288 |
| 3 2 | 1 1 | 7 | | 0.366292 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.439719 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.381757 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.439712 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.381751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.106133
Printed all double excitations greater than 0.169516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.5151 %
Double Excitation Contribution : 72.4849 %
||T1||/||T2|| : 0.6161
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 | | -0.361897 |
| 3 2 | 1 1 | 7 | | 0.361900 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.414362 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.414362 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.414357 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.414357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.104910
Printed all double excitations greater than 0.170276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0150 %
Double Excitation Contribution : 99.9850 %
||T1||/||T2|| : 0.0122
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 | | -0.008658 |
| 3 2 | 5 1 | 11 | | 0.008658 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499969 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499965 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499948 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002449
Printed all double excitations greater than 0.199985
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6596292410 17.9494247129
2 0.6620567479 18.0154805360
3 0.7441764187 20.2500704503
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.629637754686854
@@ 4 2 -108.627210247781335
@@ 4 3 -108.545090576943934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.7132 %
Double Excitation Contribution (+/-): 1.0399 % / 39.2470 %
||T1||/||T2|| : 1.2175
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 | | -0.533321 |
| 3 2 | 1 1 | 7 | | 0.533266 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.347730 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.254722 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.347761 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.254749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.154549
Printed all double excitations greater than 0.126944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.4491 %
Double Excitation Contribution (+/-): 1.0842 % / 36.4667 %
||T1||/||T2|| : 1.2896
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 | | 0.545809 |
| 3 2 | 1 1 | 7 | | 0.545802 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.317068 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.267546 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.317072 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.267550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.158049
Printed all double excitations greater than 0.122558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0163 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9837 %
||T1||/||T2|| : 0.0128
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 | | 0.008006 |
| 3 2 | 5 1 | 11 | | 0.008006 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.460221 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.537055 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.459965 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.536690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002551
Printed all double excitations greater than 0.199984
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3191963912 8.6857756398
2 0.3520587262 9.5800052625
3 0.4163606844 11.3297505543
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.970070604468461
@@ 5 2 -108.937208269505348
@@ 5 3 -108.872906311241437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3662 %
Double Excitation Contribution : 3.6338 %
||T1||/||T2|| : 5.1497
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 | | -0.691047 |
| 7 3 | 1 1 | 37 | | 0.691047 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.039747 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.052569 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | -0.039747 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.052569 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.052923 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.052923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7795 %
Double Excitation Contribution : 5.2205 %
||T1||/||T2|| : 4.2609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.722890 |
| 6 2 | 1 1 | 29 | | -0.450459 |
| 7 3 | 1 1 | 37 | | -0.450459 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.082083 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.080218 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.080218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194709
Printed all double excitations greater than 0.045697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6356 %
Double Excitation Contribution : 7.3644 %
||T1||/||T2|| : 3.5467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.197074 |
| 5 1 | 1 2 | 15 | | 0.932358 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.123047 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.115045 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.115045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192495
Printed all double excitations greater than 0.054275
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1851633893 5.0385521286
2 0.2390783021 6.5056515348
3 0.3180618789 8.6549039883
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.104103606357612
@@ 5 2 -109.050188693582086
@@ 5 3 -108.971205116820485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1746 %
Double Excitation Contribution (+/-): 0.2921 % / 0.5333 %
||T1||/||T2|| : 10.9618
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 | | 0.684636 |
| 7 3 | 1 1 | 37 | | 0.684636 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.020816 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.018911 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.020816 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.018911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1384 %
Double Excitation Contribution (+/-): 0.2221 % / 0.6395 %
||T1||/||T2|| : 10.7267
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 | | 0.698147 |
| 7 3 | 1 1 | 37 | | -0.698147 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.021743 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.021962 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.021743 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.021962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4546 %
Double Excitation Contribution (+/-): 0.5032 % / 1.0422 %
||T1||/||T2|| : 7.9817
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 | | 0.959751 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043133 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043133 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.035774 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.035774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024863
*******************************************************************************
--------------------------
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 0.2717963856 7.3959558755
2 0.4056443996 11.0381456094
3 0.6158761951 16.7588437716
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.017470610082455
@@ 6 2 -108.883622596109404
@@ 6 3 -108.673390800549925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1147 %
Double Excitation Contribution : 6.8853 %
||T1||/||T2|| : 3.6775
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 | | 0.949317 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.095316 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.131121 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.055431 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.109292 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.058773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.192992
Printed all double excitations greater than 0.052480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6258 %
Double Excitation Contribution : 3.3742 %
||T1||/||T2|| : 5.3513
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 | | 0.972667 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.038496 |
| 7 2 3 1 | 1 3 1 2 | 37 10 | 550 | 0.040266 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.043505 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | 1386 | 0.041876 |
| 1 1 5 2 | 12 5 1 1 | 56 19 | 1082 | 0.047894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196597
Printed all double excitations greater than 0.036738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6495 %
Double Excitation Contribution : 22.3505 %
||T1||/||T2|| : 1.8639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.804298 |
| 6 1 | 1 2 | 9 | | 0.285823 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | -0.136607 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.311363 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.223688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.176238
Printed all double excitations greater than 0.094553
*******************************************************************************
--------------------------
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 0.2366746369 6.4402444770
2 0.3627972776 9.8722161120
3 0.6074202800 16.5287466159
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.052592358799970
@@ 6 2 -108.926469718052388
@@ 6 3 -108.681846715687485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1036 %
Double Excitation Contribution (+/-): 0.5844 % / 1.3119 %
||T1||/||T2|| : 7.1925
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 | | 0.969648 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.036323 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.036078 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.040914 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052592 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.033611 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.041218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198095
Printed all double excitations greater than 0.027542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0112 %
Double Excitation Contribution (+/-): 0.2408 % / 0.7481 %
||T1||/||T2|| : 10.0065
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 | | 0.977709 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | 0.020584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7381 %
Double Excitation Contribution (+/-): 1.0529 % / 4.2090 %
||T1||/||T2|| : 4.2432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.921497 |
| 6 1 | 1 2 | 9 | | 0.245186 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.081089 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.074510 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.123638 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.072300 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.046748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194667
Printed all double excitations greater than 0.045878
*******************************************************************************
--------------------------
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 0.2717963856 7.3959558755
2 0.4056443996 11.0381456094
3 0.6158761951 16.7588437716
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.017470610082455
@@ 7 2 -108.883622596109404
@@ 7 3 -108.673390800549925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1147 %
Double Excitation Contribution : 6.8853 %
||T1||/||T2|| : 3.6775
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 | | 0.949317 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.095316 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.109292 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.058773 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.131121 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.055431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.192992
Printed all double excitations greater than 0.052480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6258 %
Double Excitation Contribution : 3.3742 %
||T1||/||T2|| : 5.3513
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 | | 0.972667 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.038496 |
| 7 3 3 1 | 4 3 1 2 | 40 10 | 553 | 0.040266 |
| 5 1 1 3 | 2 3 1 1 | 2 20 | 1085 | 0.041876 |
| 5 1 1 3 | 7 8 2 1 | 21 25 | 1389 | 0.047894 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.043505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196597
Printed all double excitations greater than 0.036738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6495 %
Double Excitation Contribution : 22.3505 %
||T1||/||T2|| : 1.8639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.804298 |
| 7 1 | 1 2 | 9 | | 0.285823 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | -0.136607 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.223688 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.311363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.176238
Printed all double excitations greater than 0.094553
*******************************************************************************
--------------------------
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 0.2366746369 6.4402444770
2 0.3627972776 9.8722161120
3 0.6074202800 16.5287466159
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.052592358799970
@@ 7 2 -108.926469718052402
@@ 7 3 -108.681846715687485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1036 %
Double Excitation Contribution (+/-): 0.5844 % / 1.3119 %
||T1||/||T2|| : 7.1925
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 | | 0.969648 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.036323 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.036078 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.041218 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052592 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.033611 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.040914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198095
Printed all double excitations greater than 0.027542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0112 %
Double Excitation Contribution (+/-): 0.2408 % / 0.7481 %
||T1||/||T2|| : 10.0065
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 | | 0.977709 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | 0.020584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7381 %
Double Excitation Contribution (+/-): 1.0529 % / 4.2090 %
||T1||/||T2|| : 4.2432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.921497 |
| 7 1 | 1 2 | 9 | | 0.245186 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.081089 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.072300 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.123638 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.074510 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.046748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194667
Printed all double excitations greater than 0.045878
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2854136193 7.7664996536
2 0.3191966068 8.6857815068
3 0.8750110313 23.8102613620
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.003853376379865
@@ 8 2 -108.970070388859639
@@ 8 3 -108.414255964334174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0236 %
Double Excitation Contribution : 2.9764 %
||T1||/||T2|| : 5.7094
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 | | 0.692492 |
| 7 2 | 1 1 | 7 | | -0.692489 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.047146 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.043158 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.043163 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.047142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3664 %
Double Excitation Contribution : 3.6336 %
||T1||/||T2|| : 5.1498
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 | | 0.691048 |
| 7 2 | 1 1 | 7 | | 0.691048 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.042525 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.049784 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.049788 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.042519 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.052918 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.052919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1033 %
Double Excitation Contribution : 12.8967 %
||T1||/||T2|| : 2.5988
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 | | 0.655218 |
| 7 2 | 2 1 | 8 | | 0.655156 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.123163 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.142706 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.142690 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.123186 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.071835 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.071828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.186658
Printed all double excitations greater than 0.071824
*******************************************************************************
--------------------------
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. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2390761279 6.5055923725
2 0.2811553734 7.6506268882
3 0.8733491574 23.7650394705
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.050190867755234
@@ 8 2 -109.008111622288567
@@ 8 3 -108.415917838320311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1383 %
Double Excitation Contribution (+/-): 0.2221 % / 0.6396 %
||T1||/||T2|| : 10.7261
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 | | 0.698150 |
| 7 2 | 1 1 | 7 | | 0.698145 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.020115 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.023594 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.023596 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.020114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199136
Printed all double excitations greater than 0.018566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8699 %
Double Excitation Contribution (+/-): 0.2630 % / 0.8671 %
||T1||/||T2|| : 9.3535
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 | | 0.698913 |
| 7 2 | 1 1 | 7 | | -0.698897 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.027362 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.027366 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.026145 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.026145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3787 %
Double Excitation Contribution (+/-): 0.7934 % / 2.8279 %
||T1||/||T2|| : 5.1589
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 | | 0.687123 |
| 7 2 | 2 1 | 8 | | 0.687126 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.056373 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.066394 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.066393 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.056376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196345
Printed all double excitations greater than 0.038060
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 : -109.2892669956837182
Iter. 1: Coupled cluster CCSD energy : -108.7012115950142572
Iter. 2: Coupled cluster CCSD energy : -108.9869574084821409
Iter. 3: Coupled cluster CCSD energy : -108.9919696730357401
Iter. 4: Coupled cluster CCSD energy : -109.0045127543848338
Iter. 5: Coupled cluster CCSD energy : -109.0143159036580300
Iter. 6: Coupled cluster CCSD energy : -109.0191918557706003
Iter. 7: Coupled cluster CCSD energy : -109.0203417114675517
Iter. 8: Coupled cluster CCSD energy : -109.0208732238036475
Iter. 9: Coupled cluster CCSD energy : -109.0210157450664923
Iter. 10: Coupled cluster CCSD energy : -109.0209207123714208
Iter. 11: Coupled cluster CCSD energy : -109.0209525945092395
Iter. 12: Coupled cluster CCSD energy : -109.0209530568023268
Iter. 13: Coupled cluster CCSD energy : -109.0209533962026143
Iter. 14: Coupled cluster CCSD energy : -109.0209532923627620
Iter. 15: Coupled cluster CCSD energy : -109.0209540544630187
Iter. 16: Coupled cluster CCSD energy : -109.0209543462875956
Iter. 17: Coupled cluster CCSD energy : -109.0209546684285442
Iter. 18: Coupled cluster CCSD energy : -109.0209544452136754
Iter. 19: Coupled cluster CCSD energy : -109.0209546186105598
Iter. 20: Coupled cluster CCSD energy : -109.0209546564789207
Iter. 21: Coupled cluster CCSD energy : -109.0209546675653627
Iter. 22: Coupled cluster CCSD energy : -109.0209546695381562
CCSD energy converged to within 0.10D-07 is -109.020954669538
Final 2-norm of the CC vector function: 7.16736968D-09
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4784651770
Total RSTAR energy: -109.2892669957
Total CCSD energy: -109.0209546695
+--------------------------------------------+
! 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 0.1914082329 5.2084829674
2 0.3563277732 9.6961719425
3 0.3828265818 10.4172412031
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.829546436602556
@@ 1 2 -108.664626896291253
@@ 1 3 -108.638128087738068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9172 %
Double Excitation Contribution : 99.0828 %
||T1||/||T2|| : 0.0962
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 | | -0.062247 |
| 2 2 | 2 1 | 28 | | 0.019470 |
| 3 3 | 1 1 | 34 | | -0.062248 |
| 3 3 | 2 1 | 35 | | 0.019470 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403376 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.219706 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.403379 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.705130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.019154
Printed all double excitations greater than 0.199081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7429 %
Double Excitation Contribution : 99.2571 %
||T1||/||T2|| : 0.0865
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 | | 0.055044 |
| 2 2 | 2 1 | 28 | | -0.020548 |
| 3 3 | 1 1 | 34 | | 0.055020 |
| 3 3 | 2 1 | 35 | | -0.020541 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.286599 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.213354 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.286487 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.537717 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.288663 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.537733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.017238
Printed all double excitations greater than 0.199256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3648 %
Double Excitation Contribution : 97.6352 %
||T1||/||T2|| : 0.1556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 2 | 17 | | 0.032789 |
| 5 5 | 1 1 | 41 | | 0.142782 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.325193 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.325198 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | 0.567524 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | 0.567525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.030756
Printed all double excitations greater than 0.197621
--------------------------
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 0.3347937720 9.1102019597
2 0.3887364379 10.5780565695
3 0.5061121526 13.7720122371
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.686160897585935
@@ 1 2 -108.632218231588368
@@ 1 3 -108.514842516960215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0907 %
Double Excitation Contribution (+/-): 0.1398 % / 96.7696 %
||T1||/||T2|| : 0.1786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.166416 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.678556 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.678556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.035161
Printed all double excitations greater than 0.196885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3213 %
Double Excitation Contribution (+/-): 64.5822 % / 30.0965 %
||T1||/||T2|| : 0.2371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.217470 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.289967 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.378328 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.289967 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.378328 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.681634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.046136
Printed all double excitations greater than 0.194606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5468 %
Double Excitation Contribution (+/-): 0.9882 % / 4.4649 %
||T1||/||T2|| : 4.1639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.943916 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.079825 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.064043 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.079825 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.064043 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.078157 |
| 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | -0.078553 |
| 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | -0.078553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.194470
Printed all double excitations greater than 0.046704
*******************************************************************************
--------------------------
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 0.3070618694 8.3555785035
2 0.3390426650 9.2258202196
3 0.3935773086 10.7097833606
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.713892800173099
@@ 2 2 -108.681912004583680
@@ 2 3 -108.627377360939363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7099 %
Double Excitation Contribution : 90.2901 %
||T1||/||T2|| : 0.3279
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 | | -0.095551 |
| 6 5 | 1 1 | 31 | | -0.290732 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.712793 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.201234 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.531874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.062321
Printed all double excitations greater than 0.190042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0228 %
Double Excitation Contribution : 99.9772 %
||T1||/||T2|| : 0.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.004926 |
| 1 2 | 8 1 | 22 | | 0.006877 |
| 2 1 | 5 2 | 12 | | 0.009212 |
| 4 3 | 1 1 | 28 | | 0.004928 |
| 4 3 | 2 1 | 29 | | 0.006877 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.462932 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.462954 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.462951 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.462953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.003021
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8938 %
Double Excitation Contribution : 97.1062 %
||T1||/||T2|| : 0.1726
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 | | 0.043425 |
| 6 5 | 1 1 | 31 | | 0.157957 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.386446 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.810592 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.266879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.034022
Printed all double excitations greater than 0.197085
*******************************************************************************
--------------------------
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 0.2557639922 6.9596922600
2 0.3246658445 8.8346070345
3 0.3523291028 9.5873625848
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.765190677296545
@@ 2 2 -108.696288825040185
@@ 2 3 -108.668625566732999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5027 %
Double Excitation Contribution (+/-): 2.8990 % / 95.5984 %
||T1||/||T2|| : 0.1235
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 | | 0.112795 |
| 2 1 | 2 2 | 9 | | -0.032335 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.625050 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.218781 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.644353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.024517
Printed all double excitations greater than 0.198492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4017 %
Double Excitation Contribution (+/-): 26.1789 % / 47.4194 %
||T1||/||T2|| : 0.5989
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 | | 0.502033 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.259529 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.502100 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.508951 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.300065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.102765
Printed all double excitations greater than 0.171579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7631 %
Double Excitation Contribution (+/-): 6.9942 % / 89.2427 %
||T1||/||T2|| : 0.1977
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 | | -0.043652 |
| 6 5 | 1 1 | 31 | | -0.184484 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.201742 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.219362 |
| 5 5 2 1 | 5 10 1 2 | 21 24 | (-) 3867 | 0.588002 |
| 5 5 2 1 | 13 10 1 2 | 29 24 | (+) 3875 | 0.206650 |
| 7 7 2 1 | 4 3 1 2 | 10 11 | (-) 5466 | -0.552761 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.226509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.038797
Printed all double excitations greater than 0.196201
*******************************************************************************
--------------------------
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 0.3070617418 8.3555750331
2 0.3390426576 9.2258200198
3 0.3935772743 10.7097824260
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.713892927708699
@@ 3 2 -108.681912011926570
@@ 3 3 -108.627377395287070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7099 %
Double Excitation Contribution : 90.2901 %
||T1||/||T2|| : 0.3279
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 | | -0.095551 |
| 7 5 | 1 1 | 31 | | -0.290732 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.201234 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.712793 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.531875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.062321
Printed all double excitations greater than 0.190042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0228 %
Double Excitation Contribution : 99.9772 %
||T1||/||T2|| : 0.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | 0.004928 |
| 1 3 | 8 1 | 25 | | 0.006877 |
| 3 1 | 5 2 | 12 | | -0.009212 |
| 4 2 | 1 1 | 15 | | -0.004926 |
| 4 2 | 2 1 | 16 | | -0.006877 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.462939 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.462962 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.462941 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.462946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.003021
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8939 %
Double Excitation Contribution : 97.1061 %
||T1||/||T2|| : 0.1726
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 | | 0.043425 |
| 7 5 | 1 1 | 31 | | 0.157960 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.386446 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.266878 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.810591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.034023
Printed all double excitations greater than 0.197085
*******************************************************************************
--------------------------
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 0.2557639970 6.9596923883
2 0.3246658467 8.8346070943
3 0.3302985884 8.9878817930
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.765190672580587
@@ 3 2 -108.696288822841737
@@ 3 3 -108.690656081137007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5027 %
Double Excitation Contribution (+/-): 2.8990 % / 95.5984 %
||T1||/||T2|| : 0.1235
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 | | -0.112795 |
| 3 1 | 2 2 | 9 | | 0.032336 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.625050 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.218781 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.644353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.024517
Printed all double excitations greater than 0.198492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4017 %
Double Excitation Contribution (+/-): 26.1789 % / 47.4194 %
||T1||/||T2|| : 0.5989
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 | | -0.502033 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.508944 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.259536 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.502100 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.300072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.102765
Printed all double excitations greater than 0.171579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1813 %
Double Excitation Contribution (+/-): 0.1350 % / 99.6837 %
||T1||/||T2|| : 0.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.024721 |
| 1 3 | 8 1 | 25 | | -0.009397 |
| 3 1 | 5 2 | 12 | | -0.018822 |
| 4 2 | 1 1 | 15 | | 0.024720 |
| 4 2 | 2 1 | 16 | | 0.009397 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.479786 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.479785 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.479788 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.479783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.008516
Printed all double excitations greater than 0.199819
*******************************************************************************
--------------------------
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 0.2600129814 7.0753131377
2 0.3202365260 8.7140791461
3 0.3374162486 9.1815631792
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.760941688092672
@@ 4 2 -108.700718143573653
@@ 4 3 -108.683538420944927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0187 %
Double Excitation Contribution : 99.9813 %
||T1||/||T2|| : 0.0137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009674 |
