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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 09:21:14 2019
Host name : nazare014.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 1.700
*******************************************************************
*********** 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 0.85000000 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 0.8500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
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: 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.666221 0.000000 1.000000 0.000000
IC 5.666221 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 89191.55 MHz ( 2.975110 cm-1)
@ Nuclear repulsion energy : 28.823529411765 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 0.31 seconds
Total CPU time used in HERMIT: 0.33 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.760481 -1.421138 -0.420211
Huckel EHT eigenvalues for symmetry : 2
-0.690547
Huckel EHT eigenvalues for symmetry : 3
-0.690547
Huckel EHT eigenvalues for symmetry : 5
-15.721228 -0.794022 -0.160519
Huckel EHT eigenvalues for symmetry : 6
-0.326853
Huckel EHT eigenvalues for symmetry : 7
-0.326853
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:21:14 2019
Host name : nazare014.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 -108.279369346 3.94D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995703
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.810227323 9.21D-01 -5.31D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.972234
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.838638455 1.53D-01 -2.84D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983283
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.840371345 3.28D-02 -1.73D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982746
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.840468960 3.80D-03 -9.76D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982958
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.840470433 3.69D-04 -1.47D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982950
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.840470445 5.86D-05 -1.15D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982954
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.840470445 6.86D-06 -4.26D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.982954
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.840470445 4.54D-07 -4.55D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.840470445396 4.54D-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 -15.61119525 -1.61170389 -0.64933240 0.42053790 0.51680284
1.04538919 1.53914638 2.00832463 3.22379714 3.92494171
4.41371191 4.83828574 5.83394599 8.27996630 9.62949457
11.84628319
2 B3u -0.71593233 0.49208226 1.47545073 2.50646724 3.86951189
4.25279524 5.38514529 5.79640547
3 B2u -0.71593233 0.49208226 1.47545073 2.50646724 3.86951189
4.25279524 5.38514529 5.79640547
4 B1g 1.04538919 3.92494171 4.83828574
5 B1u -15.59621449 -0.70848097 0.43123024 0.77410206 1.42634748
1.59010175 1.97621638 2.86123524 4.67127344 4.88664354
5.49597515 5.86241970 6.42189197 11.91683338 12.08761234
39.78880046
6 B2g 0.26453059 0.76489443 1.95010954 3.50909484 4.62290014
4.63508415 6.62579998 7.89969459
7 B3g 0.26453059 0.76489443 1.95010954 3.50909484 4.62290014
4.63508415 6.62579998 7.89969459
8 Au 1.59010175 4.88664354 5.86241970
E(LUMO) : 0.26453059 au (symmetry 7)
- E(HOMO) : -0.64933240 au (symmetry 1)
------------------------------------------
gap : 0.91386299 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.150 0.030
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.840470445396
@ Nuclear repulsion: 28.823529411765
@ Electronic energy: -137.663999857161
@ Final gradient norm: 0.000000453871
Date and time (Linux) : Wed Oct 9 09:21:14 2019
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7030 -0.0456 0.0182 0.0531 0.0543 -0.0000 0.1666
2 N :s -0.0075 0.6110 0.2560 -0.1006 0.1895 0.0000 1.0263
3 N :s 0.0055 -0.0142 -0.0169 -0.5468 0.1488 0.0000 -0.9426
4 N :s -0.0004 -0.1530 0.2159 2.0958 0.0292 0.0000 1.2636
5 N :pz -0.0071 -0.4859 0.7479 -0.1514 -0.1644 -0.0000 -0.2905
6 N :pz 0.0037 0.1515 -0.1189 -0.1259 -0.6419 0.0000 0.8490
7 N :pz 0.0028 0.1465 -0.1161 -0.1429 1.6334 -0.0000 -1.1455
8 N :dxx 0.0003 -0.0060 0.0047 -0.0603 -0.0033 0.0013 -0.1064
9 N :dyy 0.0003 -0.0060 0.0047 -0.0603 -0.0033 -0.0013 -0.1064
10 N :dzz 0.0012 0.0165 -0.0137 -0.0671 0.0304 0.0000 -0.0981
11 N :dxx 0.0014 -0.0104 -0.0031 -0.4012 0.0863 -0.2884 -0.8130
12 N :dyy 0.0014 -0.0104 -0.0031 -0.4012 0.0863 0.2884 -0.8130
13 N :dzz 0.0010 -0.0045 -0.0085 -0.4619 -0.0793 -0.0000 0.0097
14 N :fxxz 0.0001 -0.0032 0.0012 0.0062 0.0405 0.0006 -0.0247
15 N :fyyz 0.0001 -0.0032 0.0012 0.0062 0.0405 -0.0006 -0.0247
16 N :fzzz -0.0000 -0.0069 0.0040 0.0102 0.0702 -0.0000 -0.1007
Orbital 8 9 10 11 12 13
1 N :s 0.5459 -0.2526 0.0000 -0.3527 0.0000 0.9065
2 N :s 2.4870 -1.0968 0.0000 -1.2522 0.0000 2.8093
3 N :s -0.2476 -0.3455 -0.0000 1.1915 -0.0000 -1.4061
4 N :s 0.1706 0.9171 0.0000 -0.0789 -0.0000 -0.1437
5 N :pz 1.1051 1.9153 0.0000 -0.3373 -0.0000 0.3570
6 N :pz -1.8292 -3.6568 -0.0000 -1.1759 0.0000 -4.4020
7 N :pz 0.4679 -0.7467 -0.0000 0.9081 -0.0000 0.1552
8 N :dxx -0.0645 -0.0136 0.1610 -0.0622 0.3757 -0.1281
9 N :dyy -0.0645 -0.0136 -0.1610 -0.0622 -0.3757 -0.1281
10 N :dzz -0.0621 -0.0736 -0.0000 0.4685 -0.0000 -0.4193
11 N :dxx -0.3083 -0.3035 -0.1272 0.4635 -0.1413 -0.5376
12 N :dyy -0.3083 -0.3035 0.1272 0.4635 0.1413 -0.5376
13 N :dzz -1.0000 0.6135 -0.0000 -0.3526 -0.0000 -0.0693
14 N :fxxz 0.1096 0.1465 -0.2583 0.1171 0.1604 0.6384
15 N :fyyz 0.1096 0.1465 0.2583 0.1171 -0.1604 0.6384
16 N :fzzz 0.2017 0.3533 -0.0000 0.3792 -0.0000 0.6388
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6744 -0.0656 -0.0619 -2.8755 -0.0000 -0.8609 -0.4093
2 N :px -0.0417 -0.9621 0.7310 4.5264 0.0000 0.9169 4.1446
3 N :px -0.0888 0.7956 -0.1730 0.3645 -0.0000 0.2120 -0.3260
4 N :dxz -0.0292 0.0255 -0.0060 0.0498 -0.0000 -0.6736 -0.2122
5 N :dxz -0.0358 0.0337 0.7432 -0.0209 0.0000 0.4391 0.1291
6 N :fxxx -0.0006 0.0708 -0.0321 -0.3206 -0.1314 -0.0556 -0.6120
7 N :fxyy -0.0006 0.0708 -0.0321 -0.3206 0.3943 -0.0556 -0.6120
8 N :fxzz 0.0066 0.0695 -0.0388 -0.3925 -0.0000 0.0483 -0.6875
Orbital 8
1 N :px 1.3111
2 N :px -2.1638
3 N :px -0.2951
4 N :dxz -0.4402
5 N :dxz 0.4352
6 N :fxxx 0.3856
7 N :fxyy 0.3856
8 N :fxzz -0.2966
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6744 -0.0656 -0.0619 -2.8755 -0.0000 -0.8609 -0.4093
2 N :py -0.0417 -0.9621 0.7310 4.5264 0.0000 0.9169 4.1446
3 N :py -0.0888 0.7956 -0.1730 0.3645 -0.0000 0.2120 -0.3260
4 N :dyz -0.0292 0.0255 -0.0060 0.0498 -0.0000 -0.6736 -0.2122
5 N :dyz -0.0358 0.0337 0.7432 -0.0209 0.0000 0.4391 0.1291
6 N :fxxy -0.0006 0.0708 -0.0321 -0.3206 0.3943 -0.0556 -0.6120
7 N :fyyy -0.0006 0.0708 -0.0321 -0.3206 -0.1314 -0.0556 -0.6120
8 N :fyzz 0.0066 0.0695 -0.0388 -0.3925 0.0000 0.0483 -0.6875
Orbital 8
1 N :py 1.3111
2 N :py -2.1638
3 N :py -0.2951
4 N :dyz -0.4402
5 N :dyz 0.4352
6 N :fxxy 0.3856
7 N :fyyy 0.3856
8 N :fyzz -0.2966
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0027 -0.3220 0.7514
2 N :dxy 0.5768 0.2543 -0.2826
3 N :fxyz -0.0012 0.5166 0.3208
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7056 -0.0005 -0.0337 0.0644 0.0665 -0.0000 -0.1795
2 N :s -0.0044 0.5986 -0.3894 0.0835 -0.1905 -0.0000 -1.1433
3 N :s 0.0053 -0.0000 -0.1331 -0.8687 0.0139 -0.0000 1.7480
4 N :s -0.0047 0.0367 -9.0504 23.8041 10.6391 0.0000 -13.2760
5 N :pz -0.0063 0.3701 -0.0560 -0.1628 0.2877 -0.0000 -0.7078
6 N :pz 0.0025 -0.0196 0.0327 -1.2230 -0.2266 -0.0000 0.0297
7 N :pz 0.0027 -0.0129 4.1710 -7.0893 -3.8635 -0.0000 3.3740
8 N :dxx 0.0002 0.0021 -0.0209 -0.0925 -0.0130 0.0126 0.1926
9 N :dyy 0.0002 0.0021 -0.0209 -0.0925 -0.0130 -0.0126 0.1926
10 N :dzz 0.0015 -0.0014 -0.0021 -0.0538 0.0266 0.0000 0.1489
11 N :dxx 0.0015 0.0062 -0.0175 -0.8566 -0.3421 -0.5243 1.4768
12 N :dyy 0.0015 0.0062 -0.0175 -0.8566 -0.3421 0.5243 1.4768
13 N :dzz 0.0020 -0.0018 -0.2039 -0.4733 0.4791 -0.0000 1.3906
14 N :fxxz 0.0000 0.0013 0.0181 0.0354 -0.0267 0.0199 -0.0349
15 N :fyyz 0.0000 0.0013 0.0181 0.0354 -0.0267 -0.0199 -0.0349
16 N :fzzz -0.0004 0.0013 0.0228 0.0041 -0.0452 0.0000 -0.0272
Orbital 8 9 10 11 12
1 N :s -0.3118 -0.2426 0.0000 -0.0463 -0.0000
2 N :s -1.7759 -0.3762 -0.0000 -0.2357 -0.0000
3 N :s 0.1622 3.0242 0.0000 0.5694 -0.0000
4 N :s -8.8505 -3.5476 -0.0000 3.3150 -0.0000
5 N :pz 1.8210 1.1549 0.0000 -0.8132 -0.0000
6 N :pz -0.9234 -3.6628 -0.0000 -0.5300 0.0000
7 N :pz 2.4516 -0.1127 0.0000 -0.7268 0.0000
8 N :dxx -0.0340 0.3542 -0.3507 0.1075 -0.2607
9 N :dyy -0.0340 0.3542 0.3507 0.1075 0.2607
10 N :dzz 0.1846 0.4093 -0.0000 0.0111 0.0000
11 N :dxx 0.6531 1.0064 0.3826 -0.2461 -0.1417
12 N :dyy 0.6531 1.0064 -0.3826 -0.2461 0.1417
13 N :dzz -0.1827 1.8887 0.0000 0.2601 -0.0000
14 N :fxxz 0.1505 -0.0274 -0.2651 0.4977 0.5304
15 N :fyyz 0.1505 -0.0274 0.2651 0.4977 -0.5304
16 N :fzzz 0.0727 -0.1893 0.0000 -0.1368 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.5920 -0.4133 0.6905 -3.3981 -0.0630 -0.0000 -2.7850
2 N :px -0.1117 -0.6078 1.3073 6.3168 1.2636 0.0000 10.4455
3 N :px 0.9155 1.9969 1.1964 0.7892 0.9372 0.0000 0.3595
4 N :dxz 0.0144 -0.0176 -0.0479 -0.0523 0.1376 0.0000 -0.1464
5 N :dxz -0.0614 -0.4707 -2.3721 -1.4242 -1.9794 -0.0000 -1.9796
6 N :fxxx 0.0128 0.0453 0.0018 -0.2808 0.0211 -0.1620 -1.0217
7 N :fxyy 0.0128 0.0453 0.0018 -0.2808 0.0211 0.4860 -1.0217
8 N :fxzz 0.0212 0.1028 0.1922 -0.2646 0.8074 -0.0000 -0.5033
Orbital 8
1 N :px 1.0214
2 N :px -0.3979
3 N :px 0.2077
4 N :dxz -1.4171
5 N :dxz -1.1545
6 N :fxxx 0.1150
7 N :fxyy 0.1150
8 N :fxzz 1.0606
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.5920 -0.4133 0.6905 -3.3981 -0.0630 -0.0000 -2.7850
2 N :py -0.1117 -0.6078 1.3073 6.3168 1.2636 0.0000 10.4455
3 N :py 0.9155 1.9969 1.1964 0.7892 0.9372 0.0000 0.3595
4 N :dyz 0.0144 -0.0176 -0.0479 -0.0523 0.1376 0.0000 -0.1464
5 N :dyz -0.0614 -0.4707 -2.3721 -1.4242 -1.9794 -0.0000 -1.9796
6 N :fxxy 0.0128 0.0453 0.0018 -0.2808 0.0211 0.4860 -1.0217
7 N :fyyy 0.0128 0.0453 0.0018 -0.2808 0.0211 -0.1620 -1.0217
8 N :fyzz 0.0212 0.1028 0.1922 -0.2646 0.8074 -0.0000 -0.5033
Orbital 8
1 N :py 1.0214
2 N :py -0.3979
3 N :py 0.2077
4 N :dyz -1.4171
5 N :dyz -1.1545
6 N :fxxy 0.1150
7 N :fyyy 0.1150
8 N :fyzz 1.0606
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0252 -0.7014 0.5214
2 N :dxy 1.0487 0.7652 0.2834
3 N :fxyz -0.0398 -0.5302 -1.0608
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:21:14 2019
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 -15.6112
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5962
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 : -109.1723957911856928
Iter. 1: Coupled cluster CC2 energy : -109.1723230851980873
Iter. 2: Coupled cluster CC2 energy : -109.1748151452311220
Iter. 3: Coupled cluster CC2 energy : -109.1750918931978731
Iter. 4: Coupled cluster CC2 energy : -109.1750507047115946
Iter. 5: Coupled cluster CC2 energy : -109.1750499227352265
Iter. 6: Coupled cluster CC2 energy : -109.1750509602062920
Iter. 7: Coupled cluster CC2 energy : -109.1750509366091677
Iter. 8: Coupled cluster CC2 energy : -109.1750509031091099
Iter. 9: Coupled cluster CC2 energy : -109.1750509048069517
CC2 energy converged to within 0.10D-07 is -109.175050904807
Final 2-norm of the CC vector function: 2.37069969D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8404704454
Total MP2 energy: -109.1723957912
Total CC2 energy: -109.1750509048
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7085519923 19.2806804965
2 0.7839966677 21.3336345432
3 0.8164175281 22.2158510326
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.466498912457823
@@ 1 2 -108.391054237140750
@@ 1 3 -108.358633376715858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5279 %
Double Excitation Contribution : 4.4721 %
||T1||/||T2|| : 4.6218
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 | | 0.958854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.045481 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.081308 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.046398 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.081308 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.046398 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | -0.047573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195477
Printed all double excitations greater than 0.042295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9644 %
Double Excitation Contribution : 3.0356 %
||T1||/||T2|| : 5.6518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.587146 |
| 2 2 | 1 1 | 27 | | -0.268640 |
| 3 3 | 1 1 | 34 | | -0.268640 |
| 5 5 | 1 1 | 41 | | 0.674842 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.037789 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.052852 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.037741 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.037741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196941
Printed all double excitations greater than 0.034846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9370 %
Double Excitation Contribution : 6.0630 %
||T1||/||T2|| : 3.9362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.715662 |
| 5 5 | 1 1 | 41 | | -0.647122 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.085577 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.085577 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.080680 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.080680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193842
Printed all double excitations greater than 0.049246
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6494253191 17.6717618743
2 0.7316512940 19.9092444680
3 0.8112626130 22.0755786582
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.525625585686200
@@ 1 2 -108.443399610836195
@@ 1 3 -108.363788291781233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9393 %
Double Excitation Contribution (+/-): 0.3549 % / 0.7058 %
||T1||/||T2|| : 9.6578
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 | | 0.937069 |
| 5 5 | 1 1 | 41 | | 0.240055 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.023491 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.023491 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.033312 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.033312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198936
Printed all double excitations greater than 0.020598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0094 %
Double Excitation Contribution (+/-): 0.2785 % / 0.7122 %
||T1||/||T2|| : 9.9972
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 | | -0.250918 |
| 1 1 | 2 2 | 15 | | 0.669983 |
| 5 5 | 1 1 | 41 | | 0.683710 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.019991 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.019991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7413 %
Double Excitation Contribution (+/-): 0.7505 % / 1.5082 %
||T1||/||T2|| : 6.5782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.703693 |
| 2 2 | 1 1 | 27 | | -0.205768 |
| 3 3 | 1 1 | 34 | | -0.205768 |
| 5 5 | 1 1 | 41 | | -0.611321 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | -0.030768 |
| 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | -0.030768 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.033286 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.043370 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.033286 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.043370 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | -0.038108 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | -0.038108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197728
Printed all double excitations greater than 0.030058
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5796286951 15.7724991221
2 0.7490443604 20.3825338800
3 0.8033697142 21.8608019560
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.595422209686063
@@ 2 2 -108.426006544449066
@@ 2 3 -108.371681190597897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3375 %
Double Excitation Contribution : 4.6625 %
||T1||/||T2|| : 4.5219
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 | | 0.958897 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.107677 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.049847 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.084462 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.046997 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | -0.048028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195282
Printed all double excitations greater than 0.043186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9195 %
Double Excitation Contribution : 4.0805 %
||T1||/||T2|| : 4.8484
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 | | 0.971841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.061867 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.045792 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.073762 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.043292 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.074824 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.040400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0306 %
Double Excitation Contribution : 2.9694 %
||T1||/||T2|| : 5.7164
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 | | 0.978546 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 2 2 | 11 21 | 771 | -0.034836 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.071019 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.052658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.034464
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4800256553 13.0621625365
2 0.7286356554 19.8271847691
3 0.7906640702 21.5150637949
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.695025249524960
@@ 2 2 -108.446415249373501
@@ 2 3 -108.384386834617302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9756 %
Double Excitation Contribution (+/-): 0.2639 % / 0.7605 %
||T1||/||T2|| : 9.8292
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 | | 0.965422 |
| 6 5 | 2 1 | 32 | | -0.225923 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.026905 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.026949 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.037871 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021703 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.023439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8121 %
Double Excitation Contribution (+/-): 0.3639 % / 0.8240 %
||T1||/||T2|| : 9.1204
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 | | 0.318862 |
| 2 1 | 1 2 | 8 | | 0.933329 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.029199 |
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | -0.024007 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.035304 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0046 %
Double Excitation Contribution (+/-): 0.2741 % / 0.7213 %
||T1||/||T2|| : 9.9732
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 | | 0.931884 |
| 2 1 | 1 2 | 8 | | -0.321403 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.023054 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.024764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019954
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5796286951 15.7724991221
2 0.7490443604 20.3825338800
3 0.8033697142 21.8608019560
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.595422209686063
@@ 3 2 -108.426006544449081
@@ 3 3 -108.371681190597897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3375 %
Double Excitation Contribution : 4.6625 %
||T1||/||T2|| : 4.5219
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 | | 0.958897 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.084462 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.046997 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.107677 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.049847 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | -0.048028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195282
Printed all double excitations greater than 0.043186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9195 %
Double Excitation Contribution : 4.0805 %
||T1||/||T2|| : 4.8484
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 | | 0.971841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.061867 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | -0.045792 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.074824 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.043172 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.073762 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.040400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0306 %
Double Excitation Contribution : 2.9694 %
||T1||/||T2|| : 5.7164
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 | | 0.978546 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.071019 |
| 1 1 3 1 | 4 12 1 2 | 21 25 | 933 | -0.034836 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.052658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197008
Printed all double excitations greater than 0.034464
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4800256553 13.0621625365
2 0.7286356554 19.8271847691
3 0.7906640702 21.5150637949
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.695025249524960
@@ 3 2 -108.446415249373516
@@ 3 3 -108.384386834617302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9756 %
Double Excitation Contribution (+/-): 0.2639 % / 0.7605 %
||T1||/||T2|| : 9.8292
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 | | 0.965422 |
| 7 5 | 2 1 | 32 | | -0.225923 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.037871 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021703 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.026905 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.023439 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.026949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8121 %
Double Excitation Contribution (+/-): 0.3639 % / 0.8240 %
||T1||/||T2|| : 9.1204
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 | | 0.318862 |
| 3 1 | 1 2 | 8 | | 0.933329 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.029199 |
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | -0.024007 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.034844 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.035304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0046 %
Double Excitation Contribution (+/-): 0.2741 % / 0.7213 %
||T1||/||T2|| : 9.9732
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 | | 0.931884 |
| 3 1 | 1 2 | 8 | | -0.321403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.023054 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.024764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019954
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8609208778 23.4268487812
2 0.8649395988 23.5362037423
3 1.2179587608 33.1423437926
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.314130026968911
@@ 4 2 -108.310111305971319
@@ 4 3 -107.957092143985477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3191 %
Double Excitation Contribution : 2.6809 %
||T1||/||T2|| : 6.0250
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 | | 0.696582 |
| 3 2 | 1 1 | 7 | | 0.696582 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.041041 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.038528 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.038528 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.041041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4597 %
Double Excitation Contribution : 2.5403 %
||T1||/||T2|| : 6.1940
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 | | 0.697094 |
| 3 2 | 1 1 | 7 | | -0.697094 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.035886 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.035886 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.035886 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.035886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.197443
Printed all double excitations greater than 0.031877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9851 %
Double Excitation Contribution : 4.0149 %
||T1||/||T2|| : 4.8895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.978459 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.062507 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.070943 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.041419 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.070943 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.041419 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | -0.043207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195944
Printed all double excitations greater than 0.040075
*******************************************************************************
--------------------------
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. 14
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8467577195 23.0414496391
2 0.8660711875 23.5669958368
3 1.2045611166 32.7777753473
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.328293185269473
@@ 4 2 -108.308979717286803
@@ 4 3 -107.970489788240087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2572 %
Double Excitation Contribution (+/-): 0.1814 % / 0.5614 %
||T1||/||T2|| : 11.5597
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 | | 0.703005 |
| 3 2 | 1 1 | 7 | | 0.703005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 9 1 | (-) 9 | -0.003499 |
| 3 2 1 1 | 1 2 1 2 | 1 9 | (-) 305 | 0.003499 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006800 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004948 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005192 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007824 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004045 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.004532 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005133 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.008856 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.005078 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009307 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.003987 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005192 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007824 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.004532 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004045 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004948 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006800 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004880 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.007668 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009755 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.007668 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004880 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.008346 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.010951 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005133 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.008856 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.009307 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.005078 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.003987 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.008346 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.010951 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.004087 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.003897 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005241 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | 0.003614 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.004214 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.006122 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | -0.003495 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.016503 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004626 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.004762 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.004153 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.004536 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.015242 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.006050 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.011033 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.009794 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.011347 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005057 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.005806 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007950 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005301 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.008659 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.011894 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005038 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.006215 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.004699 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003772 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.006050 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.011033 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.009794 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011347 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.004153 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.004536 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | -0.004087 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.003897 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005057 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.005806 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.008659 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.011894 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005038 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.006215 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004699 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.003772 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004626 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.004762 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.005241 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | -0.003614 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004214 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006122 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.003495 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.015242 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005301 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.016503 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007950 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.003578 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.003751 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008678 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.003821 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.003578 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.003741 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.003751 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008678 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.003821 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.003741 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004195 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004195 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007693 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.009065 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.004931 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.003496 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.011362 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.005931 |
| 6 5 3 1 | 5 4 1 2 | 19 18 | (-) 4730 | -0.003488 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.003865 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.003496 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007693 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.011362 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.005931 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.009065 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.004931 |
| 4 6 5 2 | 3 8 1 1 | 25 36 | (-) 5186 | -0.003488 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.003865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199256
Printed all double excitations greater than 0.003447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1741 %
Double Excitation Contribution (+/-): 0.1875 % / 0.6384 %
||T1||/||T2|| : 10.9580
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 | | 0.703214 |
| 3 2 | 1 1 | 7 | | -0.703214 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.019391 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8772 %
Double Excitation Contribution (+/-): 0.3108 % / 0.8120 %
||T1||/||T2|| : 9.3842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.990596 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.025079 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.025079 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.034870 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.034870 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | 0.021446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021193
*******************************************************************************
--------------------------
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 0.5733260421 15.6009952094
2 0.6916265861 18.8201167647
3 0.7290120669 19.8374274462
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.601724862699271
@@ 5 2 -108.483424318687838
@@ 5 3 -108.446038837902748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8942 %
Double Excitation Contribution : 2.1058 %
||T1||/||T2|| : 6.8182
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 | | -0.684070 |
| 7 3 | 1 1 | 37 | | 0.684070 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.034247 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.034247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8777 %
Double Excitation Contribution : 3.1223 %
||T1||/||T2|| : 5.5702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.556164 |
| 5 1 | 1 2 | 15 | | 0.415079 |
| 6 2 | 1 1 | 29 | | 0.485161 |
| 7 3 | 1 1 | 37 | | 0.485161 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.046635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196853
Printed all double excitations greater than 0.035340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0088 %
Double Excitation Contribution : 4.9912 %
||T1||/||T2|| : 4.3629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.401995 |
| 5 1 | 1 2 | 15 | | 0.841312 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.053239 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.055936 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.076002 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.050517 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.050517 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.076002 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.046566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.194945
Printed all double excitations greater than 0.044682
*******************************************************************************
--------------------------
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 0.4824181559 13.1272657909
2 0.5225829138 14.2202044495
3 0.6772154318 18.4279693083
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.692632748877230
@@ 5 2 -108.652467990988740
@@ 5 3 -108.497835472980611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5309 %
Double Excitation Contribution (+/-): 0.1443 % / 0.3248 %
||T1||/||T2|| : 14.5658
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 | | 0.671152 |
| 6 2 | 2 1 | 30 | | -0.202639 |
| 7 3 | 1 1 | 37 | | 0.671152 |
| 7 3 | 2 1 | 38 | | -0.202639 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003045 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003096 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003096 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003045 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.004272 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009653 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.003107 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.004204 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003004 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003500 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.003494 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005467 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003235 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003834 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003690 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | -0.003289 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006117 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.002958 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.003941 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004408 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.005752 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003673 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011865 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003648 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003235 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003834 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003690 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | -0.003289 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004408 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005752 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.003673 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006117 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.002958 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003941 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003414 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.002746 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.003817 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009653 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.008740 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.003107 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.004204 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006814 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003905 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.003494 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004046 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003551 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011865 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004272 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003648 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005467 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003004 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.003500 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003439 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004174 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003439 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004174 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003954 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002787 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003121 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003187 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.002850 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.002773 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.006163 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.006163 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008274 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003198 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008274 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003198 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.002773 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004531 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003831 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003104 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004211 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003225 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.007904 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.004564 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004059 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.002916 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004703 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.006295 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.002759 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.002816 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.007904 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.002816 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007328 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003225 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003942 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003209 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003954 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002787 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003121 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003187 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002850 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008274 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003198 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.002773 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.006163 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.002773 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008274 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003198 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004531 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003831 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003104 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.006163 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.007904 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.002816 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003225 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004211 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007328 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003225 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004564 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004059 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.002916 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004703 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006295 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.002759 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.007904 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.002816 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003942 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003209 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003834 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003834 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.003817 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.008740 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006814 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003905 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004046 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003551 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003414 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.002746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199530
Printed all double excitations greater than 0.002740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5053 %
Double Excitation Contribution (+/-): 0.1250 % / 0.3697 %
||T1||/||T2|| : 14.1825
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 | | -0.679724 |
| 7 3 | 1 1 | 37 | | 0.679724 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003300 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003300 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.004391 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.005220 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.010579 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004074 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004664 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004255 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.008193 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.004499 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004460 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004918 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003209 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003968 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003407 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004007 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003748 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003672 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005338 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003416 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003949 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004844 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.006492 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | 0.002814 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003843 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | (-) 1530 | 0.002856 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012290 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.002880 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003834 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003322 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003407 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004007 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003748 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004844 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006492 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.002814 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.003843 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | (-) 1962 | -0.002856 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003672 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.005338 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003416 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003949 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.002880 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003968 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003322 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008771 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005220 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004314 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.010579 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004634 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.008193 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.004050 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.004499 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004460 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004074 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012290 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.004391 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003834 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004918 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004664 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004255 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003209 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003988 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003988 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004051 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.002840 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003206 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003226 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.002903 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005929 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008305 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003289 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005047 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003060 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004693 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003966 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003190 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004320 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003441 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003169 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.004988 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.007547 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.004530 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.004987 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003056 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.002867 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004773 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006721 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.002966 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003567 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003822 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003234 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004051 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002840 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003206 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003226 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.002903 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005047 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003060 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.005929 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.008305 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003289 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004693 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003966 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003190 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003567 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004320 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | 0.003190 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.004988 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003441 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003169 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004530 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004987 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004773 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.006721 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.002966 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.007547 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003056 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.002867 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003822 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003234 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004196 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004294 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003489 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003606 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003596 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004344 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004196 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004294 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003489 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008771 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004314 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004634 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004050 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003606 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003596 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.002813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1767 %