| 3 2 | 5 1 | 11 | | 0.009674 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.494140 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.494140 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.494140 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.494140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.002736
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2107 %
Double Excitation Contribution : 97.7893 %
||T1||/||T2|| : 0.1504
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 | | 0.099707 |
| 3 2 | 1 1 | 7 | | 0.099707 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.224966 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.461766 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.445209 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.461766 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.445209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.029737
Printed all double excitations greater than 0.197777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0264 %
Double Excitation Contribution : 99.9736 %
||T1||/||T2|| : 0.0163
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 | | 0.009874 |
| 2 3 | 5 1 | 18 | | 0.004962 |
| 3 2 | 1 1 | 7 | | 0.009874 |
| 3 2 | 5 1 | 11 | | 0.004962 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.482167 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.506255 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.482167 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.506255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.003251
Printed all double excitations greater than 0.199974
*******************************************************************************
--------------------------
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 0.1928101410 5.2466308260
2 0.2549647529 6.9379438515
3 0.3507013559 9.5430693390
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.828144528551505
@@ 4 2 -108.765989916625145
@@ 4 3 -108.670253313613657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1629 %
Double Excitation Contribution (+/-): 0.0639 % / 99.7733 %
||T1||/||T2|| : 0.0404
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 | | 0.025743 |
| 2 3 | 5 1 | 18 | | 0.009357 |
| 3 2 | 1 1 | 7 | | 0.025743 |
| 3 2 | 5 1 | 11 | | 0.009357 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.486577 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.485706 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.486577 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.485706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.008071
Printed all double excitations greater than 0.199837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5317 %
Double Excitation Contribution (+/-): 0.1420 % / 99.3263 %
||T1||/||T2|| : 0.0731
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 | | 0.050211 |
| 3 2 | 1 1 | 7 | | -0.050211 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.489936 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.483145 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.489936 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.483145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.014583
Printed all double excitations greater than 0.199468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5156 %
Double Excitation Contribution (+/-): 11.0118 % / 84.4726 %
||T1||/||T2|| : 0.2175
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 | | -0.142085 |
| 2 3 | 2 1 | 15 | | 0.044838 |
| 3 2 | 1 1 | 7 | | 0.142086 |
| 3 2 | 2 1 | 8 | | -0.044838 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.278412 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.401209 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | -0.221765 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.201123 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.404789 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.401209 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | 0.221763 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.201124 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.404789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.042500
Printed all double excitations greater than 0.195432
*******************************************************************************
--------------------------
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 0.1798914709 4.8950959297
2 0.2441689237 6.6441743960
3 0.5514963530 15.0069791532
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.841063198675428
@@ 5 2 -108.776785745800183
@@ 5 3 -108.469458316491071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0568 %
Double Excitation Contribution : 5.9432 %
||T1||/||T2|| : 3.9782
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 | | -0.681102 |
| 7 3 | 1 1 | 37 | | 0.681102 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.108541 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.108541 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.064892 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.064892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.193966
Printed all double excitations greater than 0.048757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4533 %
Double Excitation Contribution : 5.5467 %
||T1||/||T2|| : 4.1266
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 | | 0.742321 |
| 6 2 | 1 1 | 29 | | -0.432584 |
| 7 3 | 1 1 | 37 | | -0.432584 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.079258 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.064854 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.064854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194374
Printed all double excitations greater than 0.047103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0810 %
Double Excitation Contribution : 11.9190 %
||T1||/||T2|| : 2.7184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.371534 |
| 5 1 | 1 2 | 15 | | 0.548631 |
| 5 1 | 2 2 | 16 | | 0.319706 |
| 6 2 | 1 1 | 29 | | 0.377010 |
| 7 3 | 1 1 | 37 | | 0.377010 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.146956 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.104498 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.104498 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.134832 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.134832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.187703
Printed all double excitations greater than 0.069048
*******************************************************************************
--------------------------
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 -0.0103869943 -0.2826444921
2 0.0861205377 2.3434590390
3 0.2074460645 5.6448945626
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.031341663817486
@@ 5 2 -108.934834131864719
@@ 5 3 -108.813508605087492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -0.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4589 %
Double Excitation Contribution (+/-): 0.1471 % / 0.3940 %
||T1||/||T2|| : 13.5581
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 | | 0.686989 |
| 7 3 | 1 1 | 37 | | 0.686989 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004413 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005013 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004413 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005013 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009918 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005894 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005028 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009918 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005894 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005028 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.004922 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003905 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003582 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003222 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006364 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005010 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003948 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003641 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.004107 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.006078 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | 0.004107 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003905 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005010 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003948 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003641 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003489 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003904 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003226 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.007293 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.004922 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004768 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008557 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003724 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.006078 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003582 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006364 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003222 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004570 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004570 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008616 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003284 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003155 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003609 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003609 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006238 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011679 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.006956 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004189 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011679 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004189 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003418 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003076 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003080 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003406 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.008077 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004869 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005886 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004715 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004402 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012089 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.010902 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012089 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007871 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004402 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004650 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008616 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011679 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003406 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003609 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006238 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004189 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003284 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003155 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011679 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006956 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004189 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003076 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003080 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003418 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003609 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012089 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.008077 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005886 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004869 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007871 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004402 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010902 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012089 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004715 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004402 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004650 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007293 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004768 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008557 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003724 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003489 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003904 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.002942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2953 %
Double Excitation Contribution (+/-): 0.0802 % / 0.6246 %
||T1||/||T2|| : 11.8699
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 | | 0.698628 |
| 7 3 | 1 1 | 37 | | -0.698628 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.025210 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.025210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0963 %
Double Excitation Contribution (+/-): 0.1253 % / 0.7784 %
||T1||/||T2|| : 10.4718
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 | | 0.960544 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.026490 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.026490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019012
*******************************************************************************
--------------------------
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 0.1709337405 4.6513436877
2 0.2692666035 7.3271170019
3 0.5228769753 14.2282062699
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.850020929019436
@@ 6 2 -108.751688066068454
@@ 6 3 -108.498077694222076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4103 %
Double Excitation Contribution : 5.5897 %
||T1||/||T2|| : 4.1098
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 | | 0.962437 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066276 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.105179 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.056285 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.056853 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | 2625 | 0.050605 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.047555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194330
Printed all double excitations greater than 0.047285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5244 %
Double Excitation Contribution : 4.4756 %
||T1||/||T2|| : 4.6199
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 | | 0.964671 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.046336 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.047453 |
| 1 1 5 2 | 12 5 1 1 | 56 19 | 1082 | 0.043142 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.062247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195473
Printed all double excitations greater than 0.042311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.5581 %
Double Excitation Contribution : 45.4419 %
||T1||/||T2|| : 1.0957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.714475 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.491028 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.183251 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.136000 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.311983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.147727
Printed all double excitations greater than 0.134821
*******************************************************************************
--------------------------
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 0.1220480868 3.3210973809
2 0.2196020861 5.9756767379
3 0.5418925418 14.7456461543
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.898906582778793
@@ 6 2 -108.801352583448420
@@ 6 3 -108.479062127780566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9036 %
Double Excitation Contribution (+/-): 0.1153 % / 0.9811 %
||T1||/||T2|| : 9.4978
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 | | 0.973278 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.023749 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.032612 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.031987 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.021582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0169 %
Double Excitation Contribution (+/-): 0.1008 % / 0.8823 %
||T1||/||T2|| : 10.0361
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 | | 0.969845 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023422 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.022750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6512 %
Double Excitation Contribution (+/-): 0.1164 % / 9.2324 %
||T1||/||T2|| : 3.1139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.933876 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.077790 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.133581 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.084733 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.196544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.190422
Printed all double excitations greater than 0.061151
*******************************************************************************
--------------------------
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 0.1709337405 4.6513436877
2 0.2692666035 7.3271170019
3 0.5228769753 14.2282062699
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.850020929019436
@@ 7 2 -108.751688066068439
@@ 7 3 -108.498077694222076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4103 %
Double Excitation Contribution : 5.5897 %
||T1||/||T2|| : 4.1098
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 | | 0.962437 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.066276 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.056285 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.056853 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.105179 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | 3552 | 0.050605 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.047555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.194330
Printed all double excitations greater than 0.047285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5244 %
Double Excitation Contribution : 4.4756 %
||T1||/||T2|| : 4.6199
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 | | 0.964671 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.046336 |
| 5 1 1 3 | 7 8 2 1 | 21 25 | 1389 | 0.043142 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.047453 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.062247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195473
Printed all double excitations greater than 0.042311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.5581 %
Double Excitation Contribution : 45.4419 %
||T1||/||T2|| : 1.0957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.714475 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.183251 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.491028 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.136000 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.311983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.147727
Printed all double excitations greater than 0.134821
*******************************************************************************
--------------------------
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 0.1220480868 3.3210973809
2 0.2196020861 5.9756767379
3 0.5418925418 14.7456461543
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.898906582778793
@@ 7 2 -108.801352583448420
@@ 7 3 -108.479062127780566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9036 %
Double Excitation Contribution (+/-): 0.1153 % / 0.9811 %
||T1||/||T2|| : 9.4978
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 | | 0.973278 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.032612 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.031987 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.023749 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.021582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0169 %
Double Excitation Contribution (+/-): 0.1008 % / 0.8823 %
||T1||/||T2|| : 10.0361
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 | | 0.969845 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.023422 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.022750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6512 %
Double Excitation Contribution (+/-): 0.1164 % / 9.2324 %
||T1||/||T2|| : 3.1139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.933876 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.077790 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.133581 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.084733 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.196544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.190422
Printed all double excitations greater than 0.061151
*******************************************************************************
--------------------------
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 0.1559017439 4.2423022530
2 0.1798914743 4.8950960233
3 0.7856978004 21.3799247192
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.865052925612105
@@ 8 2 -108.841063195238675
@@ 8 3 -108.235256869154284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9463 %
Double Excitation Contribution : 4.0537 %
||T1||/||T2|| : 4.8651
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 | | 0.687694 |
| 7 2 | 1 1 | 7 | | -0.687694 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.052687 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.044196 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.044196 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.052687 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.044700 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.044700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195904
Printed all double excitations greater than 0.040267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0568 %
Double Excitation Contribution : 5.9432 %
||T1||/||T2|| : 3.9782
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 | | 0.681103 |
| 7 2 | 1 1 | 7 | | 0.681102 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.055003 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.059328 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.059328 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.055003 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.064892 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.064892 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.059071 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.059071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.193966
Printed all double excitations greater than 0.048757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.1610 %
Double Excitation Contribution : 28.8390 %
||T1||/||T2|| : 1.5708
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 | | 0.590488 |
| 7 2 | 2 1 | 8 | | 0.590484 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.218073 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.137287 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.137286 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.218074 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.199937 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.199938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.168714
Printed all double excitations greater than 0.107404
*******************************************************************************
--------------------------
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 0.0861205609 2.3434596699
2 0.1294182339 3.5216492873
3 0.7167385209 19.5034472697
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.934834108679340
@@ 8 2 -108.891536435605758
@@ 8 3 -108.304216148658114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2953 %
Double Excitation Contribution (+/-): 0.0802 % / 0.6246 %
||T1||/||T2|| : 11.8699
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 | | 0.698628 |
| 7 2 | 1 1 | 7 | | 0.698628 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.018310 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.018310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8473 %
Double Excitation Contribution (+/-): 0.0934 % / 1.0593 %
||T1||/||T2|| : 9.2603
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 | | 0.698207 |
| 7 2 | 1 1 | 7 | | -0.698207 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.025008 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.025008 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.031602 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.031602 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.023326 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.023326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0563 %
Double Excitation Contribution (+/-): 0.9450 % / 94.9987 %
||T1||/||T2|| : 0.2056
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 | | 0.042356 |
| 6 3 | 2 1 | 16 | | -0.071061 |
| 7 2 | 2 1 | 8 | | -0.071061 |
| 8 1 | 1 2 | 4 | | -0.163694 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.657014 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.657015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.040281
Printed all double excitations greater than 0.195902
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 : -109.0209546695381562
Iter. 1: Coupled cluster CC3 energy : -109.1274645891489570
Iter. 2: Coupled cluster CC3 energy : -109.0853612950292728
Iter. 3: Coupled cluster CC3 energy : -109.0884088785104638
Iter. 4: Coupled cluster CC3 energy : -109.0920467521203392
Iter. 5: Coupled cluster CC3 energy : -109.0941684155181264
Iter. 6: Coupled cluster CC3 energy : -109.0962720539421440
Iter. 7: Coupled cluster CC3 energy : -109.0976266773974999
Iter. 8: Coupled cluster CC3 energy : -109.0977736218325589
Iter. 9: Coupled cluster CC3 energy : -109.0977955080395958
Iter. 10: Coupled cluster CC3 energy : -109.0977844988028806
Iter. 11: Coupled cluster CC3 energy : -109.0977955421106600
Iter. 12: Coupled cluster CC3 energy : -109.0978002144905332
Iter. 13: Coupled cluster CC3 energy : -109.0978063799575466
Iter. 14: Coupled cluster CC3 energy : -109.0978093254276473
Iter. 15: Coupled cluster CC3 energy : -109.0978105163879093
Iter. 16: Coupled cluster CC3 energy : -109.0978109193697634
Iter. 17: Coupled cluster CC3 energy : -109.0978109757741379
Iter. 18: Coupled cluster CC3 energy : -109.0978109291577027
Iter. 19: Coupled cluster CC3 energy : -109.0978109513708176
Iter. 20: Coupled cluster CC3 energy : -109.0978109508037903
CC3 energy converged to within 0.10D-07 is -109.097810950804
Final 2-norm of the CC vector function: 1.97326477D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4784651770
Total RSTAR energy: -109.0209546695
Total CC3 energy: -109.0978109508
+--------------------------------------------+
! 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= 0.382827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1348173176 3.6685658280
2 0.2166835247 5.8962586437
3 0.2631397870 7.1603978437
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.962993633181568
@@ 1 2 -108.881127426064211
@@ 1 3 -108.834671163851908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6579 %
Double Excitation Contribution : 99.3421 %
||T1||/||T2|| : 0.0814
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 | | -0.051902 |
| 2 2 | 2 1 | 28 | | 0.017441 |
| 3 3 | 1 1 | 34 | | -0.051900 |
| 3 3 | 2 1 | 35 | | 0.017440 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402463 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.243734 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402465 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | -0.223164 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | -0.223166 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.665820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.016222
Printed all double excitations greater than 0.199341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0239 %
Double Excitation Contribution : 99.9761 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | -0.010925 |
| 3 3 | 5 1 | 38 | | -0.010925 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283925 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.567851 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283924 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283932 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.567852 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.003090
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4359 %
Double Excitation Contribution : 98.5641 %
||T1||/||T2|| : 0.1207
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 | | 0.078696 |
| 2 2 | 2 1 | 28 | | -0.026204 |
| 3 3 | 1 1 | 34 | | -0.078697 |
| 3 3 | 2 1 | 35 | | 0.026203 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.221333 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.221333 |
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.559577 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.559579 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.204452 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.204454 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.242497 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.242490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.023966
Printed all double excitations greater than 0.198559
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= 0.263140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139364 3.792300
2 0.220848 6.009574
3 0.268368 7.302663
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= 0.268368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139187 3.787477
2 0.220674 6.004843
3 0.268155 7.296858
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= 0.268155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139195 3.787694
2 0.220681 6.005037
3 0.268163 7.297087
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.829647917514237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6862 %
Double Excitation Contribution : 99.3138 %
||T1||/||T2|| : 0.0831
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 | | -0.053323 |
| 2 2 | 2 1 | 28 | | 0.017724 |
| 3 3 | 1 1 | 34 | | -0.053323 |
| 3 3 | 2 1 | 35 | | 0.017724 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402925 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.243314 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402925 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | -0.222191 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | -0.222191 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.666007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.016567
Printed all double excitations greater than 0.199313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0239 %
Double Excitation Contribution : 99.9761 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | -0.010938 |
| 3 3 | 5 1 | 38 | | -0.010938 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283928 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.567855 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283928 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283928 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.567855 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.003094
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6139 %
Double Excitation Contribution : 98.3861 %
||T1||/||T2|| : 0.1281
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 | | 0.083774 |
| 2 2 | 2 1 | 28 | | -0.027283 |
| 3 3 | 1 1 | 34 | | -0.083774 |
| 3 3 | 2 1 | 35 | | 0.027283 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.223856 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.223856 |
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.566668 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.566667 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.200443 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | 0.200442 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.224444 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.224445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.025408
Printed all double excitations greater than 0.198380
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= 0.220681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140872 3.833336
2 0.222231 6.047204
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= 0.222231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140817 3.831819
2 0.222181 6.045846
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.875630182921171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6972 %
Double Excitation Contribution : 99.3028 %
||T1||/||T2|| : 0.0838
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 | | -0.053850 |
| 2 2 | 2 1 | 28 | | 0.017840 |
| 3 3 | 1 1 | 34 | | -0.053850 |
| 3 3 | 2 1 | 35 | | 0.017840 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403080 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.243162 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.403080 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | -0.221862 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | -0.221862 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.666064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.016700
Printed all double excitations greater than 0.199302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | -0.010944 |
| 3 3 | 5 1 | 38 | | -0.010944 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.283929 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.567857 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.283929 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.283928 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | 0.567856 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | 0.283928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.003095