Double Excitation Contribution (+/-): 0.2405 % / 0.5828 %
||T1||/||T2|| : 10.9759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.445176 |
| 1 5 | 2 1 | 46 | | 0.241785 |
| 5 1 | 1 2 | 15 | | 0.837666 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.025798 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.025798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018147
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4751068503 12.9283150453
2 0.8083201701 21.9955107139
3 0.8601389771 23.4055721796
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.699944054470791
@@ 6 2 -108.366730734684808
@@ 6 3 -108.314911927716452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0987 %
Double Excitation Contribution : 3.9013 %
||T1||/||T2|| : 4.9631
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 | | 0.958837 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.093688 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.042223 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.072826 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.045408 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.044603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196060
Printed all double excitations greater than 0.039504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6548 %
Double Excitation Contribution : 4.3452 %
||T1||/||T2|| : 4.6919
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 | | 0.971815 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.044774 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.080583 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.079966 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.045219 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.061950 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.048185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195607
Printed all double excitations greater than 0.041690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5796 %
Double Excitation Contribution : 3.4204 %
||T1||/||T2|| : 5.3138
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 | | 0.976252 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.061506 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054917 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.062423 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.058561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036989
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4205159948 11.4428223016
2 0.7965600679 21.6755020531
3 0.8517913581 23.1784219131
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.754534909980933
@@ 6 2 -108.378490836938354
@@ 6 3 -108.323259546666179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0531 %
Double Excitation Contribution (+/-): 0.2653 % / 0.6816 %
||T1||/||T2|| : 10.2278
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 | | 0.966869 |
| 6 1 | 2 2 | 10 | | -0.225293 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024307 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.020397 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.034916 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.021201 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.024207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7669 %
Double Excitation Contribution (+/-): 0.3403 % / 0.8928 %
||T1||/||T2|| : 8.9496
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 | | 0.953372 |
| 5 2 | 1 1 | 17 | | 0.202284 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.026679 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.037725 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.030342 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.037661 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.023226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8527 %
Double Excitation Contribution (+/-): 0.3248 % / 0.8225 %
||T1||/||T2|| : 9.2823
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 | | -0.215427 |
| 5 2 | 1 1 | 17 | | 0.960828 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.031894 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.026757 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.022132 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.028588 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.025421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021423
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4751068503 12.9283150453
2 0.8083201701 21.9955107139
3 0.8601389771 23.4055721796
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.699944054470805
@@ 7 2 -108.366730734684822
@@ 7 3 -108.314911927716452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0987 %
Double Excitation Contribution : 3.9013 %
||T1||/||T2|| : 4.9631
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 | | 0.958837 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.072826 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.045408 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.093688 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.042223 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.044603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196060
Printed all double excitations greater than 0.039504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6548 %
Double Excitation Contribution : 4.3452 %
||T1||/||T2|| : 4.6919
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 | | 0.971815 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.045219 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.079966 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.061950 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.080583 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.044774 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.048185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195607
Printed all double excitations greater than 0.041690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5796 %
Double Excitation Contribution : 3.4204 %
||T1||/||T2|| : 5.3138
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 | | 0.976252 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.058561 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054917 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.061506 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.062423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036989
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4205159948 11.4428223016
2 0.7965600679 21.6755020531
3 0.8517913581 23.1784219131
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.754534909980947
@@ 7 2 -108.378490836938354
@@ 7 3 -108.323259546666179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0531 %
Double Excitation Contribution (+/-): 0.2653 % / 0.6816 %
||T1||/||T2|| : 10.2278
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 | | 0.966869 |
| 7 1 | 2 2 | 10 | | -0.225293 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.024207 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.034916 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024307 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.020397 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.021201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7669 %
Double Excitation Contribution (+/-): 0.3403 % / 0.8928 %
||T1||/||T2|| : 8.9496
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 | | 0.953372 |
| 5 3 | 1 1 | 20 | | 0.202284 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.030342 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.037661 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.026679 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.037725 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.023226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8527 %
Double Excitation Contribution (+/-): 0.3248 % / 0.8225 %
||T1||/||T2|| : 9.2823
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 | | -0.215427 |
| 5 3 | 1 1 | 20 | | 0.960828 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.028588 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.025421 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.026757 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.031894 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.022132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021423
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5585488291 15.1988867894
2 0.5733260098 15.6009943304
3 1.0938862008 29.7661576926
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.616502075678952
@@ 8 2 -108.601724895000572
@@ 8 3 -108.081164703984101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2078 %
Double Excitation Contribution : 1.7922 %
||T1||/||T2|| : 7.4026
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 | | -0.681444 |
| 7 2 | 1 1 | 7 | | 0.681456 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.008700 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.007131 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.007293 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012857 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.007243 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006709 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.017685 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.007243 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006709 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.008838 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.008047 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.008097 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.006368 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009687 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.006366 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009687 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.008048 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.008097 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008091 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.008700 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.007133 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.017684 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.007243 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.007292 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012858 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.007243 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.008839 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008091 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008285 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.005839 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.006529 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006699 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.005942 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.017474 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.006677 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.013107 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.017474 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.006677 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009791 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.008315 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006596 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.013107 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.016349 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.005705 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.009893 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.009893 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.006478 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.016349 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.005704 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.006478 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.007956 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008285 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.005840 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.006529 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006699 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.005942 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.013107 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.013107 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.017475 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.006677 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.017475 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.006677 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009790 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.008314 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006596 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.009893 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.006478 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.009893 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.016349 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.005705 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.016349 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.005704 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.006478 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.007956 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.008700 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.020610 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011904 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.007243 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.011088 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.013777 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.015528 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.007077 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.007243 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.012768 |
| 7 1 2 1 | 3 6 1 2 | 9 19 | 4810 | 0.005480 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.007132 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.007859 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.006088 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010011 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.008693 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.008838 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.011099 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.008427 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.005988 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.010405 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.006644 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.005672 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005764 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.008700 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.015528 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.007077 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.007243 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.013778 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.007132 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.020610 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011904 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.007243 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010013 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.007859 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.006087 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.008693 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.008839 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.011098 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.008426 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.005987 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.010404 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.006643 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005763 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.012766 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.011086 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.005672 |
| 4 3 5 3 | 1 3 1 1 | 23 36 | 5249 | -0.005481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.005355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8942 %
Double Excitation Contribution : 2.1058 %
||T1||/||T2|| : 6.8182
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 | | 0.684073 |
| 7 2 | 1 1 | 7 | | 0.684066 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.034248 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.034250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197883
Printed all double excitations greater than 0.029023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3646 %
Double Excitation Contribution : 3.6354 %
||T1||/||T2|| : 5.1486
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 | | 0.674761 |
| 7 2 | 2 1 | 8 | | -0.675161 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.039994 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.039977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038133
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5225835176 14.2202208786
2 0.5580866268 15.1863096234
3 1.0771557208 29.3108981715
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.652467387230047
@@ 8 2 -108.616964278039461
@@ 8 3 -108.097895184047303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5053 %
Double Excitation Contribution (+/-): 0.1250 % / 0.3697 %
||T1||/||T2|| : 14.1827
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 | | 0.679727 |
| 7 2 | 1 1 | 7 | | 0.679721 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004008 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.003277 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005956 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003300 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.003794 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007303 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003300 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003828 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.003770 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004505 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.003770 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.004050 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004505 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003828 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003988 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004008 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008770 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.003793 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004313 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007302 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004634 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.003278 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005956 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003988 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004052 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.002841 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003206 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003226 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.002903 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008306 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003288 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005047 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003060 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004693 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003967 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003191 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005929 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004529 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.004986 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003056 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.002867 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004320 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007548 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004988 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003568 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003596 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004773 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.006721 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.002966 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003441 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003169 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003822 |
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003234 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004052 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.002840 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003206 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003226 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.002902 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005929 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005047 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003059 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008306 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003288 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004692 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003966 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003190 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004320 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.003190 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004988 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003441 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004529 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.004986 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004773 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.006722 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.002966 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003568 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003596 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007548 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003169 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003056 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.002867 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003822 |
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003234 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003407 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004197 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004295 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003748 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010247 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004464 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.003991 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004843 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.006491 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.007260 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003435 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003606 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006068 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.003489 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.002814 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.003844 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.002857 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004663 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004255 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004344 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003673 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005338 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003416 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003949 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.002881 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004919 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003210 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.002847 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003407 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004197 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004295 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003748 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008769 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.007258 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004314 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003436 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004634 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003606 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004842 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.006490 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.003489 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010246 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004464 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004662 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.002815 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.003844 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.002857 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004255 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004344 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003672 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005338 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003416 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003949 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.002881 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004919 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003210 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006068 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004050 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.003991 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.002847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.002813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3433 %
Double Excitation Contribution (+/-): 0.1555 % / 0.5012 %
||T1||/||T2|| : 12.2994
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 | | 0.685311 |
| 7 2 | 1 1 | 7 | | -0.685287 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016831 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8820 %
Double Excitation Contribution (+/-): 0.2646 % / 0.8534 %
||T1||/||T2|| : 9.4045
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 | | 0.677453 |
| 7 2 | 2 1 | 8 | | 0.677470 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.012159 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.015532 |
| 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.004641 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.007573 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.008543 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.017305 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.008544 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.005885 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.007573 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.015532 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.012160 |
| 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.004641 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.007363 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | -0.006925 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009379 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.010123 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | -0.006399 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005569 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.009296 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005569 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005066 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | -0.004415 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005773 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.007677 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.008544 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004647 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.007726 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.004650 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | 0.004425 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | -0.004993 |
| 8 7 3 5 | 2 2 1 1 | 32 32 | (+) 2583 | -0.005182 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | 0.006399 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009378 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.010124 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005066 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.007363 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.009296 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | -0.006925 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | -0.004414 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (+) 3570 | 0.005436 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | 0.006807 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005773 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.007677 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.007726 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.004649 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | -0.004994 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | 0.004426 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.008543 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004647 |
| 5 6 3 5 | 10 2 1 1 | 29 32 | (+) 4100 | -0.005182 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.017083 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.004468 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.014629 |
| 8 1 1 1 | 3 4 2 2 | 6 17 | (-) 4757 | 0.004768 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.007291 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.014199 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.009851 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.014798 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.019070 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.005103 |
| 7 1 2 1 | 1 3 1 2 | 7 16 | (+) 4733 | 0.004629 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.012016 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.005063 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.006536 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.015656 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.007414 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004494 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005590 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.006878 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006038 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.008155 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.010089 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (+) 4747 | 0.004467 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.009212 |
| 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | 0.004852 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.005590 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.019071 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.005104 |
| 7 2 2 2 | 8 7 1 1 | 14 33 | (+) 5165 | 0.004629 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.007291 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.014198 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.009851 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.014798 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017084 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.004469 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.015656 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.005063 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.006536 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007414 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004493 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.006878 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006038 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.008154 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.010088 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (+) 5179 | 0.004467 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.009211 |
| 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | 0.004853 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.017303 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.012015 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.005885 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.014628 |
| 6 3 3 3 | 6 1 1 1 | 20 34 | (-) 5196 | 0.004768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.004229
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 : -109.1750509048069517
Iter. 1: Coupled cluster CCSD energy : -109.1750199738699081
Iter. 2: Coupled cluster CCSD energy : -109.1808418646014900
Iter. 3: Coupled cluster CCSD energy : -109.1810856931782467
Iter. 4: Coupled cluster CCSD energy : -109.1812084192568335
Iter. 5: Coupled cluster CCSD energy : -109.1812240693886196
Iter. 6: Coupled cluster CCSD energy : -109.1812270401232610
Iter. 7: Coupled cluster CCSD energy : -109.1812276975828553
Iter. 8: Coupled cluster CCSD energy : -109.1812277239046125
Iter. 9: Coupled cluster CCSD energy : -109.1812277121214976
Iter. 10: Coupled cluster CCSD energy : -109.1812277129118627
CCSD energy converged to within 0.10D-07 is -109.181227712912
Final 2-norm of the CC vector function: 1.95234316D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8404704454
Total RSTAR energy: -109.1750509048
Total CCSD energy: -109.1812277129
+--------------------------------------------+
! 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 0.7093391019 19.3020988361
2 0.7772745227 21.1507156745
3 0.8259910203 22.4763590079
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.471888611043525
@@ 1 2 -108.403953190186201
@@ 1 3 -108.355236692592200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5096 %
Double Excitation Contribution : 5.4904 %
||T1||/||T2|| : 4.1489
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 | | 0.954811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.053093 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.083164 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.049374 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.083164 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.049374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194432
Printed all double excitations greater than 0.046863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1633 %
Double Excitation Contribution : 4.8367 %
||T1||/||T2|| : 4.4357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.585896 |
| 2 2 | 1 1 | 27 | | -0.276253 |
| 3 3 | 1 1 | 34 | | -0.276253 |
| 5 5 | 1 1 | 41 | | 0.659822 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.048459 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.061944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195103
Printed all double excitations greater than 0.043985
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0098 %
Double Excitation Contribution : 6.9902 %
||T1||/||T2|| : 3.6477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.703892 |
| 5 5 | 1 1 | 41 | | -0.651497 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.084874 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.084874 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.078023 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.078023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.192883
Printed all double excitations greater than 0.052878
--------------------------
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 0.6484474233 17.6451519765
2 0.7294814197 19.8501991853
3 0.8177768531 22.2528401472
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.532780289571051
@@ 1 2 -108.451746293218974
@@ 1 3 -108.363450859831076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7888 %
Double Excitation Contribution (+/-): 0.3105 % / 0.9007 %
||T1||/||T2|| : 9.0311
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 | | 0.928699 |
| 5 5 | 1 1 | 41 | | 0.265621 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.035532 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.035532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7404 %
Double Excitation Contribution (+/-): 0.2160 % / 1.0436 %
||T1||/||T2|| : 8.8539
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 | | -0.269499 |
| 1 1 | 2 2 | 15 | | 0.684473 |
| 5 5 | 1 1 | 41 | | 0.660471 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.022615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6797 %
Double Excitation Contribution (+/-): 0.3298 % / 0.9905 %
||T1||/||T2|| : 8.6454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.396100 |
| 2 2 | 1 1 | 27 | | -0.592708 |
| 3 3 | 1 1 | 34 | | -0.592708 |
| 5 5 | 1 1 | 41 | | -0.297876 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.023526 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.027256 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.027256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198675
Printed all double excitations greater than 0.022980
*******************************************************************************
--------------------------
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 0.5717941329 15.5593098395
2 0.7474931154 20.3403223574
3 0.7962827952 21.6679570788
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.609433580006083
@@ 2 2 -108.433734597512426
@@ 2 3 -108.384944917756258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3826 %
Double Excitation Contribution : 7.6174 %
||T1||/||T2|| : 3.4825
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 | | 0.942653 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.159019 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.062214 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.098493 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.060359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.192232
Printed all double excitations greater than 0.055199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7013 %
Double Excitation Contribution : 5.2987 %
||T1||/||T2|| : 4.2276
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 | | 0.966411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.074810 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.076103 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.078717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194629
Printed all double excitations greater than 0.046038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0077 %
Double Excitation Contribution : 3.9923 %
||T1||/||T2|| : 4.9039
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 | | 0.975085 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.071529 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.050157 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046686 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039962
*******************************************************************************
--------------------------
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 0.4765209099 12.9667935637
2 0.7267874174 19.7768916548
3 0.7821904000 21.2844835004
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.704706803000335
@@ 2 2 -108.454440295475948
@@ 2 3 -108.399037312889476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6629 %
Double Excitation Contribution (+/-): 0.2112 % / 1.1258 %
||T1||/||T2|| : 8.5901
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 | | 0.962832 |
| 6 5 | 2 1 | 32 | | -0.229737 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.028079 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.025841 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.049534 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.025492 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.028141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5994 %
Double Excitation Contribution (+/-): 0.2898 % / 1.1108 %
||T1||/||T2|| : 8.3903
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 | | 0.310399 |
| 2 1 | 1 2 | 8 | | 0.933453 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.023867 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.038394 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.036897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6910 %
Double Excitation Contribution (+/-): 0.2536 % / 1.0554 %
||T1||/||T2|| : 8.6830
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 | | 0.934018 |
| 2 1 | 1 2 | 8 | | -0.311204 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.024517 |
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.025169 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.028915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022882
*******************************************************************************
--------------------------
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 0.5717941329 15.5593098395
2 0.7474931154 20.3403223574
3 0.7962827952 21.6679570788
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.609433580006083
@@ 3 2 -108.433734597512426
@@ 3 3 -108.384944917756258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3826 %
Double Excitation Contribution : 7.6174 %
||T1||/||T2|| : 3.4825
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 | | 0.942653 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.098493 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.159019 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.062214 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.060359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.192232
Printed all double excitations greater than 0.055199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7013 %
Double Excitation Contribution : 5.2987 %
||T1||/||T2|| : 4.2276
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 | | 0.966411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.074810 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.078717 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.076103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194629
Printed all double excitations greater than 0.046038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0077 %
Double Excitation Contribution : 3.9923 %
||T1||/||T2|| : 4.9039
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 | | 0.975085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.071529 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.050157 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.046686 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039962
*******************************************************************************
--------------------------
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 0.4765209099 12.9667935637
2 0.7267874174 19.7768916548
3 0.7821904000 21.2844835004
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.704706803000349
@@ 3 2 -108.454440295475933
@@ 3 3 -108.399037312889476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6629 %
Double Excitation Contribution (+/-): 0.2112 % / 1.1258 %
||T1||/||T2|| : 8.5901
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 | | 0.962832 |
| 7 5 | 2 1 | 32 | | -0.229737 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.049534 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.025492 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.028079 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.028141 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.025841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5994 %
Double Excitation Contribution (+/-): 0.2898 % / 1.1108 %
||T1||/||T2|| : 8.3903
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 | | 0.310399 |
| 3 1 | 1 2 | 8 | | 0.933453 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.023867 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.036897 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6910 %
Double Excitation Contribution (+/-): 0.2536 % / 1.0554 %
||T1||/||T2|| : 8.6830
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 | | 0.934018 |
| 3 1 | 1 2 | 8 | | -0.311204 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.024517 |
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.025169 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.028915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022882
*******************************************************************************
--------------------------
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 0.8504994786 23.1432680816
2 0.8542706675 23.2458873528
3 1.0072066395 27.4074868469
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.330728234348484
@@ 4 2 -108.326957045405223
@@ 4 3 -108.174021073389341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8781 %
Double Excitation Contribution : 4.1219 %
||T1||/||T2|| : 4.8229
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 | | 0.691349 |
| 3 2 | 1 1 | 7 | | 0.691349 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043055 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041083 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041083 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.195835
Printed all double excitations greater than 0.040605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0392 %
Double Excitation Contribution : 3.9608 %
||T1||/||T2|| : 4.9242
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 | | 0.691948 |
| 3 2 | 1 1 | 7 | | -0.691948 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 9 1 | 9 | -0.008057 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | -0.011952 |
| 3 2 1 1 | 1 2 1 2 | 1 9 | 305 | 0.008057 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011952 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.016822 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | 0.012655 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011487 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009090 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | -0.016822 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | 0.009090 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | -0.011487 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | -0.022861 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | 0.014349 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.032895 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | 0.015197 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.016822 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | 0.011487 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | -0.009090 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.012655 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.016822 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011487 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009090 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | 0.016551 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.016551 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.016551 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.016551 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.032641 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.009286 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.022861 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.032895 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.014349 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.015197 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | 0.032641 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | -0.009286 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | 0.010439 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | 0.009676 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | 0.009292 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010439 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.037450 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | 0.010057 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | -0.010439 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | -0.009676 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | 0.010068 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.037450 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.026915 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.024795 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.009676 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | -0.012933 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | 0.010084 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.028896 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.013267 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.012140 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | 0.010053 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.026915 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.024795 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.009676 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | -0.010068 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.009292 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.012933 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.028896 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.013267 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012140 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010053 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.010057 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.010439 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.037450 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.010084 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.037450 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | 0.010053 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | -0.010053 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | 0.012670 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.012100 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012180 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | -0.008962 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.033215 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.016266 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.012670 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.012100 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | 0.008897 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010178 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | -0.008722 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | 0.008897 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | -0.012180 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | 0.008962 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | -0.033215 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | 0.016266 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | 0.010178 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | 0.008722 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | 0.008897 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | -0.008897 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | -0.013777 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.013777 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.008695 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | 0.010638 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.025206 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | -0.016194 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | 0.012424 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | 0.010678 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.008853 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.028291 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | -0.016194 |