Printed all double excitations greater than 0.199976
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143581 3.907038
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143507 3.905034
Converged root to diff. 0.000074 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.954303573799834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7144 %
Double Excitation Contribution : 99.2856 %
||T1||/||T2|| : 0.0848
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 | | -0.054657 |
| 2 2 | 2 1 | 28 | | 0.018010 |
| 3 3 | 1 1 | 34 | | -0.054657 |
| 3 3 | 2 1 | 35 | | 0.018010 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.403381 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.242916 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.403381 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | 5041 | -0.221299 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | 5915 | -0.221299 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.666120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.016905
Printed all double excitations greater than 0.199284
--------------------------
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= 0.506112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2463584763 6.7037551511
2 0.3189716265 8.6796594821
3 0.4844921962 13.1837032981
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.851452474535108
@@ 1 2 -108.778839324254903
@@ 1 3 -108.613318754581030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5410 %
Double Excitation Contribution (+/-): 0.2346 % / 97.2244 %
||T1||/||T2|| : 0.1615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.149686 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.680830 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.680830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.031881
Printed all double excitations greater than 0.197443
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0339 %
Double Excitation Contribution (+/-): 57.4184 % / 38.5478 %
||T1||/||T2|| : 0.2050
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 | | -0.045917 |
| 3 3 | 1 1 | 34 | | -0.045917 |
| 5 5 | 1 1 | 41 | | 0.178086 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.319311 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.427465 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.319311 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.427465 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.593744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.040169
Printed all double excitations greater than 0.195925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8147 %
Double Excitation Contribution (+/-): 10.8578 % / 16.3276 %
||T1||/||T2|| : 1.6366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.808210 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.134598 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.125950 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.215584 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.134598 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.125950 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.215584 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.252117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.170663
Printed all double excitations greater than 0.104279
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= 0.484492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135801 3.695336
2 0.247439 6.733170
3 0.320274 8.715109
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= 0.320274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142480 3.877083
2 0.254942 6.937324
3 0.329253 8.959439
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= 0.329253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142139 3.867803
2 0.254560 6.926935
3 0.328800 8.947105
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= 0.328800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142157 3.868276
2 0.254579 6.927456
3 0.328822 8.947704
Converged root to diff. -0.000022 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.768988881112250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1871 %
Double Excitation Contribution (+/-): 0.0599 % / 99.7530 %
||T1||/||T2|| : 0.0433
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 | | 0.028238 |
| 2 2 | 5 1 | 31 | | -0.009160 |
| 3 3 | 1 1 | 34 | | -0.028238 |
| 3 3 | 5 1 | 38 | | 0.009160 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | 0.966622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.008650
Printed all double excitations greater than 0.199813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4942 %
Double Excitation Contribution (+/-): 0.2034 % / 97.3024 %
||T1||/||T2|| : 0.1599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.148052 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.681026 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.681026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.031586
Printed all double excitations greater than 0.197490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3570 %
Double Excitation Contribution (+/-): 57.3492 % / 38.2939 %
||T1||/||T2|| : 0.2134
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 | | -0.044081 |
| 3 3 | 1 1 | 34 | | -0.044079 |
| 5 5 | 1 1 | 41 | | 0.186966 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.318674 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.426585 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.318685 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.426594 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.594260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.041747
Printed all double excitations greater than 0.195595
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= 0.254579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144896 3.942823
2 0.257637 7.010668
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= 0.257637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144786 3.939819
2 0.257515 7.007327
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= 0.257515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144790 3.939940
2 0.257519 7.007459
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.840291555855529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1860 %
Double Excitation Contribution (+/-): 0.0597 % / 99.7543 %
||T1||/||T2|| : 0.0432
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 | | 0.028137 |
| 2 2 | 5 1 | 31 | | -0.009167 |
| 3 3 | 1 1 | 34 | | -0.028137 |
| 3 3 | 5 1 | 38 | | 0.009167 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | 0.966654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.008625
Printed all double excitations greater than 0.199814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4794 %
Double Excitation Contribution (+/-): 0.1945 % / 97.3261 %
||T1||/||T2|| : 0.1595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.147539 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.681074 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.681074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.031492
Printed all double excitations greater than 0.197505
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148658 4.045198
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148532 4.041769
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148536 4.041882
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.949274507612472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1850 %
Double Excitation Contribution (+/-): 0.0595 % / 99.7555 %
||T1||/||T2|| : 0.0430
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 | | 0.028033 |
| 2 2 | 5 1 | 31 | | -0.009186 |
| 3 3 | 1 1 | 34 | | -0.028033 |
| 3 3 | 5 1 | 38 | | 0.009186 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 15 7 | (-) 6648 | 0.966704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.008601
Printed all double excitations greater than 0.199815
*******************************************************************************
--------------------------
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= 0.393577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2352070244 6.4003087109
2 0.2767555759 7.5309023085
3 0.3243609385 8.8263101191
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.862603926365225
@@ 2 2 -108.821055374888786
@@ 2 3 -108.773450012345776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7770 %
Double Excitation Contribution : 95.2230 %
||T1||/||T2|| : 0.2240
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 | | -0.074848 |
| 6 5 | 1 1 | 31 | | -0.199951 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.732130 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.248777 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.547210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.043713
Printed all double excitations greater than 0.195165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0217 %
Double Excitation Contribution : 99.9783 %
||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 | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.005418 |
| 1 2 | 8 1 | 22 | | 0.005821 |
| 2 1 | 5 2 | 12 | | 0.009429 |
| 4 3 | 1 1 | 28 | | 0.005418 |
| 4 3 | 2 1 | 29 | | 0.005821 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.483259 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.483258 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.483259 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.483258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.002947
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4184 %
Double Excitation Contribution : 99.5816 %
||T1||/||T2|| : 0.0648
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 | | -0.013352 |
| 2 1 | 1 2 | 8 | | 0.031105 |
| 2 1 | 2 2 | 9 | | -0.013002 |
| 6 5 | 1 1 | 31 | | 0.051222 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.434114 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.819023 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.217288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.012936
Printed all double excitations greater than 0.199581
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= 0.324361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238701 6.495378
2 0.280080 7.621357
3 0.327824 8.920555
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= 0.327824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238534 6.490850
2 0.279919 7.616972
3 0.327657 8.916001
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= 0.327657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238543 6.491092
2 0.279926 7.617184
3 0.327665 8.916221
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.770145848774646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9465 %
Double Excitation Contribution : 95.0535 %
||T1||/||T2|| : 0.2281
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 | | -0.076249 |
| 6 5 | 1 1 | 31 | | -0.203548 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.731860 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.247498 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.546459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.044481
Printed all double excitations greater than 0.194991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0217 %
Double Excitation Contribution : 99.9783 %
||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 | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.005395 |
| 1 2 | 8 1 | 22 | | 0.005861 |
| 2 1 | 5 2 | 12 | | 0.009426 |
| 4 3 | 1 1 | 28 | | 0.005395 |
| 4 3 | 2 1 | 29 | | 0.005861 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.482703 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482703 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.482703 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.482703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.002949
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4404 %
Double Excitation Contribution : 99.5596 %
||T1||/||T2|| : 0.0665
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 | | -0.013861 |
| 2 1 | 1 2 | 8 | | 0.031440 |
| 6 5 | 1 1 | 31 | | 0.052962 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.431882 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.819359 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.218986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.013273
Printed all double excitations greater than 0.199559
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= 0.279926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240818 6.552987
2 0.282096 7.676211
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= 0.282096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240718 6.550269
2 0.281999 7.673575
Converged root to diff. 0.000097 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.815812268077167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0586 %
Double Excitation Contribution : 94.9414 %
||T1||/||T2|| : 0.2308
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 | | -0.077155 |
| 6 5 | 1 1 | 31 | | -0.205893 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.731666 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.246702 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.545941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.044983
Printed all double excitations greater than 0.194876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0218 %
Double Excitation Contribution : 99.9782 %
||T1||/||T2|| : 0.0148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | 0.005390 |
| 1 2 | 8 1 | 22 | | 0.005887 |
| 2 1 | 5 2 | 12 | | 0.009427 |
| 4 3 | 1 1 | 28 | | 0.005390 |
| 4 3 | 2 1 | 29 | | 0.005887 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.482352 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482352 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.482352 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.482352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.002952
Printed all double excitations greater than 0.199978
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242609 6.601727
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242525 6.599453
Converged root to diff. 0.000084 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.855285514224931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1492 %
Double Excitation Contribution : 94.8508 %
||T1||/||T2|| : 0.2330
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 | | -0.077892 |
| 6 5 | 1 1 | 31 | | -0.207764 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.731541 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.246050 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.545473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.045384
Printed all double excitations greater than 0.194783
*******************************************************************************
--------------------------
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= 0.352329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1793471290 4.8802836344
2 0.2533012423 6.8926774260
3 0.2836240606 7.7178032835
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.918463821796990
@@ 2 2 -108.844509708470170
@@ 2 3 -108.814186890228513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6028 %
Double Excitation Contribution (+/-): 1.7045 % / 96.6927 %
||T1||/||T2|| : 0.1276
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 | | 0.095631 |
| 2 1 | 2 2 | 9 | | -0.032156 |
| 6 5 | 1 1 | 31 | | -0.070528 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.644044 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.252923 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.647078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.025321
Printed all double excitations greater than 0.198391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5661 %
Double Excitation Contribution (+/-): 33.5860 % / 56.8478 %
||T1||/||T2|| : 0.3252
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 | | 0.300298 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.247613 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.568812 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.600916 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.338873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.061858
Printed all double excitations greater than 0.190193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4680 %
Double Excitation Contribution (+/-): 3.0149 % / 96.5172 %
||T1||/||T2|| : 0.0686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | 0.013978 |
| 2 1 | 1 2 | 8 | | -0.030454 |
| 6 5 | 1 1 | 31 | | -0.054729 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 7 10 1 2 | 7 24 | (-) 3853 | -0.239995 |
| 5 5 2 1 | 5 10 1 2 | 21 24 | (-) 3867 | 0.661416 |
| 7 7 2 1 | 4 3 1 2 | 10 11 | (-) 5466 | -0.612049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.013682
Printed all double excitations greater than 0.199531
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= 0.283624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182750 4.972870
2 0.257253 7.000199
3 0.275052 7.484550
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= 0.275052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183157 4.983962
2 0.257723 7.013003
3 0.275461 7.495684
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= 0.275461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183138 4.983431
2 0.257699 7.012347
3 0.275442 7.495155
Converged root to diff. 0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.822369072043813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5583 %
Double Excitation Contribution (+/-): 1.7310 % / 96.7107 %
||T1||/||T2|| : 0.1258
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 | | 0.097275 |
| 2 1 | 2 2 | 9 | | -0.032199 |
| 6 5 | 1 1 | 31 | | -0.064779 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.643956 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.252709 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.646416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.024967
Printed all double excitations greater than 0.198436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9979 %
Double Excitation Contribution (+/-): 33.3706 % / 56.6316 %
||T1||/||T2|| : 0.3333
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 | | 0.306943 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.248499 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.567041 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.598991 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.337537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.063239
Printed all double excitations greater than 0.189739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1424 %
Double Excitation Contribution (+/-): 0.1258 % / 99.7318 %
||T1||/||T2|| : 0.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | -0.020712 |
| 1 2 | 8 1 | 22 | | -0.009021 |
| 2 1 | 5 2 | 12 | | 0.018810 |
| 4 3 | 1 1 | 28 | | -0.020714 |
| 4 3 | 2 1 | 29 | | -0.009020 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.488575 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.488576 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.488587 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.488588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.007549
Printed all double excitations greater than 0.199857
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= 0.257699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183972 5.006128
2 0.258667 7.038674
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= 0.258667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183927 5.004896
2 0.258620 7.037414
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.839190741313544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5498 %
Double Excitation Contribution (+/-): 1.7354 % / 96.7148 %
||T1||/||T2|| : 0.1255
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 | | 0.097603 |
| 2 1 | 2 2 | 9 | | -0.032206 |
| 6 5 | 1 1 | 31 | | -0.063590 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.643909 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.252644 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.646289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.024898
Printed all double excitations greater than 0.198444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0981 %
Double Excitation Contribution (+/-): 33.3152 % / 56.5866 %
||T1||/||T2|| : 0.3351
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 | | 0.308468 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.248708 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.566577 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.598557 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.337194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.063555
Printed all double excitations greater than 0.189633
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187288 5.096373
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187141 5.092365
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187147 5.092540
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.910663527814876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5198 %
Double Excitation Contribution (+/-): 1.7565 % / 96.7238 %
||T1||/||T2|| : 0.1242
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 | | 0.098911 |
| 2 1 | 2 2 | 9 | | -0.032250 |
| 6 5 | 1 1 | 31 | | -0.058919 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.643852 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | 0.252441 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.645596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.024656
Printed all double excitations greater than 0.198474
*******************************************************************************
--------------------------
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= 0.393577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2352070264 6.4003087631
2 0.2767555777 7.5309023559
3 0.3243609403 8.8263101682
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.862603924446645
@@ 3 2 -108.821055373146322
@@ 3 3 -108.773450010542206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7770 %
Double Excitation Contribution : 95.2230 %
||T1||/||T2|| : 0.2240
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 | | -0.074848 |
| 7 5 | 1 1 | 31 | | -0.199951 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.248777 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.732130 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.547210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.043713
Printed all double excitations greater than 0.195165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0217 %
Double Excitation Contribution : 99.9783 %
||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 | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | 0.005418 |
| 1 3 | 8 1 | 25 | | 0.005821 |
| 3 1 | 5 2 | 12 | | -0.009429 |
| 4 2 | 1 1 | 15 | | -0.005418 |
| 4 2 | 2 1 | 16 | | -0.005821 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.483259 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.483258 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.483259 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.483258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.002947
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4184 %
Double Excitation Contribution : 99.5816 %
||T1||/||T2|| : 0.0648
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 | | -0.013352 |
| 3 1 | 1 2 | 8 | | 0.031105 |
| 3 1 | 2 2 | 9 | | -0.013002 |
| 7 5 | 1 1 | 31 | | 0.051222 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.434114 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.217288 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.819023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.012936
Printed all double excitations greater than 0.199581
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= 0.324361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238701 6.495378
2 0.280080 7.621357
3 0.327824 8.920555
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= 0.327824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238534 6.490850
2 0.279919 7.616972
3 0.327657 8.916001
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= 0.327657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238543 6.491092
2 0.279926 7.617184
3 0.327665 8.916221
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.770145848768223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9465 %
Double Excitation Contribution : 95.0535 %
||T1||/||T2|| : 0.2281
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 | | -0.076249 |
| 7 5 | 1 1 | 31 | | -0.203548 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.247498 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.731860 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.546459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.044481
Printed all double excitations greater than 0.194991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0217 %
Double Excitation Contribution : 99.9783 %
||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 | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | 0.005395 |
| 1 3 | 8 1 | 25 | | 0.005861 |
| 3 1 | 5 2 | 12 | | -0.009426 |
| 4 2 | 1 1 | 15 | | -0.005395 |
| 4 2 | 2 1 | 16 | | -0.005861 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.482703 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482704 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.482703 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.482703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.002949
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4404 %
Double Excitation Contribution : 99.5596 %
||T1||/||T2|| : 0.0665
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 | | -0.013861 |
| 3 1 | 1 2 | 8 | | 0.031440 |
| 7 5 | 1 1 | 31 | | 0.052962 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.431882 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.218986 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.819359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.013273
Printed all double excitations greater than 0.199559
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= 0.279926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240818 6.552987
2 0.282096 7.676211
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= 0.282096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240718 6.550269
2 0.281999 7.673575
Converged root to diff. 0.000097 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.815812268077337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0586 %
Double Excitation Contribution : 94.9414 %
||T1||/||T2|| : 0.2308
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 | | -0.077155 |
| 7 5 | 1 1 | 31 | | -0.205893 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.246702 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.731666 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.545941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.044983
Printed all double excitations greater than 0.194876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0218 %
Double Excitation Contribution : 99.9782 %
||T1||/||T2|| : 0.0148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | 0.005390 |
| 1 3 | 8 1 | 25 | | 0.005887 |
| 3 1 | 5 2 | 12 | | -0.009427 |
| 4 2 | 1 1 | 15 | | -0.005390 |
| 4 2 | 2 1 | 16 | | -0.005887 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.482352 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.482352 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.482352 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.482352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.002952
Printed all double excitations greater than 0.199978
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242609 6.601727
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242525 6.599453
Converged root to diff. 0.000084 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.855285514224917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1492 %
Double Excitation Contribution : 94.8508 %
||T1||/||T2|| : 0.2330
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 | | -0.077892 |
| 7 5 | 1 1 | 31 | | -0.207764 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.246050 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.731541 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.545473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.045384
Printed all double excitations greater than 0.194783
*******************************************************************************
--------------------------
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= 0.330299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1804658896 4.9107266580
2 0.2546025897 6.9280888889
3 0.2727607775 7.4221983135
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.917345061229270
@@ 3 2 -108.843208361115174
@@ 3 3 -108.825050173320676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5889 %
Double Excitation Contribution (+/-): 1.7123 % / 96.6987 %
||T1||/||T2|| : 0.1271
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 | | -0.096132 |
| 3 1 | 2 2 | 9 | | 0.032172 |
| 7 5 | 1 1 | 31 | | 0.068806 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.644028 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.252829 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.646891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.025210
Printed all double excitations greater than 0.198405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6943 %
Double Excitation Contribution (+/-): 33.5205 % / 56.7851 %
||T1||/||T2|| : 0.3276
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 | | -0.302287 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.600349 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.247912 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.568274 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.338481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.062271
Printed all double excitations greater than 0.190059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1417 %
Double Excitation Contribution (+/-): 0.1260 % / 99.7323 %
||T1||/||T2|| : 0.0377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.020626 |
| 1 3 | 8 1 | 25 | | -0.009009 |
| 3 1 | 5 2 | 12 | | -0.018801 |
| 4 2 | 1 1 | 15 | | 0.020626 |
| 4 2 | 2 1 | 16 | | 0.009009 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.488720 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.488721 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.488721 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.488721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.007527
Printed all double excitations greater than 0.199858
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= 0.272761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183265 4.986908
2 0.257850 7.016455
3 0.275570 7.498637
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= 0.275570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183132 4.983266
2 0.257697 7.012296
3 0.275437 7.495018
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= 0.275437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183138 4.983439
2 0.257704 7.012472
3 0.275443 7.495190
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.822367765648082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5566 %
Double Excitation Contribution (+/-): 1.7306 % / 96.7128 %
||T1||/||T2|| : 0.1257
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 | | -0.097240 |
| 3 1 | 2 2 | 9 | | 0.032187 |
| 7 5 | 1 1 | 31 | | 0.064702 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.643942 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.252674 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.646409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.024952
Printed all double excitations greater than 0.198437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0104 %
Double Excitation Contribution (+/-): 33.3613 % / 56.6282 %
||T1||/||T2|| : 0.3335
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 | | -0.307143 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.598905 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.248579 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.566962 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.337434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.063278
Printed all double excitations greater than 0.189726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1425 %
Double Excitation Contribution (+/-): 0.1258 % / 99.7317 %
||T1||/||T2|| : 0.0378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 20 | | -0.020716 |
| 1 3 | 8 1 | 25 | | -0.009022 |
| 3 1 | 5 2 | 12 | | -0.018811 |
| 4 2 | 1 1 | 15 | | 0.020716 |
| 4 2 | 2 1 | 16 | | 0.009022 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.488562 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.488562 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.488562 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.488562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.007550
Printed all double excitations greater than 0.199857
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= 0.257704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183972 5.006124
2 0.258667 7.038677
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= 0.258667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183927 5.004896
2 0.258621 7.037423
Converged root to diff. 0.000046 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.839190403146077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5499 %
Double Excitation Contribution (+/-): 1.7355 % / 96.7147 %
||T1||/||T2|| : 0.1255
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 | | -0.097605 |
| 3 1 | 2 2 | 9 | | 0.032207 |
| 7 5 | 1 1 | 31 | | 0.063593 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.643911 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.252648 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.646288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.024899