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | -0.008526 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.008695 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | 0.013723 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.009168 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.008695 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.010638 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.012424 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.008695 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.013723 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.028291 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.016194 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | -0.010678 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.008853 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.025206 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.016194 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.009168 |
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | 0.008526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.195999
Printed all double excitations greater than 0.007961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0012 %
Double Excitation Contribution : 96.9988 %
||T1||/||T2|| : 0.1759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.164930 |
| 8 5 | 1 1 | 21 | | 0.049698 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.513555 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.774100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.034648
Printed all double excitations greater than 0.196976
*******************************************************************************
--------------------------
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 0.8371909812 22.7811254462
2 0.8552520517 23.2725921742
3 0.9855462761 26.8180783747
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.344036731723293
@@ 4 2 -108.325975661246247
@@ 4 3 -108.195681436846641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9196 %
Double Excitation Contribution (+/-): 0.1871 % / 0.8932 %
||T1||/||T2|| : 9.5687
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 | | 0.701803 |
| 3 2 | 1 1 | 7 | | 0.701803 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005710 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005710 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.006829 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.005391 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.004896 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.008523 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.004566 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.005785 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005106 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010696 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.006974 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.015087 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.007192 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.004896 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.008523 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.005785 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | -0.004566 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005391 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006829 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004351 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.008379 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.008926 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.008379 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004351 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.011011 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.016711 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.004335 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005106 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.010696 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.015087 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.006974 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007192 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.011011 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.016711 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.004335 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004980 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004276 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005355 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.005746 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.016900 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004513 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005226 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005592 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016125 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.007302 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.014190 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.010203 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.012654 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.004891 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005127 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006654 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.006613 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005001 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.009648 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.014848 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005074 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007009 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006066 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005032 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007302 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014190 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010203 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012654 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.004891 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005592 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004980 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005127 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006654 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.009648 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.014848 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005074 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007009 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006066 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005032 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004513 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005226 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004276 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005355 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005746 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.016125 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005001 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.016900 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.006613 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.007114 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006199 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006053 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | -0.004406 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.016063 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.007890 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007114 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006199 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004496 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005303 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006053 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004406 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.016063 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.007890 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005303 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004496 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006666 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006666 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.005896 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.007608 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.005646 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.009874 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005330 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.007036 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.006365 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.004962 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.015507 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008254 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.004988 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.005896 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.005646 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.007036 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.007608 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.015507 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008254 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006365 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.004962 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.009874 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005330 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.004988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.004158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7826 %
Double Excitation Contribution (+/-): 0.1990 % / 1.0184 %
||T1||/||T2|| : 9.0079
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 | | 0.701784 |
| 3 2 | 1 1 | 7 | | -0.701784 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008088 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005966 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005966 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007123 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.005653 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007123 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.005811 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.011693 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.007248 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.016065 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.007748 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007123 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.005653 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007123 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | 0.004850 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.010389 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | -0.005106 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.004850 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | -0.005106 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.004850 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006063 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004850 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.012618 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.017236 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.004467 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005811 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011693 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.016065 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007248 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.007748 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.012618 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.017236 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.004467 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005287 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.004896 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005465 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005287 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005862 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.019576 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.004439 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.005158 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005287 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.004896 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.005662 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.017771 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.007109 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.014433 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.009851 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.012494 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.004896 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005038 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.006589 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.007658 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.004767 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.009399 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.014850 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004968 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.006999 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.006167 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005104 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007109 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.014433 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.009851 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.012494 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.004896 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005662 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005465 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005038 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006589 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.009399 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.014850 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.004968 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.006999 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006167 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005104 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004439 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005158 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005287 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005862 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.017771 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.004767 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019576 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007658 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005104 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005104 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.007060 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.006327 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.005733 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.016067 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.008150 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.007060 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006327 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005420 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | 0.005733 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.016067 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.008150 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.005420 |
| 3 2 5 5 | 1 1 1 1 | 34 34 | (-) 4040 | -0.004708 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.006857 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006857 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.007776 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.008964 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.010031 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.009520 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | 0.005709 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.006404 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.004650 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005018 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.017881 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.010632 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.005834 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.007776 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.010031 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.006404 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008964 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.017881 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.010632 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.004650 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005018 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.009520 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005709 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.004413
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0074 %
Double Excitation Contribution (+/-): 0.7757 % / 99.2169 %
||T1||/||T2|| : 0.0086
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 | | 0.006022 |
| 3 2 | 1 1 | 7 | | -0.006022 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.513867 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.782667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.001721
Printed all double excitations greater than 0.199993
*******************************************************************************
--------------------------
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 0.5643493959 15.3567282411
2 0.6870231539 18.6948510011
3 0.7327832683 19.9400470552
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.616878316988320
@@ 5 2 -108.494204559042856
@@ 5 3 -108.448444444652637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6211 %
Double Excitation Contribution : 3.3789 %
||T1||/||T2|| : 5.3474
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 | | -0.678880 |
| 7 3 | 1 1 | 37 | | 0.678880 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.061239 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.061239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5109 %
Double Excitation Contribution : 4.4891 %
||T1||/||T2|| : 4.6126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.567410 |
| 5 1 | 1 2 | 15 | | 0.399710 |
| 6 2 | 1 1 | 29 | | 0.477157 |
| 7 3 | 1 1 | 37 | | 0.477157 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.055846 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.043985 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.043985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195459
Printed all double excitations greater than 0.042375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0951 %
Double Excitation Contribution : 5.9049 %
||T1||/||T2|| : 3.9919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.376953 |
| 1 5 | 2 1 | 46 | | 0.211392 |
| 5 1 | 1 2 | 15 | | 0.836253 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.063461 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.062994 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.072941 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.049313 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.049313 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.072941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194005
Printed all double excitations greater than 0.048600
*******************************************************************************
--------------------------
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 0.4733574615 12.8807117536
2 0.5158705805 14.0375525695
3 0.6748896432 18.3646813810
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.707870251408153
@@ 5 2 -108.665357132377110
@@ 5 3 -108.506338069689448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4192 %
Double Excitation Contribution (+/-): 0.1438 % / 0.4370 %
||T1||/||T2|| : 13.0829
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 | | 0.670047 |
| 6 2 | 2 1 | 30 | | -0.205332 |
| 7 3 | 1 1 | 37 | | 0.670047 |
| 7 3 | 2 1 | 38 | | -0.205332 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003703 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003292 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003292 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003703 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003342 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.008704 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003293 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004558 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006141 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003494 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003922 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003362 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003617 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007365 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004016 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003885 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.005763 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004230 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011727 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003167 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003312 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003922 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003362 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003885 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005763 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004230 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003617 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007365 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004016 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003167 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003393 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.003625 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008704 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009327 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003293 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006188 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004234 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004007 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003680 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011727 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003342 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003312 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006141 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004558 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003494 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003869 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004614 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003869 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004614 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004005 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003194 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003508 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003527 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003262 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003824 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008613 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008613 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003101 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.009740 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003727 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.009740 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003727 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003824 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005246 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004998 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004204 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004259 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004327 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003823 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010069 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003340 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.007288 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004642 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003242 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004655 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008336 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003673 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003879 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010069 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.003879 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007300 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003823 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005311 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003050 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004005 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003194 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003508 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003527 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003262 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.009740 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003727 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003824 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004259 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008613 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003101 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003824 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009740 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003727 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005246 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.004998 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004204 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008613 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010069 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.003879 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003823 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004327 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007300 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003823 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003340 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.007288 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003242 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004655 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008336 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003673 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010069 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003879 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.004642 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005311 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003050 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003922 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003922 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.003625 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009327 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006188 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004234 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004007 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003680 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.003049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3858 %
Double Excitation Contribution (+/-): 0.1108 % / 0.5034 %
||T1||/||T2|| : 12.7208
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 | | -0.678637 |
| 7 3 | 1 1 | 37 | | 0.678637 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003426 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003426 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003323 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.003897 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012016 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004590 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.004834 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005380 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.008606 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005246 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004741 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005451 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003926 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003374 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004357 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003882 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003567 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003955 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006634 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003321 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003649 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.004181 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.007027 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004581 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.011954 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003365 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003309 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003308 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.003882 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003567 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004181 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.007027 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004581 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003955 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.006634 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003321 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003649 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003365 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004357 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003308 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.006558 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.003897 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003455 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012016 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003637 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.008606 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003476 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005246 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004741 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004590 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011954 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003323 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003309 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005451 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.004834 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005380 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003926 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003374 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004147 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004147 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004159 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003252 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003644 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003502 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003370 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003817 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008612 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003154 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.009969 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003943 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005284 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003589 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005255 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005199 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004422 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004515 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004298 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003437 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003803 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.005896 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.009859 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003698 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.008175 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003351 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005021 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004686 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.008558 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003717 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003791 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003762 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005184 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004159 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003252 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003644 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003502 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003370 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005284 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003589 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004515 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.008612 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003154 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003817 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.009969 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003943 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005255 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005199 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004422 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003762 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004298 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.005896 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003437 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003803 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003698 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008175 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.004686 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008558 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003717 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.009859 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003791 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003351 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005021 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005184 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004284 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005741 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003291 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005622 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003637 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004878 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003705 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006496 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003239 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004284 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005741 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003291 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005622 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.006558 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003637 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003455 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003637 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003239 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003476 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004878 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003705 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.003135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9624 %
Double Excitation Contribution (+/-): 0.1936 % / 0.8440 %
||T1||/||T2|| : 9.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.481452 |
| 1 5 | 2 1 | 46 | | 0.252848 |
| 5 1 | 1 2 | 15 | | 0.812441 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.025219 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.025219 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.020438 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.020438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020372
*******************************************************************************
--------------------------
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 0.4725811445 12.8595870923
2 0.8060275741 21.9331260014
3 0.8536438281 23.2288301862
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.708646568450988
@@ 6 2 -108.375200138857153
@@ 6 3 -108.327583884764607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6787 %
Double Excitation Contribution : 5.3213 %
||T1||/||T2|| : 4.2181
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 | | 0.950999 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.122885 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.078340 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.052482 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.047901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194606
Printed all double excitations greater than 0.046136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9271 %
Double Excitation Contribution : 6.0729 %
||T1||/||T2|| : 3.9328
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 | | 0.960952 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.088322 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.085316 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.049572 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.057471 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.056247 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.056357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193832
Printed all double excitations greater than 0.049286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3482 %
Double Excitation Contribution : 4.6518 %
||T1||/||T2|| : 4.5273
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 | | 0.968695 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.047789 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.056635 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.048587 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.071728 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.047692 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.060553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195293
Printed all double excitations greater than 0.043136
*******************************************************************************
--------------------------
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 0.4184458918 11.3864919328
2 0.7926893686 21.5701749674
3 0.8450526477 22.9950522732
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.762781821113379
@@ 6 2 -108.388538344337519
@@ 6 3 -108.336175065249037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8621 %
Double Excitation Contribution (+/-): 0.2207 % / 0.9172 %
||T1||/||T2|| : 9.3210
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 | | 0.964684 |
| 6 1 | 2 2 | 10 | | -0.229925 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.024445 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.023084 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.043058 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.022318 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.023597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3911 %
Double Excitation Contribution (+/-): 0.2120 % / 1.3970 %
||T1||/||T2|| : 7.8200
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 | | 0.950509 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.041987 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.042631 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.029495 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.032610 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.025905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5341 %
Double Excitation Contribution (+/-): 0.2699 % / 1.1959 %
||T1||/||T2|| : 8.1987
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 | | 0.964185 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.029698 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.024288 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.025097 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.028522 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.031284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024215
*******************************************************************************
--------------------------
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 0.4725811445 12.8595870923
2 0.8060275741 21.9331260014
3 0.8536438281 23.2288301862
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.708646568451002
@@ 7 2 -108.375200138857153
@@ 7 3 -108.327583884764607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6787 %
Double Excitation Contribution : 5.3213 %
||T1||/||T2|| : 4.2181
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 | | 0.950999 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.078340 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.052482 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.122885 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.047901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194606
Printed all double excitations greater than 0.046136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9271 %
Double Excitation Contribution : 6.0729 %
||T1||/||T2|| : 3.9328
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 | | 0.960952 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.049572 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.085316 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.057471 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.088322 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.056247 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.056357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.193832
Printed all double excitations greater than 0.049286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3482 %
Double Excitation Contribution : 4.6518 %
||T1||/||T2|| : 4.5273
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 | | 0.968695 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.047789 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.047692 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.060553 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.048587 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.056635 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.071728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.195293
Printed all double excitations greater than 0.043136
*******************************************************************************
--------------------------
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 0.4184458918 11.3864919328
2 0.7926893686 21.5701749674
3 0.8450526477 22.9950522732
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.762781821113379
@@ 7 2 -108.388538344337505
@@ 7 3 -108.336175065249023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8621 %
Double Excitation Contribution (+/-): 0.2207 % / 0.9172 %
||T1||/||T2|| : 9.3210
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 | | 0.964684 |
| 7 1 | 2 2 | 10 | | -0.229925 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.023597 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.043058 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.024445 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.023084 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.022318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3911 %
Double Excitation Contribution (+/-): 0.2120 % / 1.3970 %
||T1||/||T2|| : 7.8200
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 | | 0.950509 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.042631 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.041987 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.025905 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.029495 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.032610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5341 %
Double Excitation Contribution (+/-): 0.2699 % / 1.1959 %
||T1||/||T2|| : 8.1987
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 | | 0.964185 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.028522 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.031284 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.024288 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.029698 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.025097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024215
*******************************************************************************
--------------------------
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 0.5527629014 15.0414436881
2 0.5643493958 15.3567282377
3 1.0810809276 29.4177084821
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.628464811471517
@@ 8 2 -108.616878317113986
@@ 8 3 -108.100146785343668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6214 %
Double Excitation Contribution : 2.3786 %
||T1||/||T2|| : 6.4064
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 | | -0.678835 |