Printed all double excitations greater than 0.198444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0996 %
Double Excitation Contribution (+/-): 33.3154 % / 56.5849 %
||T1||/||T2|| : 0.3352
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 | | -0.308492 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.598544 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.248714 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.566580 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.337179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.063560
Printed all double excitations greater than 0.189632
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187288 5.096373
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187141 5.092365
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187147 5.092540
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.910663528250595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5198 %
Double Excitation Contribution (+/-): 1.7565 % / 96.7238 %
||T1||/||T2|| : 0.1242
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 | | -0.098911 |
| 3 1 | 2 2 | 9 | | 0.032250 |
| 7 5 | 1 1 | 31 | | 0.058919 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.643852 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.252441 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.645595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.024656
Printed all double excitations greater than 0.198474
*******************************************************************************
--------------------------
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= 0.337416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2183119249 5.9405696653
2 0.2652009905 7.2164860466
3 0.2825413571 7.6883414237
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.879499025930983
@@ 4 2 -108.832609960257912
@@ 4 3 -108.815269593685926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0181 %
Double Excitation Contribution : 99.9819 %
||T1||/||T2|| : 0.0134
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 | | -0.009502 |
| 3 2 | 5 1 | 11 | | 0.009502 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493723 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493723 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493723 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.002688
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8200 %
Double Excitation Contribution : 99.1800 %
||T1||/||T2|| : 0.0909
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 | | 0.059575 |
| 2 3 | 2 1 | 15 | | -0.019650 |
| 3 2 | 1 1 | 7 | | 0.059575 |
| 3 2 | 2 1 | 8 | | -0.019650 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.299212 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.241177 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.588573 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.241177 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.588573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.018111
Printed all double excitations greater than 0.199178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3639 %
Double Excitation Contribution : 99.6361 %
||T1||/||T2|| : 0.0604
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 | | 0.040310 |
| 2 3 | 2 1 | 15 | | -0.012201 |
| 3 2 | 1 1 | 7 | | 0.040310 |
| 3 2 | 2 1 | 8 | | -0.012201 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.629991 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.279490 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.629991 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.279490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.012065
Printed all double excitations greater than 0.199636
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= 0.282541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220200 5.991940
2 0.267565 7.280818
3 0.284663 7.746078
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= 0.284663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220128 5.989986
2 0.267477 7.278432
3 0.284582 7.743866
Converged root to diff. 0.000081 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.813229114270158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0181 %
Double Excitation Contribution : 99.9819 %
||T1||/||T2|| : 0.0134
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 | | -0.009509 |
| 3 2 | 5 1 | 11 | | 0.009509 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493722 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493722 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493722 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.002690
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8653 %
Double Excitation Contribution : 99.1347 %
||T1||/||T2|| : 0.0934
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 | | 0.061312 |
| 2 3 | 2 1 | 15 | | -0.020021 |
| 3 2 | 1 1 | 7 | | 0.061312 |
| 3 2 | 2 1 | 8 | | -0.020021 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.296678 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.249350 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.585317 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.249350 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.585317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.018605
Printed all double excitations greater than 0.199133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3558 %
Double Excitation Contribution : 99.6442 %
||T1||/||T2|| : 0.0598
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 | | 0.039882 |
| 2 3 | 2 1 | 15 | | -0.011989 |
| 3 2 | 1 1 | 7 | | 0.039882 |
| 3 2 | 2 1 | 8 | | -0.011989 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.626739 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.287930 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.626739 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.287930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.011930
Printed all double excitations greater than 0.199644
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= 0.267477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220703 6.005646
2 0.268186 7.297716
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= 0.268186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220680 6.005002
2 0.268157 7.296934
Converged root to diff. 0.000029 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.829653553325187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0181 %
Double Excitation Contribution : 99.9819 %
||T1||/||T2|| : 0.0134
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 | | -0.009509 |
| 3 2 | 5 1 | 11 | | 0.009509 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493723 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493723 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493723 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.002689
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8784 %
Double Excitation Contribution : 99.1216 %
||T1||/||T2|| : 0.0941
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 | | 0.061803 |
| 2 3 | 2 1 | 15 | | -0.020129 |
| 3 2 | 1 1 | 7 | | 0.061803 |
| 3 2 | 2 1 | 8 | | -0.020129 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.295940 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.252058 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.584212 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.252058 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.584212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.018745
Printed all double excitations greater than 0.199120
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222231 6.047200
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222181 6.045841
Converged root to diff. 0.000050 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.875630386094898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0181 %
Double Excitation Contribution : 99.9819 %
||T1||/||T2|| : 0.0135
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 | | -0.009515 |
| 3 2 | 5 1 | 11 | | 0.009515 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493723 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493723 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493723 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.002691
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
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= 0.350701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1413149517 3.8453754460
2 0.1943495444 5.2885201250
3 0.3028164092 8.2400536546
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.956495999077632
@@ 4 2 -108.903461406355277
@@ 4 3 -108.794994541647497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1875 %
Double Excitation Contribution (+/-): 0.0599 % / 99.7525 %
||T1||/||T2|| : 0.0433
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 | | 0.028279 |
| 2 3 | 5 1 | 18 | | 0.009158 |
| 3 2 | 1 1 | 7 | | 0.028279 |
| 3 2 | 5 1 | 11 | | 0.009158 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.478958 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487645 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.478958 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.008661
Printed all double excitations greater than 0.199812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5155 %
Double Excitation Contribution (+/-): 0.2005 % / 99.2840 %
||T1||/||T2|| : 0.0720
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 | | 0.049564 |
| 3 2 | 1 1 | 7 | | -0.049564 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.458111 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.503110 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.458111 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.503110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.014359
Printed all double excitations greater than 0.199484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7351 %
Double Excitation Contribution (+/-): 11.8454 % / 86.4195 %
||T1||/||T2|| : 0.1329
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 | | -0.086441 |
| 2 3 | 2 1 | 15 | | 0.031262 |
| 3 2 | 1 1 | 7 | | 0.086441 |
| 3 2 | 2 1 | 8 | | -0.031262 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.361314 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.423060 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | -0.232404 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.205963 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.353920 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.423060 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | 0.232404 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.205963 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.353920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.026345
Printed all double excitations greater than 0.198257
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= 0.302816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143136 3.894927
2 0.196473 5.346291
3 0.304923 8.297383
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= 0.304923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143057 3.892774
2 0.196382 5.343827
3 0.304833 8.294926
Converged root to diff. 0.000090 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.792978020504904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1868 %
Double Excitation Contribution (+/-): 0.0599 % / 99.7533 %
||T1||/||T2|| : 0.0433
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 | | 0.028211 |
| 2 3 | 5 1 | 18 | | 0.009166 |
| 3 2 | 1 1 | 7 | | 0.028211 |
| 3 2 | 5 1 | 11 | | 0.009166 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.479014 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487609 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.479014 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.008644
Printed all double excitations greater than 0.199813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5147 %
Double Excitation Contribution (+/-): 0.1968 % / 99.2885 %
||T1||/||T2|| : 0.0719
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 | 0.459014 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.502479 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.459014 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.502479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.014349
Printed all double excitations greater than 0.199485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8076 %
Double Excitation Contribution (+/-): 11.8335 % / 86.3589 %
||T1||/||T2|| : 0.1357
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 | | -0.088380 |
| 2 3 | 2 1 | 15 | | 0.031587 |
| 3 2 | 1 1 | 7 | | 0.088380 |
| 3 2 | 2 1 | 8 | | -0.031587 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.358150 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.422491 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | -0.232248 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.206256 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.355705 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.422491 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | 0.232248 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.206255 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.355705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.026889
Printed all double excitations greater than 0.198184
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= 0.196382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146931 3.998187
2 0.200870 5.465959
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= 0.200870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146778 3.994039
2 0.200694 5.461158
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= 0.200694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146784 3.994204
2 0.200701 5.461346
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.897110153789654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1855 %
Double Excitation Contribution (+/-): 0.0596 % / 99.7549 %
||T1||/||T2|| : 0.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.028086 |
| 2 3 | 5 1 | 18 | | 0.009180 |
| 3 2 | 1 1 | 7 | | 0.028086 |
| 3 2 | 5 1 | 11 | | 0.009180 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.479300 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487379 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.479300 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.008614
Printed all double excitations greater than 0.199814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5137 %
Double Excitation Contribution (+/-): 0.1891 % / 99.2972 %
||T1||/||T2|| : 0.0719
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 | | 0.049463 |
| 3 2 | 1 1 | 7 | | -0.049463 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.460956 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.501109 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.460956 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.501109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.014335
Printed all double excitations greater than 0.199486
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148594 4.043456
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148534 4.041824
Converged root to diff. 0.000060 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.949276650117767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1849 %
Double Excitation Contribution (+/-): 0.0595 % / 99.7555 %
||T1||/||T2|| : 0.0430
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 | | 0.028031 |
| 2 3 | 5 1 | 18 | | 0.009187 |
| 3 2 | 1 1 | 7 | | 0.028031 |
| 3 2 | 5 1 | 11 | | 0.009187 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.479399 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487300 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.479399 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.008601
Printed all double excitations greater than 0.199815
*******************************************************************************
--------------------------
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= 0.551496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.0738308945 -2.0090408374
2 0.0669474228 1.8217320449
3 0.3103944410 8.4462623894
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.171641845326121
@@ 5 2 -109.030863527957976
@@ 5 3 -108.787416509852690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -2.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2992 %
Double Excitation Contribution : 3.7008 %
||T1||/||T2|| : 5.1011
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 | | -0.685685 |
| 7 3 | 1 1 | 37 | | -0.685685 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.053536 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | 0.047487 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | 0.053536 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.047487 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.056929 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.056929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196264
Printed all double excitations greater than 0.038475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.8217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8246 %
Double Excitation Contribution : 3.1754 %
||T1||/||T2|| : 5.5220
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 | | -0.695125 |
| 7 3 | 1 1 | 37 | | 0.695125 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074720 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196799
Printed all double excitations greater than 0.035639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3918 %
Double Excitation Contribution : 6.6082 %
||T1||/||T2|| : 3.7594
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 | | 0.946424 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 1 1 1 | 41 1 | 41 | 0.066074 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.104985 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.063007 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.063007 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.061558 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.061558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.193279
Printed all double excitations greater than 0.051413
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= 0.310394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066034 1.796881
2 0.107539 2.926289
3 0.346366 9.425108
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= 0.346366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.051538 1.402433
2 0.102858 2.798921
3 0.341396 9.289851
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= 0.341396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053639 1.459594
2 0.103528 2.817128
3 0.342089 9.308725
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= 0.342089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053349 1.451697
2 0.103435 2.814611
3 0.341995 9.306159
Converged root to diff. 0.000094 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.755815894548832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6818 %
Double Excitation Contribution : 3.3182 %
||T1||/||T2|| : 5.3978
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 | | 0.234557 |
| 6 2 | 1 1 | 29 | | -0.668349 |
| 7 3 | 1 1 | 37 | | -0.668349 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | 0.036701 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | 0.036701 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061320 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196654
Printed all double excitations greater than 0.036432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6240 %
Double Excitation Contribution : 3.3760 %
||T1||/||T2|| : 5.3498
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 | | -0.694070 |
| 7 3 | 1 1 | 37 | | 0.694070 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074950 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8431 %
Double Excitation Contribution : 7.1569 %
||T1||/||T2|| : 3.6018
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 | | 0.923628 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 1 1 1 | 41 1 | 41 | 0.060706 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.113593 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.064584 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.064584 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.069446 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.069446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.192710
Printed all double excitations greater than 0.053505
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= 0.103435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125567 3.416858
2 0.128883 3.507090
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= 0.128883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119922 3.263253
2 0.126670 3.446864
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= 0.126670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120428 3.277010
2 0.126864 3.452137
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= 0.126864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120389 3.275961
2 0.126847 3.451685
Converged root to diff. 0.000017 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.970963860493470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6174 %
Double Excitation Contribution : 3.3826 %
||T1||/||T2|| : 5.3444
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 | | 0.367456 |
| 6 2 | 1 1 | 29 | | -0.637562 |
| 7 3 | 1 1 | 37 | | -0.637562 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.038061 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061862 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196588
Printed all double excitations greater than 0.036784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3919 %
Double Excitation Contribution : 3.6081 %
||T1||/||T2|| : 5.1687
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 | | -0.692945 |
| 7 3 | 1 1 | 37 | | 0.692945 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.074696 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.074696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037990
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121847 3.315633
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121520 3.306733
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121584 3.308480
Converged root to diff. -0.000064 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.976226546852445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6131 %
Double Excitation Contribution : 3.3869 %
||T1||/||T2|| : 5.3409
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 | | 0.370009 |
| 6 2 | 1 1 | 29 | | -0.636816 |
| 7 3 | 1 1 | 37 | | -0.636816 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.038322 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061842 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196584
Printed all double excitations greater than 0.036807
*******************************************************************************
--------------------------
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= 0.207446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0105751622 0.2877648025
2 0.0629290800 1.7123873750
3 0.1933720066 5.2619199670
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.087235788575924
@@ 5 2 -109.034881870760572
@@ 5 3 -108.904438944204728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3704 %
Double Excitation Contribution (+/-): 0.1422 % / 0.4874 %
||T1||/||T2|| : 12.5634
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 | | 0.692363 |
| 7 3 | 1 1 | 37 | | 0.692363 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004205 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005485 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004205 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005485 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009771 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005891 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005286 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009771 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005891 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005286 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009835 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006477 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004089 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003816 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003268 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006526 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005390 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004373 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003799 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010928 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004089 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005390 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004373 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003799 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003748 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004562 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003643 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009835 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009296 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004302 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010928 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003816 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006526 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006477 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003268 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004417 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004417 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.009076 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003700 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003610 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003778 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003778 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006366 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012778 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007518 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004354 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012778 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004354 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003660 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003584 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003607 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003797 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007744 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005127 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006043 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004924 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004564 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013185 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013655 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003354 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013185 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008302 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004564 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004983 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.009076 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012778 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003797 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003778 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006366 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004354 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003700 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003610 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012778 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007518 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004354 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003584 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003607 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003660 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003778 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013185 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007744 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006043 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005127 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008302 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004564 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013655 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013185 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004924 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004564 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003354 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004983 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009296 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004302 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003748 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004562 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.003174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.7124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4171 %
Double Excitation Contribution (+/-): 0.0953 % / 0.4876 %
||T1||/||T2|| : 13.0600
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 | | 0.701722 |
| 7 3 | 1 1 | 37 | | -0.701722 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003865 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003492 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003865 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003492 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008621 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004852 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005744 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008621 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004852 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005744 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.006355 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.005082 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005990 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003980 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012691 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005075 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003894 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003137 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004920 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005363 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004233 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005312 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003372 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003569 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008807 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005247 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004222 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003569 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003980 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004233 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005312 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003372 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004920 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005247 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004222 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006054 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006355 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005082 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012691 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005075 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008807 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003894 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005363 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005990 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003137 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003918 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003918 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003086 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003086 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007726 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003624 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003359 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004837 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012496 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007346 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004322 |
| 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003196 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003967 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003818 |
| 5 2 2 1 | 1 2 1 2 | 17 9 | (-) 3415 | -0.003071 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003695 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003558 |
| 6 1 1 2 | 2 2 2 1 | 10 16 | (-) 3688 | 0.003075 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003463 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003253 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003271 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004894 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004095 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004837 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004527 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012827 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003779 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.007357 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012262 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003074 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003449 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004175 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.004010 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004772 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007726 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003558 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004837 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003624 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003359 |