| 7 2 | 1 1 | 7 | | 0.678835 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011244 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011388 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.009964 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.011949 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009559 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006759 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.018872 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009559 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006759 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013055 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.010696 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007948 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.007194 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010170 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.007194 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010170 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.010696 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007948 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008039 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011244 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011388 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.018872 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009559 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.009964 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.011949 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009559 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013055 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008039 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008262 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006688 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007414 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.006724 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006726 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.019678 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007835 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007040 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.017403 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.006506 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.007201 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019678 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.007835 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007040 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010096 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.010563 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.008798 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017403 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.020433 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.007775 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.011681 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.011681 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007719 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.020433 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.007775 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007719 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011188 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008262 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006688 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007414 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.006724 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006726 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007040 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.017403 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017403 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.006506 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.007201 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019678 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.007835 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.019678 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007835 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010096 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.010563 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007040 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.008798 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.011681 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007719 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.011681 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.020433 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.007775 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.020433 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.007775 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007719 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011188 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011244 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.018778 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017044 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009559 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.006534 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.010719 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.015074 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010923 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010121 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009559 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014221 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.011388 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.009388 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.010622 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.010825 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013055 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.013207 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.007379 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006805 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011040 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007599 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006480 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006686 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011244 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010923 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010121 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009559 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.015074 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.011388 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.018778 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017044 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009559 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.006534 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.010622 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.009388 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.010825 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013055 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.013207 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.007379 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006805 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011040 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007599 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006686 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014221 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.010719 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.006169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6211 %
Double Excitation Contribution : 3.3789 %
||T1||/||T2|| : 5.3474
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 | | 0.678880 |
| 7 2 | 1 1 | 7 | | 0.678880 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.061239 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.061239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3321 %
Double Excitation Contribution : 6.6679 %
||T1||/||T2|| : 3.7413
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 | | 0.663321 |
| 7 2 | 2 1 | 8 | | -0.663711 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.055108 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.055077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.193217
Printed all double excitations greater than 0.051645
*******************************************************************************
--------------------------
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 0.5158716740 14.0375823234
2 0.5479184615 14.9096197716
3 1.0189211952 27.7262561219
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.665356038944481
@@ 8 2 -108.633309251411788
@@ 8 3 -108.162306517724701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3859 %
Double Excitation Contribution (+/-): 0.1108 % / 0.5033 %
||T1||/||T2|| : 12.7215
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 | | 0.678631 |
| 7 2 | 1 1 | 7 | | 0.678631 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003882 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005687 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003425 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.005056 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007347 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003425 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003882 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.004989 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004673 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.004989 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003475 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004673 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003882 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004148 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003882 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.006560 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.005056 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003455 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007347 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003637 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005687 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004148 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004158 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003252 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003644 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003501 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003370 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009969 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003942 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003818 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004510 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003155 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005283 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003589 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005255 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005198 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004423 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008612 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003701 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008170 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003348 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005019 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004298 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.009859 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003793 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005897 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003761 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003705 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.004685 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.008558 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003718 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003436 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003803 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005184 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004158 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003252 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003644 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003501 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003370 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008612 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003155 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005283 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003589 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009969 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003942 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005255 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005198 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003818 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004423 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004510 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004298 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005897 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003436 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003701 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008170 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.004685 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.008558 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003718 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003761 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003705 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.009859 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003793 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003803 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003348 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005019 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005184 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004284 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.005741 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003567 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.010529 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006222 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.004182 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.007024 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.005320 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004777 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004878 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.006853 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003292 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.005624 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.004581 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.004830 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005380 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006497 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.003953 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.006636 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003320 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003649 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003365 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005453 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003926 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003270 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003374 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004284 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.005741 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003567 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.006560 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.005320 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003455 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004777 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003637 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004878 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.004182 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.007024 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003292 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.005624 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.010529 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006222 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.004830 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.004581 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005380 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006497 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.003953 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.006636 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003320 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003649 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003365 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005453 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003926 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003374 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.006853 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003475 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.003135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0052 %
Double Excitation Contribution (+/-): 0.1371 % / 0.8577 %
||T1||/||T2|| : 9.9764
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 | | 0.683185 |
| 7 2 | 1 1 | 7 | | -0.683185 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.031169 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.031169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9973 %
Double Excitation Contribution (+/-): 0.7684 % / 91.2343 %
||T1||/||T2|| : 0.2948
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 | | 0.235623 |
| 8 1 | 1 2 | 4 | | -0.136151 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.639472 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.639477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.056559
Printed all double excitations greater than 0.191836
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 : -109.1812277129118627
Iter. 1: Coupled cluster CC3 energy : -109.1941954431566728
Iter. 2: Coupled cluster CC3 energy : -109.1939164267634652
Iter. 3: Coupled cluster CC3 energy : -109.1942248291772586
Iter. 4: Coupled cluster CC3 energy : -109.1942321914674352
Iter. 5: Coupled cluster CC3 energy : -109.1942327428660491
Iter. 6: Coupled cluster CC3 energy : -109.1942332829448361
Iter. 7: Coupled cluster CC3 energy : -109.1942335342690740
Iter. 8: Coupled cluster CC3 energy : -109.1942335563302890
Iter. 9: Coupled cluster CC3 energy : -109.1942335594478521
CC3 energy converged to within 0.10D-07 is -109.194233559448
Final 2-norm of the CC vector function: 1.73163697D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8404704454
Total RSTAR energy: -109.1812277129
Total CC3 energy: -109.1942335594
+--------------------------------------------+
! 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= 0.825991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7063886084 19.2218118236
2 0.7746134905 21.0783053036
3 0.8227907197 22.3892743976
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.487844951087268
@@ 1 2 -108.419620068971696
@@ 1 3 -108.371442839767866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8989 %
Double Excitation Contribution : 7.1011 %
||T1||/||T2|| : 3.6169
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 | | 0.947479 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063859 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.097868 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.054023 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.097868 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.054023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.192768
Printed all double excitations greater than 0.053296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1507 %
Double Excitation Contribution : 5.8493 %
||T1||/||T2|| : 4.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.583816 |
| 2 2 | 1 1 | 27 | | -0.278387 |
| 3 3 | 1 1 | 34 | | -0.278387 |
| 5 5 | 1 1 | 41 | | 0.654622 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.053292 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067931 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050561 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194063
Printed all double excitations greater than 0.048371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1485 %
Double Excitation Contribution : 9.8515 %
||T1||/||T2|| : 3.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.692921 |
| 5 5 | 1 1 | 41 | | -0.641710 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.106168 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.106168 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.092692 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.092692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.189893
Printed all double excitations greater than 0.062774
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= 0.822791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706385 19.221713
2 0.774615 21.078336
3 0.822786 22.389155
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.371447227519553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8989 %
Double Excitation Contribution : 7.1011 %
||T1||/||T2|| : 3.6169
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 | | 0.947478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063859 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.097868 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.054023 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.097868 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.054023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.192768
Printed all double excitations greater than 0.053296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1507 %
Double Excitation Contribution : 5.8493 %
||T1||/||T2|| : 4.0120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.583813 |
| 2 2 | 1 1 | 27 | | -0.278389 |
| 3 3 | 1 1 | 34 | | -0.278389 |
| 5 5 | 1 1 | 41 | | 0.654619 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.053293 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067930 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050560 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194063
Printed all double excitations greater than 0.048371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1485 %
Double Excitation Contribution : 9.8515 %
||T1||/||T2|| : 3.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.692925 |
| 5 5 | 1 1 | 41 | | -0.641707 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.106167 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.106167 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.092693 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.092693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.189893
Printed all double excitations greater than 0.062774
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= 0.774615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706411 19.222430
2 0.774657 21.079494
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.419576373838822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9296 %
Double Excitation Contribution : 7.0704 %
||T1||/||T2|| : 3.6254
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 | | 0.947638 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063610 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.097584 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.053964 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.097584 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.053964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.192800
Printed all double excitations greater than 0.053180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1679 %
Double Excitation Contribution : 5.8321 %
||T1||/||T2|| : 4.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.583834 |
| 2 2 | 1 1 | 27 | | -0.278341 |
| 3 3 | 1 1 | 34 | | -0.278341 |
| 5 5 | 1 1 | 41 | | 0.654722 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | -0.053183 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.067809 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.050419 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.050419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194080
Printed all double excitations greater than 0.048300
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.706411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.706444 19.223312
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.487789810511444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9694 %
Double Excitation Contribution : 7.0306 %
||T1||/||T2|| : 3.6364
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 | | 0.947851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.063303 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.097221 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.053884 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.097221 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.053884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.192841
Printed all double excitations greater than 0.053031
--------------------------
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= 0.817777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6460217669 17.5791465084
2 0.7280292741 19.8106842949
3 0.8138981325 22.1472947908
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.548211792499743
@@ 1 2 -108.466204285301217
@@ 1 3 -108.380335426964578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4802 %
Double Excitation Contribution (+/-): 0.3921 % / 1.1277 %
||T1||/||T2|| : 8.0496
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 | | 0.926164 |
| 5 5 | 1 1 | 41 | | 0.268077 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.040946 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.040946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4256 %
Double Excitation Contribution (+/-): 0.2681 % / 1.3063 %
||T1||/||T2|| : 7.9067
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 | | -0.265459 |
| 1 1 | 2 2 | 15 | | 0.683768 |
| 5 5 | 1 1 | 41 | | 0.660286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025284 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.026499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4185 %
Double Excitation Contribution (+/-): 0.3971 % / 1.1844 %
||T1||/||T2|| : 7.8885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.340222 |
| 2 2 | 1 1 | 27 | | -0.622820 |
| 3 3 | 1 1 | 34 | | -0.622820 |
| 5 5 | 1 1 | 41 | | -0.242085 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.028546 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.030171 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.030171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025152
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= 0.813898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646016 17.579002
2 0.728024 19.810532
3 0.813896 22.147231
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.380337788956879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4801 %
Double Excitation Contribution (+/-): 0.3921 % / 1.1278 %
||T1||/||T2|| : 8.0495
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 | | 0.926180 |
| 5 5 | 1 1 | 41 | | 0.268040 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.040948 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.040948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4257 %
Double Excitation Contribution (+/-): 0.2681 % / 1.3063 %
||T1||/||T2|| : 7.9069
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 | | -0.265413 |
| 1 1 | 2 2 | 15 | | 0.683767 |
| 5 5 | 1 1 | 41 | | 0.660303 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025283 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.026499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4185 %
Double Excitation Contribution (+/-): 0.3971 % / 1.1844 %
||T1||/||T2|| : 7.8886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.340232 |
| 2 2 | 1 1 | 27 | | -0.622821 |
| 3 3 | 1 1 | 34 | | -0.622821 |