| 8 3 2 1 | 1 2 1 2 | 17 9 | (-) 4935 | 0.003071 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012496 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007346 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004322 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003695 |
| 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003196 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003967 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003818 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003449 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004175 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.004010 |
| 7 1 1 3 | 4 2 1 1 | 4 19 | (-) 5322 | -0.003075 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003463 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.004894 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003253 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003271 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004095 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003779 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004527 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.007357 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012262 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012827 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004837 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003074 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004772 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006036 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006454 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008593 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004897 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005919 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007157 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003657 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006036 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006454 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006054 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008593 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003657 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004897 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005919 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.003054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1239 %
Double Excitation Contribution (+/-): 0.1217 % / 0.7544 %
||T1||/||T2|| : 10.6368
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 | | 0.965297 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.023246 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.023246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018720
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= 0.193372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.010568 0.287574
2 0.063813 1.736428
3 0.193804 5.273670
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= 0.193804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.010569 0.287596
2 0.063787 1.735723
3 0.193791 5.273318
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.904020069958889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3708 %
Double Excitation Contribution (+/-): 0.1420 % / 0.4872 %
||T1||/||T2|| : 12.5672
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 | | 0.692271 |
| 7 3 | 1 1 | 37 | | 0.692271 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004209 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005490 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004209 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005490 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009789 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005905 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005283 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009789 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005905 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005283 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009825 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006456 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004088 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003812 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003268 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006530 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005388 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004366 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003799 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010919 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004088 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005388 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004366 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003799 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003746 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004556 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003641 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009825 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009280 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004298 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010919 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003812 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006530 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006456 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003268 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004419 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004419 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.009079 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003695 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003608 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003782 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003782 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006372 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012773 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007517 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004353 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012773 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004353 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003657 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003583 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003605 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003795 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007728 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005126 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006034 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004923 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004563 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013181 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013661 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003355 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013181 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008298 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004563 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004982 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.009079 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012773 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003795 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003782 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006372 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004353 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003695 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003608 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012773 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007517 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004353 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003583 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003605 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003657 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003782 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013181 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007728 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006034 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005126 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008298 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004563 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013661 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013181 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004923 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004563 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003355 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004982 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009280 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004298 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003746 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004556 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4167 %
Double Excitation Contribution (+/-): 0.0950 % / 0.4883 %
||T1||/||T2|| : 13.0547
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 | | 0.701702 |
| 7 3 | 1 1 | 37 | | -0.701702 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003872 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003491 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003872 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003491 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008661 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004868 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005751 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008661 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004868 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005751 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.006532 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.005157 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005941 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003980 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012693 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005073 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003892 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003138 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004919 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005365 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004231 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005310 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003372 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003551 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008792 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005245 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004220 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003551 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003980 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004231 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005310 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003372 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004919 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005245 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004220 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006017 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.006532 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005157 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012693 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005073 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008792 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003892 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005365 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005941 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003138 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003922 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003922 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003086 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003086 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007729 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003624 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003360 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004838 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012497 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007347 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004322 |
| 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003193 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003968 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003819 |
| 5 2 2 1 | 1 2 1 2 | 17 9 | (-) 3415 | -0.003073 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003692 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003563 |
| 6 1 1 2 | 2 2 2 1 | 10 16 | (-) 3688 | 0.003076 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003478 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003253 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003271 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004903 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004095 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004839 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004528 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012828 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003785 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.007303 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012256 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003074 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003450 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004176 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.004009 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004774 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007729 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003563 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004838 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003624 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003360 |
| 8 3 2 1 | 1 2 1 2 | 17 9 | (-) 4935 | 0.003073 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012497 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007347 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004322 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003692 |
| 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003193 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003968 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003819 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003450 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004176 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.004009 |
| 7 1 1 3 | 4 2 1 1 | 4 19 | (-) 5322 | -0.003076 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003478 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.004903 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003253 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003271 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004095 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003785 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004528 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.007303 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012256 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012828 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004839 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003074 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004774 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006037 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006456 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008591 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004896 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005920 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007158 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003654 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006037 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006456 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006017 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008591 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003654 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004896 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005920 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.003055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1235 %
Double Excitation Contribution (+/-): 0.1216 % / 0.7549 %
||T1||/||T2|| : 10.6345
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 | | 0.965202 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.023283 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.023283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018724
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= 0.063787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.010524 0.286385
2 0.070968 1.931138
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= 0.070968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.010514 0.286103
2 0.070619 1.921639
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= 0.070619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.010514 0.286095
2 0.070636 1.922101
Converged root to diff. -0.000017 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.027175022992353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3742 %
Double Excitation Contribution (+/-): 0.1404 % / 0.4853 %
||T1||/||T2|| : 12.6018
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 | | 0.691489 |
| 7 3 | 1 1 | 37 | | 0.691489 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004256 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005530 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004256 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005530 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.009943 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005981 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005270 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.009943 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.005981 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005270 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009803 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006221 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004081 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003789 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003268 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006564 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005373 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004298 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003808 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010894 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004081 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005373 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004298 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003808 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003732 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004525 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003632 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009803 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009161 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004267 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010894 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003789 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006564 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006221 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003268 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004450 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004450 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.009103 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003662 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003583 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003806 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003806 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006419 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012730 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007493 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004344 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012730 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004344 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003635 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003563 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003574 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003777 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007601 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005113 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005973 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004913 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004555 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013140 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013541 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003328 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013140 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008269 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004555 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004974 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.009103 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012730 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003777 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003806 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006419 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004344 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003662 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003583 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012730 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007493 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004344 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003563 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003574 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003635 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003806 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013140 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007601 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005973 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005113 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008269 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004555 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013541 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013140 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004913 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004555 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003328 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004974 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009161 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004267 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003732 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004525 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.003164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4124 %
Double Excitation Contribution (+/-): 0.0928 % / 0.4948 %
||T1||/||T2|| : 13.0072
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 | | 0.701543 |
| 7 3 | 1 1 | 37 | | -0.701543 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.003940 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003470 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003940 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | 0.003470 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008968 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.004991 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005802 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008968 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.004991 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.005802 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.007885 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.005722 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005491 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.003978 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012730 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005059 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003889 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003143 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004908 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005375 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004215 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.005300 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003370 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003406 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008694 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005238 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004206 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | 0.003406 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003978 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004215 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.005300 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003370 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004908 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005238 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004206 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005702 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007885 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.005722 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012730 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005059 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008694 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003889 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005375 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005491 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.003143 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003950 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003950 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003086 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.003086 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007747 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003632 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003362 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004845 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012495 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007354 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004325 |
| 5 2 2 1 | 13 2 1 1 | 29 2 | (-) 3147 | -0.003159 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003978 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003821 |
| 5 2 2 1 | 1 2 1 2 | 17 9 | (-) 3415 | -0.003080 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003662 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003595 |
| 6 1 1 2 | 2 2 2 1 | 10 16 | (-) 3688 | 0.003073 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003579 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003251 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003275 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.004971 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004097 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004849 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004530 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012821 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.003832 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006843 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.012300 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003082 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003456 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004179 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | -0.003997 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004786 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007747 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003595 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004845 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | 0.003632 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003362 |
| 8 3 2 1 | 1 2 1 2 | 17 9 | (-) 4935 | 0.003080 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012495 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.007354 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004325 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003662 |
| 5 3 3 1 | 10 2 1 1 | 29 2 | (-) 4667 | 0.003159 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.003978 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003821 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003456 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004179 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | 0.003997 |
| 7 1 1 3 | 4 2 1 1 | 4 19 | (-) 5322 | -0.003073 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003579 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.004971 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003251 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003275 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004097 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.003832 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004530 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006843 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.012300 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012821 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004849 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003082 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004786 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.006044 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006462 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008574 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004885 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005923 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007162 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003632 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.006044 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006462 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005702 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008574 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003632 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004885 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005923 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.003066
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.010514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.010517 0.286176
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.087294181159422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3759 %
Double Excitation Contribution (+/-): 0.1397 % / 0.4844 %
||T1||/||T2|| : 12.6186
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 | | 0.691177 |
| 7 3 | 1 1 | 37 | | 0.691177 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004276 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.005540 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004276 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.005540 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010007 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006010 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005268 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010007 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006010 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005268 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009791 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.006115 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.004077 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003780 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003268 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.006576 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.005364 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004274 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | 0.003810 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010880 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.004077 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.005364 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004274 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | 0.003810 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003726 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004510 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003627 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009791 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009107 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004253 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010880 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003780 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.006576 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.006115 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003268 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.004462 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.004462 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.009111 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | -0.003648 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | 0.003572 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003814 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.003814 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.006435 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012711 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | -0.007482 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.004340 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012711 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004340 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003627 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003554 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003561 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | -0.003769 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007543 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005102 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005948 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004908 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004552 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013123 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013483 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003316 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013123 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008257 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004552 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004970 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.009111 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012711 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003769 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.003814 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.006435 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004340 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003648 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003572 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012711 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.007482 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004340 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003554 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003561 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003627 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.003814 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013123 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007543 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.005948 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005102 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008257 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004552 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.013483 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013123 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004908 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004552 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003316 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004970 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009107 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004253 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003726 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004510 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.003160
*******************************************************************************
--------------------------
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= 0.522877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1072129397 2.9174124953
2 0.2043249023 5.5599634198
3 0.4572900088 12.4434941236
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.990598011071256
@@ 6 2 -108.893486048515669
@@ 6 3 -108.640520942050216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5366 %
Double Excitation Contribution : 3.4634 %
||T1||/||T2|| : 5.2795
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 | | 0.978351 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058938 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.058472 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.043598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4918 %
Double Excitation Contribution : 3.5082 %
||T1||/||T2|| : 5.2445
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 | | 0.975067 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.056790 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.051015 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.049120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196461
Printed all double excitations greater than 0.037460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8260 %
Double Excitation Contribution : 65.1740 %
||T1||/||T2|| : 0.7310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.573909 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.602435 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.252162 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.183301 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.368620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.118027
Printed all double excitations greater than 0.161461
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= 0.457290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115439 3.141245
2 0.211682 5.760156
3 0.461479 12.557483
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= 0.461479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114957 3.128147
2 0.211244 5.748250
3 0.461227 12.550629
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= 0.461227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114985 3.128895
2 0.211269 5.748932
3 0.461246 12.551146
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.636564810647812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3801 %
Double Excitation Contribution : 3.6199 %
||T1||/||T2|| : 5.1600
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 | | 0.977530 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.060326 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.063924 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.043243 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.038328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4497 %
Double Excitation Contribution : 3.5503 %
||T1||/||T2|| : 5.2122
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 | | 0.974740 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.056492 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.051629 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.048713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196418
Printed all double excitations greater than 0.037684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7824 %
Double Excitation Contribution : 64.2176 %
||T1||/||T2|| : 0.7465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.581501 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.597524 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.247471 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | -0.181637 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.368435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.119637
Printed all double excitations greater than 0.160272
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= 0.211269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136646 3.718323
2 0.231719 6.305393
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= 0.231719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135280 3.681163
2 0.230385 6.269085
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= 0.230385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135367 3.683520
2 0.230469 6.271384
Converged root to diff. -0.000084 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.867341828692403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9115 %
Double Excitation Contribution : 4.0885 %
||T1||/||T2|| : 4.8434
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 | | 0.974966 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063738 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.077807 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.041898 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.042908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195869
Printed all double excitations greater than 0.040440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3243 %
Double Excitation Contribution : 3.6757 %
||T1||/||T2|| : 5.1191
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 | | 0.973689 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055445 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.052833 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.047382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196290
Printed all double excitations greater than 0.038344
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141282 3.844471
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140941 3.835206
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140960 3.835717
Converged root to diff. -0.000019 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.956850923766012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7696 %
Double Excitation Contribution : 4.2304 %
||T1||/||T2|| : 4.7580
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 | | 0.974152 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.064605 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.081521 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.041393 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.044226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195724
Printed all double excitations greater than 0.041136
*******************************************************************************
--------------------------
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= 0.541893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0753506058 2.0503942839
2 0.1722265041 4.6865215741
3 0.4809189078 13.0864691743
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.022460345038184
@@ 6 2 -108.925584446708584
@@ 6 3 -108.616892042990884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0933 %
Double Excitation Contribution (+/-): 0.1774 % / 0.7293 %
||T1||/||T2|| : 10.4545
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 | | 0.983130 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026058 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.021361 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.019743 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1061 %
Double Excitation Contribution (+/-): 0.1182 % / 0.7756 %
||T1||/||T2|| : 10.5297
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 | | 0.978874 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.029553 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.028136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7832 %
Double Excitation Contribution (+/-): 7.7674 % / 74.4494 %
||T1||/||T2|| : 0.4651
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 | | 0.143951 |
| 6 1 | 1 1 | 1 | | -0.379280 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.633911 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.214411 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.503781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.084340
Printed all double excitations greater than 0.181347
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= 0.480919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081650 2.221812
2 0.177811 4.838477
3 0.486180 13.229640
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= 0.486180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081150 2.208212
2 0.177367 4.826403
3 0.485756 13.218097
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= 0.485756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081190 2.209280
2 0.177402 4.827353
3 0.485797 13.219198
Converged root to diff. -0.000040 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.612014350409325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0823 %
Double Excitation Contribution (+/-): 0.1729 % / 0.7449 %
||T1||/||T2|| : 10.3906
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 | | 0.982829 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025665 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.022694 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.020659 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1040 %
Double Excitation Contribution (+/-): 0.1166 % / 0.7793 %
||T1||/||T2|| : 10.5171
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 | | 0.978668 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.029397 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.028007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0517 %
Double Excitation Contribution (+/-): 7.1571 % / 71.7912 %
||T1||/||T2|| : 0.5164
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 | | 0.145113 |
| 6 1 | 1 1 | 1 | | -0.421365 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.614336 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.205147 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.506613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.091764
Printed all double excitations greater than 0.177706
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= 0.177402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102031 2.776393
2 0.196909 5.358175
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= 0.196909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101069 2.750232
2 0.195979 5.332860
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= 0.195979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101115 2.751476
2 0.196023 5.334044
Converged root to diff. -0.000044 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.901788435216176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0371 %
Double Excitation Contribution (+/-): 0.1576 % / 0.8053 %
||T1||/||T2|| : 10.1414
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 | | 0.981663 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024141 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.026936 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.023619 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0960 %
Double Excitation Contribution (+/-): 0.1114 % / 0.7926 %
||T1||/||T2|| : 10.4701
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 | | 0.977866 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028641 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.027369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019015
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105465 2.869859
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105284 2.864912
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105291 2.865120
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.992519718328651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0274 %
Double Excitation Contribution (+/-): 0.1545 % / 0.8181 %
||T1||/||T2|| : 10.0906
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 | | 0.981384 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023788 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.027706 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024188 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | -0.020364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019724
*******************************************************************************
--------------------------
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= 0.522877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1072129397 2.9174124953
2 0.2043249023 5.5599634198
3 0.4572900088 12.4434941236
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.990598011071256
@@ 7 2 -108.893486048515669
@@ 7 3 -108.640520942050216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5366 %
Double Excitation Contribution : 3.4634 %
||T1||/||T2|| : 5.2795
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 | | 0.978351 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058938 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.058472 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.043598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4918 %
Double Excitation Contribution : 3.5082 %
||T1||/||T2|| : 5.2445
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 | | 0.975067 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.056790 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.051015 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.049120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196461
Printed all double excitations greater than 0.037460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8260 %
Double Excitation Contribution : 65.1740 %
||T1||/||T2|| : 0.7310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.573909 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.252162 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.602435 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.183301 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.368620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.118027
Printed all double excitations greater than 0.161461
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= 0.457290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115439 3.141245
2 0.211682 5.760156
3 0.461479 12.557483
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= 0.461479
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114957 3.128147
2 0.211244 5.748250
3 0.461227 12.550629
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= 0.461227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114985 3.128895
2 0.211269 5.748932
3 0.461246 12.551146
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.636564810647812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3801 %
Double Excitation Contribution : 3.6199 %
||T1||/||T2|| : 5.1600
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 | | 0.977530 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.060326 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.063924 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.043243 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.038328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4497 %
Double Excitation Contribution : 3.5503 %
||T1||/||T2|| : 5.2122
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 | | 0.974740 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.056492 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.051629 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.048713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196418
Printed all double excitations greater than 0.037684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7824 %
Double Excitation Contribution : 64.2176 %
||T1||/||T2|| : 0.7465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.581501 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.247471 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.597524 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | -0.181637 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.368435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.119637
Printed all double excitations greater than 0.160272
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= 0.211269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136646 3.718323
2 0.231719 6.305393
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= 0.231719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135280 3.681163
2 0.230385 6.269085
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= 0.230385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135367 3.683520
2 0.230469 6.271384
Converged root to diff. -0.000084 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.867341828692389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9115 %
Double Excitation Contribution : 4.0885 %
||T1||/||T2|| : 4.8434
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 | | 0.974966 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.063738 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.077807 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.041898 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.042908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195869
Printed all double excitations greater than 0.040440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3243 %
Double Excitation Contribution : 3.6757 %
||T1||/||T2|| : 5.1191
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 | | 0.973689 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.055445 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.052833 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.047382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196290
Printed all double excitations greater than 0.038344
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141282 3.844471
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140941 3.835206
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140960 3.835717
Converged root to diff. -0.000019 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.956850923766012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7696 %
Double Excitation Contribution : 4.2304 %
||T1||/||T2|| : 4.7580
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 | | 0.974152 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.064605 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.081521 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.041393 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.195724
Printed all double excitations greater than 0.041136
*******************************************************************************
--------------------------
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= 0.541893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0753506058 2.0503942839
2 0.1722265041 4.6865215741
3 0.4809189078 13.0864691743
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.022460345038184
@@ 7 2 -108.925584446708584
@@ 7 3 -108.616892042990884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0933 %
Double Excitation Contribution (+/-): 0.1774 % / 0.7293 %
||T1||/||T2|| : 10.4545
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 | | 0.983130 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026058 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.021361 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.019743 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1061 %
Double Excitation Contribution (+/-): 0.1182 % / 0.7756 %
||T1||/||T2|| : 10.5297
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 | | 0.978874 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.029553 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.028136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.7832 %
Double Excitation Contribution (+/-): 7.7674 % / 74.4494 %
||T1||/||T2|| : 0.4651
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 | | 0.143951 |
| 7 1 | 1 1 | 1 | | -0.379280 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.214411 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.633911 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.503781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9307
Printed all single excitations greater than 0.084340
Printed all double excitations greater than 0.181347
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= 0.480919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081650 2.221812
2 0.177811 4.838477
3 0.486180 13.229640
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= 0.486180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081150 2.208212
2 0.177367 4.826403
3 0.485756 13.218097
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= 0.485756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081190 2.209280
2 0.177402 4.827353
3 0.485797 13.219198
Converged root to diff. -0.000040 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.612014350409325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0823 %
Double Excitation Contribution (+/-): 0.1729 % / 0.7449 %
||T1||/||T2|| : 10.3906
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 | | 0.982829 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025665 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.022694 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.020659 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1040 %
Double Excitation Contribution (+/-): 0.1166 % / 0.7793 %
||T1||/||T2|| : 10.5171
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 | | 0.978668 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.029397 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.028007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0517 %
Double Excitation Contribution (+/-): 7.1571 % / 71.7912 %
||T1||/||T2|| : 0.5164
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 | | 0.145113 |
| 7 1 | 1 1 | 1 | | -0.421365 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.205147 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.614336 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.506613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.091764
Printed all double excitations greater than 0.177706
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= 0.177402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102031 2.776393
2 0.196909 5.358175
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= 0.196909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101069 2.750232
2 0.195979 5.332860
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= 0.195979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101115 2.751476
2 0.196023 5.334044
Converged root to diff. -0.000044 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.901788435216176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0371 %
Double Excitation Contribution (+/-): 0.1576 % / 0.8053 %
||T1||/||T2|| : 10.1414
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 | | 0.981663 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024141 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.026936 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.023619 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0960 %
Double Excitation Contribution (+/-): 0.1114 % / 0.7926 %
||T1||/||T2|| : 10.4701
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 | | 0.977866 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.028641 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.027369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019015
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105465 2.869859
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105284 2.864912
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105291 2.865120
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.992519718328651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0274 %
Double Excitation Contribution (+/-): 0.1545 % / 0.8181 %
||T1||/||T2|| : 10.0906
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 | | 0.981384 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.023788 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.027706 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024188 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | -0.020364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019724
*******************************************************************************
--------------------------
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= 0.785698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.0542469341 -1.4761341653
2 -0.0160027469 -0.4354568954
3 0.6920736192 18.8322811530
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.152057884879540
@@ 8 2 -109.113813697742557
@@ 8 3 -108.405737331625900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -1.4761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4985 %
Double Excitation Contribution : 2.5015 %
||T1||/||T2|| : 6.2431
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 | | 0.697681 |
| 7 2 | 1 1 | 7 | | -0.697681 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.033349 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.033349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197483
Printed all double excitations greater than 0.031632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : -0.4355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5508 %
Double Excitation Contribution : 3.4492 %
||T1||/||T2|| : 5.2908
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 | | 0.694542 |
| 7 2 | 1 1 | 7 | | 0.694542 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.072415 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.072415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.196521
Printed all double excitations greater than 0.037144
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1581 %
Double Excitation Contribution : 97.8419 %
||T1||/||T2|| : 0.1485
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 | | -0.088882 |
| 7 2 | 2 1 | 8 | | -0.088882 |
| 8 1 | 1 2 | 4 | | -0.068813 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.668228 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.668228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.029381
Printed all double excitations greater than 0.197830
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= 0.692074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.006174 -0.167992
2 0.026371 0.717594
3 0.709370 19.302930
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= 0.709370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.013588 -0.369742
2 0.019788 0.538463
3 0.706521 19.225411
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= 0.706521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.012329 -0.335494
2 0.020904 0.568829
3 0.706996 19.238352
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= 0.706996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.012537 -0.341140
2 0.020720 0.563820
3 0.706918 19.236214
Converged root to diff. 0.000079 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.390893079177218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -0.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8438 %
Double Excitation Contribution : 2.1562 %
||T1||/||T2|| : 6.7364
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 | | 0.698731 |
| 7 2 | 1 1 | 7 | | -0.698731 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.005885 |
| 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | 0.006526 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.005885 |
| 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | -0.006526 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.008297 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.008297 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.011981 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.008046 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009752 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007222 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009752 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013297 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.011974 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.011517 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.011517 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.011974 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | 0.005990 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.011981 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | -0.005990 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007222 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009752 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.008046 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009752 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013297 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006477 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006477 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.014269 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.022932 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009276 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008196 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.022932 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008196 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.007382 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007508 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.008027 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006429 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.008034 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024134 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.008034 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008696 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006429 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024134 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008696 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.008734 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.014269 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009276 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.022932 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008196 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.022932 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008196 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.008027 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.007382 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007508 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006429 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.008034 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006429 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008696 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.008034 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024134 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024134 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008696 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.008734 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.011981 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.022589 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009752 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007572 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.015859 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.011451 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.023412 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007518 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009752 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006264 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.016316 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006280 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006716 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.006619 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.026118 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013297 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009893 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007000 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007159 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.005880 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009740 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.011981 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.023412 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007518 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009752 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007572 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.011451 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.022589 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009752 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.026118 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.006619 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013297 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009893 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007000 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009740 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.016316 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006280 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.015859 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006264 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007159 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.005880 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.197832
Printed all double excitations greater than 0.005874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 0.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7930 %
Double Excitation Contribution : 3.2070 %
||T1||/||T2|| : 5.4938
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 | | 0.695280 |
| 7 2 | 1 1 | 7 | | 0.695280 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073661 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196767
Printed all double excitations greater than 0.035816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0123 %
Double Excitation Contribution : 96.9877 %
||T1||/||T2|| : 0.1762
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 | | -0.109325 |
| 7 2 | 2 1 | 8 | | -0.109325 |
| 8 1 | 1 2 | 4 | | -0.070419 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.659633 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.659633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.034712
Printed all double excitations greater than 0.196965
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= 0.020720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113431 3.086602
2 0.135469 3.686300
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= 0.135469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103393 2.813473
2 0.126082 3.430856
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= 0.126082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104291 2.837889
2 0.126919 3.453647
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= 0.126919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104211 2.835736
2 0.126845 3.451631
Converged root to diff. 0.000074 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.970965852820171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7567 %
Double Excitation Contribution : 2.2433 %
||T1||/||T2|| : 6.6013
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 | | 0.697379 |
| 7 2 | 1 1 | 7 | | -0.697379 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.006689 |
| 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | 0.006645 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.006689 |
| 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | -0.006645 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.010019 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.007356 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.010019 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.007356 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009321 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009321 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012520 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.024147 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.007949 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.008903 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.019344 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.010669 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.008903 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013871 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014689 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.013355 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.013355 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014689 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012520 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.019344 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.010669 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.008903 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.024147 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.007949 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.008903 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013871 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006733 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006733 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.015096 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023961 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.006001 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009697 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008446 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023961 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008446 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006790 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007860 |
| 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | 0.006162 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007570 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.006001 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.009588 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007288 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007288 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006652 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007914 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.025146 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007914 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008971 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006652 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025146 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008971 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.009101 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.015096 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.006001 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.006001 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009697 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023961 |
| 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | -0.006162 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008446 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023961 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008446 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007570 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006790 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007860 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.009588 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006652 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007914 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006652 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007288 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008971 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007914 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007288 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025146 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.025146 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008971 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.009101 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012520 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.008260 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.008903 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007709 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017434 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.006952 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.007706 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.008903 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006132 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018769 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006136 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006778 |
| 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | 0.006108 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.015831 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013871 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010160 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007437 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007194 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006412 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.010202 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012520 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.007706 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.008903 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007709 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.006952 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.008260 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.008903 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.015831 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013871 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010160 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007437 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.010202 |
| 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | -0.006108 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018769 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006136 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017434 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006132 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007194 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006412 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.005991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3922 %
Double Excitation Contribution : 3.6078 %
||T1||/||T2|| : 5.1689
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 | | 0.692945 |
| 7 2 | 1 1 | 7 | | 0.692945 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.074693 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.074693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037988
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106324 2.893211
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106133 2.888031
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106150 2.888489
Converged root to diff. -0.000017 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.991660932853947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7407 %
Double Excitation Contribution : 2.2593 %
||T1||/||T2|| : 6.5774
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 | | 0.697294 |
| 7 2 | 1 1 | 7 | | -0.697294 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.006710 |
| 5 4 1 1 | 8 1 1 1 | 8 1 | 8 | 0.006641 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.006710 |
| 5 4 1 1 | 1 1 2 1 | 15 1 | 15 | -0.006641 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.010161 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.007415 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.010161 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.007415 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009342 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009342 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012525 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.024691 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.008155 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.008890 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.019786 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.010858 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.008890 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013876 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014736 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.013383 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.013383 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014736 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012525 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.019786 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.010858 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.008890 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.024691 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.008155 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.008890 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013876 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.006740 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.006740 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.015107 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023972 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009702 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008449 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023972 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | -0.008449 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006773 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007864 |
| 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | 0.006166 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007555 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.009666 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007318 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007318 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006655 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | -0.007909 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.025156 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | 0.007909 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008974 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006655 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025156 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008974 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.009105 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.015107 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009702 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023972 |
| 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | -0.006166 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | -0.008449 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023972 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008449 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007555 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006773 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007864 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.009666 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006655 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | 0.007909 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006655 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007318 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008974 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | 0.007909 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007318 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025156 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.025156 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008974 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.009105 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012525 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.008451 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.008890 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | -0.007709 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017450 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.006853 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.008258 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.008890 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006126 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018803 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006130 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006777 |
| 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | 0.006111 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.015625 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013876 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.010159 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007439 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007192 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006419 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.010208 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012525 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.008258 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.008890 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | 0.007709 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.006853 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.008451 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.008890 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.015625 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013876 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.010159 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007439 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.010208 |
| 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | -0.006111 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018803 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006130 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017450 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006126 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007192 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006419 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197728
Printed all double excitations greater than 0.006012
*******************************************************************************
--------------------------
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= 0.716739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.0018933316 -0.0515201729
2 0.0322057142 0.8763620633
3 0.5904457177 16.0668452791
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.099704282378653
@@ 8 2 -109.065605236587245
@@ 8 3 -108.507365233117909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -0.0515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4117 %
Double Excitation Contribution (+/-): 0.1184 % / 0.4699 %
||T1||/||T2|| : 12.9998
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 | | 0.702682 |
| 7 2 | 1 1 | 7 | | 0.702682 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003449 |
| 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003543 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003449 |
| 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003543 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.005913 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.003701 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.005913 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.003701 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005335 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005335 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.003402 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.005713 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003249 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.006930 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.006930 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003249 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003104 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003104 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008543 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.005713 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.003402 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003744 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003744 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007501 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012309 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003229 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004742 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004268 |
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003495 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003278 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007206 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003399 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003853 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003748 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003860 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003257 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004219 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003297 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.011133 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011466 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003202 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003376 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012678 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004112 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.004061 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004716 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003219 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005829 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004046 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004475 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004621 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007501 |
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003495 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003278 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004742 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007206 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012309 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004268 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003860 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003399 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003853 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003748 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003229 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004219 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003257 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003376 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.004061 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003219 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003297 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004046 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.011133 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011466 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003202 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004112 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005829 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004716 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012678 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004475 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004621 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005913 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006314 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012200 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003960 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005042 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004619 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.003420 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.004120 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.005057 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008788 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003188 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.009777 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007032 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004267 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005291 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003808 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003071 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003719 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003270 |
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003349 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005237 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005913 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006314 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008543 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.004120 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.005057 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003960 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004619 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.003420 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012200 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.009777 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007032 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004267 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005291 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003808 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003071 |
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003349 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005237 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008788 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003188 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005042 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003719 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.003068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 0.8764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9916 %
Double Excitation Contribution (+/-): 0.1318 % / 0.8766 %
||T1||/||T2|| : 9.9081
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 | | 0.702203 |
| 7 2 | 1 1 | 7 | | -0.702203 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.039072 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.039072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198989
Printed all double excitations greater than 0.020083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7679 %
Double Excitation Contribution (+/-): 0.8223 % / 97.4099 %
||T1||/||T2|| : 0.1342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 8 1 | 1 2 | 4 | | -0.121261 |
| 8 1 | 3 2 | 6 | | -0.028317 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.680652 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.680652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.026592
Printed all double excitations greater than 0.198224
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= 0.590446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.024209 0.658764
2 0.057134 1.554702
3 0.600920 16.351877
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= 0.600920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.022473 0.611514
2 0.055450 1.508882
3 0.600113 16.329896
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= 0.600113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.022601 0.615000
2 0.055575 1.512286
3 0.600174 16.331563
Converged root to diff. -0.000061 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.497637037191907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4245 %
Double Excitation Contribution (+/-): 0.1093 % / 0.4662 %
||T1||/||T2|| : 13.1438
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 | | 0.702424 |
| 7 2 | 1 1 | 7 | | 0.702424 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003573 |
| 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003544 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003573 |
| 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003544 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006864 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004109 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006864 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004109 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005473 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005473 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.008111 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003431 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007092 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007092 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003431 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003096 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003096 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007675 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.008111 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003796 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003796 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007591 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012405 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003360 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004782 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004292 |
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003552 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003319 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007266 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003337 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003898 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003781 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003813 |
| 6 4 1 2 | 2 2 2 1 | 10 16 | (-) 1921 | 0.003063 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003251 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004464 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003482 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.009840 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.011812 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003405 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012762 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004139 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.004050 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004765 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003241 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005870 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004068 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004499 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004682 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007591 |
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003552 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003319 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004782 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007266 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012405 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004292 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003813 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003337 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003898 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003781 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003360 |
| 7 1 1 2 | 4 5 1 1 | 4 19 | (-) 3555 | 0.003063 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004464 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003251 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003405 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.004050 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003241 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003482 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004068 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.009840 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.011812 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004139 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005870 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004765 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012762 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004499 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004682 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005966 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006377 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009709 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003973 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005170 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004294 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004988 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.008940 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003160 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.008468 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007091 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004268 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005314 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003856 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003096 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003724 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003315 |
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003362 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005286 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005966 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006377 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007675 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004988 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003973 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004294 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009709 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.008468 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007091 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004268 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005314 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003856 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003096 |
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003362 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005286 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.008940 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003160 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005170 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003724 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.003034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.5123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9952 %
Double Excitation Contribution (+/-): 0.1227 % / 0.8821 %
||T1||/||T2|| : 9.9259
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 | | 0.701960 |
| 7 2 | 1 1 | 7 | | -0.701960 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.038933 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.038933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8424 %
Double Excitation Contribution (+/-): 0.8232 % / 97.3344 %
||T1||/||T2|| : 0.1370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 8 1 | 1 2 | 4 | | -0.123764 |
| 8 1 | 3 2 | 6 | | -0.028616 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.679921 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.679921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.027147
Printed all double excitations greater than 0.198149
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= 0.055575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071370 1.942073
2 0.104302 2.838206
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= 0.104302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068899 1.874838
2 0.101746 2.768643
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= 0.101746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069035 1.878545
2 0.101889 2.772533
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= 0.101889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069028 1.878346
2 0.101881 2.772329
Converged root to diff. 0.000007 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.995929725139774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4134 %
Double Excitation Contribution (+/-): 0.0933 % / 0.4933 %
||T1||/||T2|| : 13.0177
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 | | 0.701582 |
| 7 2 | 1 1 | 7 | | 0.701582 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003925 |
| 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003475 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003925 |
| 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003475 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008899 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004964 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008899 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004964 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005791 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005791 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003858 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012437 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004242 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003771 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007309 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007309 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003771 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003086 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003086 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005780 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012437 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004242 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003858 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003944 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003944 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007743 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012497 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003587 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004844 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004325 |
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003631 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003361 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007353 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003168 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003976 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003820 |
| 5 3 2 1 | 1 2 1 2 | 17 9 | (-) 1648 | -0.003078 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003670 |
| 6 4 1 2 | 2 2 2 1 | 10 16 | (-) 1921 | 0.003074 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003559 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003253 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004957 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003821 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006951 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012294 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003081 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003454 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012824 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004179 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.004000 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004847 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003274 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005923 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004097 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004530 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004783 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007743 |
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003631 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003361 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004844 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007353 |
| 8 2 2 1 | 1 2 1 2 | 17 9 | (-) 3168 | -0.003078 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012497 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004325 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003670 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003168 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003976 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003820 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003587 |
| 7 1 1 2 | 4 5 1 1 | 4 19 | (-) 3555 | 0.003074 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003559 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004957 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003253 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003454 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.004000 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003274 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003821 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004097 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006951 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012294 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004179 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005923 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004847 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012824 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004530 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003081 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004783 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.006043 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006461 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004865 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003979 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005312 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003441 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003714 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004887 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009049 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005595 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007161 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004219 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005303 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003891 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003142 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003713 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003356 |
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003371 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005373 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.006043 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006461 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005780 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003714 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004887 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003979 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003441 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004865 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005595 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007161 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004219 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005303 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003891 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003142 |
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003371 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005373 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009049 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005312 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003713 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.003064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9817 %
Double Excitation Contribution (+/-): 0.1069 % / 0.9114 %
||T1||/||T2|| : 9.8590
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 | | 0.701207 |
| 7 2 | 1 1 | 7 | | -0.701207 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.037722 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.037722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.020183
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.069028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070710 1.924115
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.070710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070628 1.921893
Converged root to diff. 0.000082 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.027182682979017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4123 %
Double Excitation Contribution (+/-): 0.0929 % / 0.4949 %
||T1||/||T2|| : 13.0056
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 | | 0.701542 |
| 7 2 | 1 1 | 7 | | 0.701542 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.003939 |
| 5 4 1 1 | 8 1 1 1 | 8 1 | (-) 8 | -0.003471 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.003939 |
| 5 4 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.003471 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008972 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004997 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008972 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004997 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005802 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005802 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004018 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.012577 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004305 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003781 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007311 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007311 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003781 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | -0.003086 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | -0.003086 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005709 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.012577 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004305 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004018 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | 0.003950 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | 0.003950 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007748 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012496 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.003593 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004846 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004325 |
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | -0.003632 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | 0.003361 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | -0.007355 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003162 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003978 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003821 |
| 5 3 2 1 | 1 2 1 2 | 17 9 | (-) 1648 | -0.003080 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003665 |
| 6 4 1 2 | 2 2 2 1 | 10 16 | (-) 1921 | 0.003073 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003587 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003253 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.004974 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.003829 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006847 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.012295 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003080 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003456 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012823 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004180 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | 0.003997 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004849 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003275 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005924 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004097 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004531 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004787 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007748 |
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | -0.003632 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | 0.003361 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004846 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | -0.007355 |
| 8 2 2 1 | 1 2 1 2 | 17 9 | (-) 3168 | -0.003080 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012496 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004325 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003665 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003162 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003978 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003821 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.003593 |
| 7 1 1 2 | 4 5 1 1 | 4 19 | (-) 3555 | 0.003073 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003587 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.004974 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003253 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003456 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | -0.003997 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003275 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.003829 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004097 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006847 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.012295 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004180 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005924 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004849 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012823 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004531 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003080 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004787 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.006045 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006463 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.004687 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | -0.003979 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005313 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003402 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.003896 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004885 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009046 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005496 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007163 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.004216 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.005300 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.003888 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003145 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003712 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003355 |
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | 0.003370 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005376 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.006045 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006463 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005709 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.003896 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004885 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | -0.003979 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003402 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.004687 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005496 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007163 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.004216 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.005300 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.003888 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003145 |
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | 0.003370 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005376 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009046 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005313 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003712 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.003067
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.4784651770
Total MP2 energy: -109.2076571159
Total CC2 energy: -109.2892669957
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5529531 | 15.04662 | 121359.182 | 75.76 |
| ^1Ag | 2 | 0.6143413 | 16.71708 | 134832.340 | 56.20 |
| ^1Ag | 3 | 0.6413335 | 17.45157 | 140756.426 | 80.44 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5085786 | 13.83913 | 111620.092 | 93.32 |
| ^3Ag | 2 | 0.6187847 | 16.83799 | 135807.532 | 95.75 |
| ^3Ag | 3 | 0.6616725 | 18.00502 | 145220.324 | 69.88 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4526364 | 12.31686 | 99342.200 | 70.09 |
| ^1B3u | 2 | 0.6740442 | 18.34168 | 147935.606 | 92.18 |
| ^1B3u | 3 | 0.7238289 | 19.69639 | 158862.088 | 76.35 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4107270 | 11.17645 | 90144.149 | 92.64 |
| ^3B3u | 2 | 0.6539650 | 17.79529 | 143528.727 | 97.38 |
| ^3B3u | 3 | 0.6998158 | 19.04296 | 153591.815 | 86.51 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4526372 | 12.31688 | 99342.373 | 70.09 |
| ^1B2u | 2 | 0.6740446 | 18.34169 | 147935.680 | 92.18 |
| ^1B2u | 3 | 0.7238261 | 19.69631 | 158861.459 | 76.35 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4107291 | 11.17651 | 90144.620 | 92.64 |
| ^3B2u | 2 | 0.6539648 | 17.79529 | 143528.672 | 97.38 |
| ^3B2u | 3 | 0.6998106 | 19.04282 | 153590.673 | 86.51 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6523867 | 17.75234 | 143182.325 | 28.16 |
| ^1B1g | 2 | 0.6606790 | 17.97799 | 145002.273 | 27.52 |
| ^1B1g | 3 | 0.7437469 | 20.23838 | 163233.565 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6596292 | 17.94942 | 144771.883 | 59.71 |
| ^3B1g | 2 | 0.6620567 | 18.01548 | 145304.659 | 62.45 |
| ^3B1g | 3 | 0.7441764 | 20.25007 | 163327.844 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3191964 | 8.68578 | 70055.510 | 96.37 |
| ^1B1u | 2 | 0.3520587 | 9.58001 | 77267.958 | 94.78 |
| ^1B1u | 3 | 0.4163607 | 11.32975 | 91380.607 | 92.64 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1851634 | 5.03855 | 40638.666 | 99.17 |
| ^3B1u | 2 | 0.2390783 | 6.50565 | 52471.622 | 99.14 |
| ^3B1u | 3 | 0.3180619 | 8.65490 | 69806.513 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2717964 | 7.39596 | 59652.411 | 93.11 |
| ^1B2g | 2 | 0.4056444 | 11.03815 | 89028.654 | 96.63 |
| ^1B2g | 3 | 0.6158762 | 16.75884 | 135169.200 | 77.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2366746 | 6.44024 | 51944.078 | 98.10 |
| ^3B2g | 2 | 0.3627973 | 9.87222 | 79624.798 | 99.01 |
| ^3B2g | 3 | 0.6074203 | 16.52875 | 133313.341 | 94.74 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2717964 | 7.39596 | 59652.411 | 93.11 |
| ^1B3g | 2 | 0.4056444 | 11.03815 | 89028.654 | 96.63 |
| ^1B3g | 3 | 0.6158762 | 16.75884 | 135169.200 | 77.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2366746 | 6.44024 | 51944.078 | 98.10 |
| ^3B3g | 2 | 0.3627973 | 9.87222 | 79624.798 | 99.01 |
| ^3B3g | 3 | 0.6074203 | 16.52875 | 133313.341 | 94.74 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2854136 | 7.76650 | 62641.048 | 97.02 |
| ^1Au | 2 | 0.3191966 | 8.68578 | 70055.557 | 96.37 |
| ^1Au | 3 | 0.8750110 | 23.81026 | 192042.722 | 87.10 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2390761 | 6.50559 | 52471.145 | 99.14 |
| ^3Au | 2 | 0.2811554 | 7.65063 | 61706.471 | 98.87 |
| ^3Au | 3 | 0.8733492 | 23.76504 | 191677.983 | 96.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7363138703
2 ^1Ag -108.6749256476
3 ^1Ag -108.6479335261
1 ^3Ag -108.7806884298
2 ^3Ag -108.6704823421
3 ^3Ag -108.6275945090
1 ^1B3u -108.8366306256
2 ^1B3u -108.6152227725
3 ^1B3u -108.5654380562
1 ^3B3u -108.8785400299
2 ^3B3u -108.6353019892
3 ^3B3u -108.5894511895
1 ^1B2u -108.8366298355
2 ^1B2u -108.6152224343
3 ^1B2u -108.5654409235
1 ^3B2u -108.8785378817
2 ^3B2u -108.6353022428
3 ^3B2u -108.5894563926
1 ^1B1g -108.6368803149
2 ^1B1g -108.6285880224
3 ^1B1g -108.5455201444
1 ^3B1g -108.6296377547
2 ^3B1g -108.6272102478
3 ^3B1g -108.5450905769
1 ^1B1u -108.9700706045
2 ^1B1u -108.9372082695
3 ^1B1u -108.8729063112
1 ^3B1u -109.1041036064
2 ^3B1u -109.0501886936
3 ^3B1u -108.9712051168
1 ^1B2g -109.0174706101
2 ^1B2g -108.8836225961
3 ^1B2g -108.6733908005
1 ^3B2g -109.0525923588
2 ^3B2g -108.9264697181
3 ^3B2g -108.6818467157
1 ^1B3g -109.0174706101
2 ^1B3g -108.8836225961
3 ^1B3g -108.6733908005
1 ^3B3g -109.0525923588
2 ^3B3g -108.9264697181
3 ^3B3g -108.6818467157
1 ^1Au -109.0038533764
2 ^1Au -108.9700703889
3 ^1Au -108.4142559643
1 ^3Au -109.0501908678
2 ^3Au -109.0081116223
3 ^3Au -108.4159178383
Total SCF energy: -108.4784651770
Total RSTAR energy: -109.2892669957
Total CCSD energy: -109.0209546695
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1914082 | 5.20848 | 42009.251 | 0.92 |
| ^1Ag | 2 | 0.3563278 | 9.69617 | 78204.906 | 0.74 |
| ^1Ag | 3 | 0.3828266 | 10.41724 | 84020.722 | 2.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3347938 | 9.11020 | 73478.739 | 3.09 |
| ^3Ag | 2 | 0.3887364 | 10.57806 | 85317.786 | 5.32 |
| ^3Ag | 3 | 0.5061122 | 13.77201 | 111078.777 | 94.55 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3070619 | 8.35558 | 67392.290 | 9.71 |
| ^1B3u | 2 | 0.3390427 | 9.22582 | 74411.263 | 0.02 |
| ^1B3u | 3 | 0.3935773 | 10.70978 | 86380.234 | 2.89 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2557640 | 6.95969 | 56133.707 | 1.50 |
| ^3B3u | 2 | 0.3246658 | 8.83461 | 71255.916 | 26.40 |
| ^3B3u | 3 | 0.3523291 | 9.58736 | 77327.299 | 3.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3070617 | 8.35558 | 67392.262 | 9.71 |
| ^1B2u | 2 | 0.3390427 | 9.22582 | 74411.262 | 0.02 |
| ^1B2u | 3 | 0.3935773 | 10.70978 | 86380.226 | 2.89 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2557640 | 6.95969 | 56133.708 | 1.50 |
| ^3B2u | 2 | 0.3246658 | 8.83461 | 71255.916 | 26.40 |
| ^3B2u | 3 | 0.3302986 | 8.98788 | 72492.160 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2600130 | 7.07531 | 57066.253 | 0.02 |
| ^1B1g | 2 | 0.3202365 | 8.71408 | 70283.793 | 2.21 |
| ^1B1g | 3 | 0.3374162 | 9.18156 | 74054.306 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1928101 | 5.24663 | 42316.934 | 0.16 |
| ^3B1g | 2 | 0.2549648 | 6.93794 | 55958.295 | 0.53 |
| ^3B1g | 3 | 0.3507014 | 9.54307 | 76970.050 | 4.52 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1798915 | 4.89510 | 39481.614 | 94.06 |
| ^1B1u | 2 | 0.2441689 | 6.64417 | 53588.884 | 94.45 |
| ^1B1u | 3 | 0.5514964 | 15.00698 | 121039.458 | 88.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | -0.0103870 | -0.28264 | -2279.682 | 99.46 |
| ^3B1u | 2 | 0.0861205 | 2.34346 | 18901.273 | 99.30 |
| ^3B1u | 3 | 0.2074461 | 5.64489 | 45529.148 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1709337 | 4.65134 | 37515.619 | 94.41 |
| ^1B2g | 2 | 0.2692666 | 7.32712 | 59097.188 | 95.52 |
| ^1B2g | 3 | 0.5228770 | 14.22821 | 114758.230 | 54.56 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1220481 | 3.32110 | 26786.459 | 98.90 |
| ^3B2g | 2 | 0.2196021 | 5.97568 | 48197.086 | 99.02 |
| ^3B2g | 3 | 0.5418925 | 14.74565 | 118931.665 | 90.65 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1709337 | 4.65134 | 37515.619 | 94.41 |
| ^1B3g | 2 | 0.2692666 | 7.32712 | 59097.188 | 95.52 |
| ^1B3g | 3 | 0.5228770 | 14.22821 | 114758.230 | 54.56 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1220481 | 3.32110 | 26786.459 | 98.90 |
| ^3B3g | 2 | 0.2196021 | 5.97568 | 48197.086 | 99.02 |
| ^3B3g | 3 | 0.5418925 | 14.74565 | 118931.665 | 90.65 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1559017 | 4.24230 | 34216.477 | 95.95 |
| ^1Au | 2 | 0.1798915 | 4.89510 | 39481.615 | 94.06 |
| ^1Au | 3 | 0.7856978 | 21.37992 | 172440.734 | 71.16 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0861206 | 2.34346 | 18901.278 | 99.30 |
| ^3Au | 2 | 0.1294182 | 3.52165 | 28404.019 | 98.85 |
| ^3Au | 3 | 0.7167385 | 19.50345 | 157305.921 | 4.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8295464366
2 ^1Ag -108.6646268963
3 ^1Ag -108.6381280877
1 ^3Ag -108.6861608976
2 ^3Ag -108.6322182316
3 ^3Ag -108.5148425170
1 ^1B3u -108.7138928002
2 ^1B3u -108.6819120046
3 ^1B3u -108.6273773609
1 ^3B3u -108.7651906773
2 ^3B3u -108.6962888250
3 ^3B3u -108.6686255667
1 ^1B2u -108.7138929277
2 ^1B2u -108.6819120119
3 ^1B2u -108.6273773953
1 ^3B2u -108.7651906726
2 ^3B2u -108.6962888228
3 ^3B2u -108.6906560811
1 ^1B1g -108.7609416881
2 ^1B1g -108.7007181436
3 ^1B1g -108.6835384209
1 ^3B1g -108.8281445286
2 ^3B1g -108.7659899166
3 ^3B1g -108.6702533136
1 ^1B1u -108.8410631987
2 ^1B1u -108.7767857458
3 ^1B1u -108.4694583165
1 ^3B1u -109.0313416638
2 ^3B1u -108.9348341319
3 ^3B1u -108.8135086051
1 ^1B2g -108.8500209290
2 ^1B2g -108.7516880661
3 ^1B2g -108.4980776942
1 ^3B2g -108.8989065828
2 ^3B2g -108.8013525834
3 ^3B2g -108.4790621278
1 ^1B3g -108.8500209290
2 ^1B3g -108.7516880661
3 ^1B3g -108.4980776942
1 ^3B3g -108.8989065828
2 ^3B3g -108.8013525834
3 ^3B3g -108.4790621278
1 ^1Au -108.8650529256
2 ^1Au -108.8410631952
3 ^1Au -108.2352568692
1 ^3Au -108.9348341087
2 ^3Au -108.8915364356
3 ^3Au -108.3042161487
Total SCF energy: -108.4784651770
Total RSTAR energy: -109.0209546695
Total CC3 energy: -109.0978109508
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1435074 | 3.90503 | 31496.228 | 0.71 |
| ^1Ag | 2 | 0.2221808 | 6.04585 | 48763.042 | 0.02 |
| ^1Ag | 3 | 0.2681630 | 7.29709 | 58854.982 | 1.61 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1485364 | 4.04188 | 32599.981 | 0.18 |
| ^3Ag | 2 | 0.2575194 | 7.00746 | 56518.974 | 2.48 |
| ^3Ag | 3 | 0.3288221 | 8.94770 | 72168.102 | 4.36 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2425254 | 6.59945 | 53228.180 | 5.15 |
| ^1B3u | 2 | 0.2819987 | 7.67357 | 61891.556 | 0.02 |
| ^1B3u | 3 | 0.3276651 | 8.91622 | 71914.177 | 0.44 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1871474 | 5.09254 | 41074.111 | 1.52 |
| ^3B3u | 2 | 0.2586202 | 7.03741 | 56760.575 | 10.10 |
| ^3B3u | 3 | 0.2754419 | 7.49515 | 60452.504 | 0.14 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2425254 | 6.59945 | 53228.180 | 5.15 |
| ^1B2u | 2 | 0.2819987 | 7.67357 | 61891.556 | 0.02 |
| ^1B2u | 3 | 0.3276651 | 8.91622 | 71914.177 | 0.44 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1871474 | 5.09254 | 41074.111 | 1.52 |
| ^3B2u | 2 | 0.2586205 | 7.03742 | 56760.649 | 10.10 |
| ^3B2u | 3 | 0.2754432 | 7.49519 | 60452.791 | 0.14 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2221806 | 6.04584 | 48762.997 | 0.02 |
| ^1B1g | 2 | 0.2681574 | 7.29693 | 58853.745 | 0.88 |
| ^1B1g | 3 | 0.2845818 | 7.74387 | 62458.493 | 0.36 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1485343 | 4.04182 | 32599.511 | 0.18 |
| ^3B1g | 2 | 0.2007008 | 5.46135 | 44048.733 | 0.51 |
| ^3B1g | 3 | 0.3048329 | 8.29493 | 66903.094 | 1.81 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1215844 | 3.30848 | 26684.692 | 96.61 |
| ^1B1u | 2 | 0.1268471 | 3.45168 | 27839.718 | 96.39 |
| ^1B1u | 3 | 0.3419951 | 9.30616 | 75059.238 | 92.84 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0105168 | 0.28618 | 2308.164 | 99.38 |
| ^3B1u | 2 | 0.0706359 | 1.92210 | 15502.794 | 99.41 |
| ^3B1u | 3 | 0.1937909 | 5.27332 | 42532.182 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1409600 | 3.83572 | 30937.150 | 95.77 |
| ^1B2g | 2 | 0.2304691 | 6.27138 | 50582.125 | 96.32 |
| ^1B2g | 3 | 0.4612461 | 12.55115 | 101231.826 | 35.78 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1052912 | 2.86512 | 23108.754 | 99.03 |
| ^3B2g | 2 | 0.1960225 | 5.33404 | 43021.969 | 99.10 |
| ^3B2g | 3 | 0.4857966 | 13.21920 | 106620.029 | 21.05 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1409600 | 3.83572 | 30937.150 | 95.77 |
| ^1B3g | 2 | 0.2304691 | 6.27138 | 50582.125 | 96.32 |
| ^1B3g | 3 | 0.4612461 | 12.55115 | 101231.826 | 35.78 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1052912 | 2.86512 | 23108.754 | 99.03 |
| ^3B3g | 2 | 0.1960225 | 5.33404 | 43021.969 | 99.10 |
| ^3B3g | 3 | 0.4857966 | 13.21920 | 106620.029 | 21.05 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1061500 | 2.88849 | 23297.236 | 97.74 |
| ^1Au | 2 | 0.1268451 | 3.45163 | 27839.281 | 96.39 |
| ^1Au | 3 | 0.7069179 | 19.23621 | 155150.538 | 3.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0706283 | 1.92189 | 15501.113 | 99.41 |
| ^3Au | 2 | 0.1018812 | 2.77233 | 22360.344 | 98.98 |
| ^3Au | 3 | 0.6001739 | 16.33156 | 131722.947 | 1.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9543035738
2 ^1Ag -108.8756301829
3 ^1Ag -108.8296479175
1 ^3Ag -108.9492745076
2 ^3Ag -108.8402915559
3 ^3Ag -108.7689888811
1 ^1B3u -108.8552855142
2 ^1B3u -108.8158122681
3 ^1B3u -108.7701458488
1 ^3B3u -108.9106635278
2 ^3B3u -108.8391907413
3 ^3B3u -108.8223690720
1 ^1B2u -108.8552855142
2 ^1B2u -108.8158122681
3 ^1B2u -108.7701458488
1 ^3B2u -108.9106635283
2 ^3B2u -108.8391904031
3 ^3B2u -108.8223677656
1 ^1B1g -108.8756303861
2 ^1B1g -108.8296535533
3 ^1B1g -108.8132291143
1 ^3B1g -108.9492766501
2 ^3B1g -108.8971101538
3 ^3B1g -108.7929780205
1 ^1B1u -108.9762265469
2 ^1B1u -108.9709638605
3 ^1B1u -108.7558158945
1 ^3B1u -109.0872941812
2 ^3B1u -109.0271750230
3 ^3B1u -108.9040200700
1 ^1B2g -108.9568509238
2 ^1B2g -108.8673418287
3 ^1B2g -108.6365648106
1 ^3B2g -108.9925197183
2 ^3B2g -108.9017884352
3 ^3B2g -108.6120143504
1 ^1B3g -108.9568509238
2 ^1B3g -108.8673418287
3 ^1B3g -108.6365648106
1 ^3B3g -108.9925197183
2 ^3B3g -108.9017884352
3 ^3B3g -108.6120143504
1 ^1Au -108.9916609329
2 ^1Au -108.9709658528
3 ^1Au -108.3908930792
1 ^3Au -109.0271826830
2 ^3Au -108.9959297251
3 ^3Au -108.4976370372
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 10855.537 2620.371
Date and time (Linux) : Wed Oct 9 10:19:49 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 0 minutes 56 seconds
Total wall time used in DALTON: 43 minutes 41 seconds
Date and time (Linux) : Wed Oct 9 10:19:49 2019
Host name : nazare087.cluster
Reference in New Issue Copy Permalink