| 5 5 | 1 1 | 41 | | -0.242077 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | 0.028546 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.030170 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.030170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025152
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= 0.728024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646063 17.580278
2 0.728055 19.811389
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.466178394483933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4887 %
Double Excitation Contribution (+/-): 0.3896 % / 1.1217 %
||T1||/||T2|| : 8.0728
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 | | 0.926326 |
| 5 5 | 1 1 | 41 | | 0.267809 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.040795 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.040795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4354 %
Double Excitation Contribution (+/-): 0.2663 % / 1.2983 %
||T1||/||T2|| : 7.9318
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 | | -0.265340 |
| 1 1 | 2 2 | 15 | | 0.683748 |
| 5 5 | 1 1 | 41 | | 0.660426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.025171 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.026355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025017
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.646063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.646108 17.581504
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.548125144001958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4968 %
Double Excitation Contribution (+/-): 0.3874 % / 1.1159 %
||T1||/||T2|| : 8.0946
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 | | 0.926417 |
| 5 5 | 1 1 | 41 | | 0.267682 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.040651 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.040651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198491
Printed all double excitations greater than 0.024521
*******************************************************************************
--------------------------
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= 0.796283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5690737862 15.4852854407
2 0.7452794197 20.2800846345
3 0.7901181634 21.5002089169
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.625159773226954
@@ 2 2 -108.448954139701385
@@ 2 3 -108.404115395998517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8516 %
Double Excitation Contribution : 10.1484 %
||T1||/||T2|| : 2.9755
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 | | 0.929138 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.191738 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070509 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.120055 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.075255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.189580
Printed all double excitations greater than 0.063713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2103 %
Double Excitation Contribution : 6.7897 %
||T1||/||T2|| : 3.7052
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 | | 0.959874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.087515 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.088455 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.092198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193091
Printed all double excitations greater than 0.052114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0641 %
Double Excitation Contribution : 4.9359 %
||T1||/||T2|| : 4.3886
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 | | 0.970795 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081359 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058562 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054797 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195002
Printed all double excitations greater than 0.044434
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= 0.790118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569079 15.485434
2 0.745283 20.280174
3 0.790133 21.500613
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.404100535772827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8519 %
Double Excitation Contribution : 10.1481 %
||T1||/||T2|| : 2.9756
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 | | 0.929140 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.191737 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070508 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.120053 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.075254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.189581
Printed all double excitations greater than 0.063712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2133 %
Double Excitation Contribution : 6.7867 %
||T1||/||T2|| : 3.7060
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 | | 0.959887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.087486 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.088432 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.092174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193094
Printed all double excitations greater than 0.052103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0659 %
Double Excitation Contribution : 4.9341 %
||T1||/||T2|| : 4.3894
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 | | 0.970803 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081338 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.058545 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054787 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044426
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= 0.745283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569137 15.487014
2 0.745300 20.280634
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.448933954592917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8956 %
Double Excitation Contribution : 10.1044 %
||T1||/||T2|| : 2.9827
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 | | 0.929384 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.191195 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070419 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.119666 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.075041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.189627
Printed all double excitations greater than 0.063575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2380 %
Double Excitation Contribution : 6.7620 %
||T1||/||T2|| : 3.7133
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 | | 0.960016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.087258 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.088236 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.091956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193120
Printed all double excitations greater than 0.052008
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569350 15.492807
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569350 15.492803
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.624883521626941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0376 %
Double Excitation Contribution : 9.9624 %
||T1||/||T2|| : 3.0063
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 | | 0.930175 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.189423 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.070104 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.118459 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.074282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.189776
Printed all double excitations greater than 0.063127
*******************************************************************************
--------------------------
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= 0.782190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4760745715 12.9546480786
2 0.7252263890 19.7344139092
3 0.7771197225 21.1465033455
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.718158987913540
@@ 2 2 -108.469007170486549
@@ 2 3 -108.417113836970714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3105 %
Double Excitation Contribution (+/-): 0.2605 % / 1.4290 %
||T1||/||T2|| : 7.6281
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 | | 0.960850 |
| 6 5 | 2 1 | 32 | | -0.230550 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.032249 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.030824 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.059927 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.029001 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032436 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.028177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2341 %
Double Excitation Contribution (+/-): 0.3673 % / 1.3986 %
||T1||/||T2|| : 7.4585
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 | | 0.328168 |
| 2 1 | 1 2 | 8 | | 0.925274 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.027354 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.044138 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3444 %
Double Excitation Contribution (+/-): 0.3197 % / 1.3359 %
||T1||/||T2|| : 7.7071
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 | | 0.930244 |
| 2 1 | 1 2 | 8 | | -0.317616 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028540 |
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.029533 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.034955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025734
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= 0.777120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476069 12.954508
2 0.725217 19.734170
3 0.777120 21.146511
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.417113561032778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3105 %
Double Excitation Contribution (+/-): 0.2605 % / 1.4290 %
||T1||/||T2|| : 7.6281
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 | | 0.960850 |
| 6 5 | 2 1 | 32 | | -0.230549 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.032249 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.030824 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.059927 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.029001 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032436 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.028177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2340 %
Double Excitation Contribution (+/-): 0.3673 % / 1.3987 %
||T1||/||T2|| : 7.4583
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 | | 0.328089 |
| 2 1 | 1 2 | 8 | | 0.925302 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.027353 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.044139 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3444 %
Double Excitation Contribution (+/-): 0.3197 % / 1.3359 %
||T1||/||T2|| : 7.7072
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 | | 0.930263 |
| 2 1 | 1 2 | 8 | | -0.317562 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.028540 |
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | -0.029532 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.034954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025734
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= 0.725217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476114 12.955726
2 0.725242 19.734847
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.468991251935606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3167 %
Double Excitation Contribution (+/-): 0.2596 % / 1.4237 %
||T1||/||T2|| : 7.6425
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 | | 0.960894 |
| 6 5 | 2 1 | 32 | | -0.230500 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.032163 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.030723 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.059754 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028960 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.032343 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.028106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2411 %
Double Excitation Contribution (+/-): 0.3657 % / 1.3932 %
||T1||/||T2|| : 7.4735
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 | | 0.327984 |
| 2 1 | 1 2 | 8 | | 0.925386 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.027278 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.044026 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.042408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198233
Printed all double excitations greater than 0.026525
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.476114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476299 12.960746
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.476299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476299 12.960750
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.717934746602936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3426 %
Double Excitation Contribution (+/-): 0.2562 % / 1.4012 %
||T1||/||T2|| : 7.7030
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 | | 0.961070 |
| 6 5 | 2 1 | 32 | | -0.230295 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.031826 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.030358 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.059009 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.028770 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031981 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.027745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198336
Printed all double excitations greater than 0.025748
*******************************************************************************
--------------------------
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= 0.796283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5690737862 15.4852854407
2 0.7452794197 20.2800846345
3 0.7901181634 21.5002089169
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.625159773226954
@@ 3 2 -108.448954139701385
@@ 3 3 -108.404115395998517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8516 %
Double Excitation Contribution : 10.1484 %
||T1||/||T2|| : 2.9755
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 | | 0.929138 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.120055 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.191738 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070509 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.075255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.189580
Printed all double excitations greater than 0.063713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2103 %
Double Excitation Contribution : 6.7897 %
||T1||/||T2|| : 3.7052
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 | | 0.959874 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.087515 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.092198 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.088455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193091
Printed all double excitations greater than 0.052114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0641 %
Double Excitation Contribution : 4.9359 %
||T1||/||T2|| : 4.3886
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 | | 0.970795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081359 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058562 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054797 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195002
Printed all double excitations greater than 0.044434
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= 0.790118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569079 15.485434
2 0.745283 20.280174
3 0.790133 21.500613
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.404100535772827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8519 %
Double Excitation Contribution : 10.1481 %
||T1||/||T2|| : 2.9756
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 | | 0.929140 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.120053 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.191737 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070508 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.075254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.189581
Printed all double excitations greater than 0.063712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2133 %
Double Excitation Contribution : 6.7867 %
||T1||/||T2|| : 3.7060
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 | | 0.959887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.087486 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.092174 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.088432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193094
Printed all double excitations greater than 0.052103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0659 %
Double Excitation Contribution : 4.9341 %
||T1||/||T2|| : 4.3894
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 | | 0.970803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081338 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.058545 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054787 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195003
Printed all double excitations greater than 0.044426
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= 0.745283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569137 15.487014
2 0.745300 20.280634
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.448933954592917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8956 %
Double Excitation Contribution : 10.1044 %
||T1||/||T2|| : 2.9827
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 | | 0.929384 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.119666 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.191195 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070419 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.075041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.189627
Printed all double excitations greater than 0.063575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2380 %
Double Excitation Contribution : 6.7620 %
||T1||/||T2|| : 3.7133
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 | | 0.960016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.087258 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.091956 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.088236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193120
Printed all double excitations greater than 0.052008
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569350 15.492807
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569350 15.492803
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.624883521626941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0376 %
Double Excitation Contribution : 9.9624 %
||T1||/||T2|| : 3.0063
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 | | 0.930175 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.118459 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.189423 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.070104 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.074282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.189776
Printed all double excitations greater than 0.063127
*******************************************************************************
--------------------------
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= 0.782190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4760745715 12.9546480786
2 0.7252263890 19.7344139092
3 0.7771197225 21.1465033455
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.718158987913540
@@ 3 2 -108.469007170486549
@@ 3 3 -108.417113836970714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3105 %
Double Excitation Contribution (+/-): 0.2605 % / 1.4290 %
||T1||/||T2|| : 7.6281
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 | | 0.960850 |
| 7 5 | 2 1 | 32 | | -0.230550 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.059927 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.029001 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.032249 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032436 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.030824 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.028177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2341 %
Double Excitation Contribution (+/-): 0.3673 % / 1.3986 %
||T1||/||T2|| : 7.4585
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 | | 0.328168 |
| 3 1 | 1 2 | 8 | | 0.925274 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.027354 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.042517 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.044138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3444 %
Double Excitation Contribution (+/-): 0.3197 % / 1.3359 %
||T1||/||T2|| : 7.7071
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 | | 0.930244 |
| 3 1 | 1 2 | 8 | | -0.317616 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028540 |
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.029533 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.034955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025734
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= 0.777120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476069 12.954508
2 0.725217 19.734170
3 0.777120 21.146511
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.417113561032778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3105 %
Double Excitation Contribution (+/-): 0.2605 % / 1.4290 %
||T1||/||T2|| : 7.6281
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 | | 0.960850 |
| 7 5 | 2 1 | 32 | | -0.230549 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.059927 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.029001 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.032249 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032436 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.030824 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.028177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2340 %
Double Excitation Contribution (+/-): 0.3673 % / 1.3987 %
||T1||/||T2|| : 7.4583
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 | | 0.328089 |
| 3 1 | 1 2 | 8 | | 0.925302 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.027353 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.042519 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.044139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3444 %
Double Excitation Contribution (+/-): 0.3197 % / 1.3359 %
||T1||/||T2|| : 7.7072
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 | | 0.930263 |
| 3 1 | 1 2 | 8 | | -0.317562 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.028540 |
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | -0.029532 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.034954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025734
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= 0.725217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476114 12.955726
2 0.725242 19.734847
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.468991251935606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3167 %
Double Excitation Contribution (+/-): 0.2596 % / 1.4237 %
||T1||/||T2|| : 7.6425
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 | | 0.960894 |
| 7 5 | 2 1 | 32 | | -0.230500 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.059754 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028960 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.032163 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.032343 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.030723 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.028106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2411 %
Double Excitation Contribution (+/-): 0.3657 % / 1.3932 %
||T1||/||T2|| : 7.4735
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 | | 0.327984 |
| 3 1 | 1 2 | 8 | | 0.925386 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.027278 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.042408 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.044026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198233
Printed all double excitations greater than 0.026525
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.476114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476299 12.960746
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.476299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476299 12.960750
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.717934746602936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3426 %
Double Excitation Contribution (+/-): 0.2562 % / 1.4012 %
||T1||/||T2|| : 7.7030
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 | | 0.961070 |
| 7 5 | 2 1 | 32 | | -0.230295 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.059009 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.028770 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.031826 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031981 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.030358 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.027745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198336
Printed all double excitations greater than 0.025748
*******************************************************************************
--------------------------
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= 1.007207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8447519491 22.9868698495
2 0.8484513741 23.0875363235
3 0.9056414962 24.6437587107
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.349481610330884
@@ 4 2 -108.345782185370126
@@ 4 3 -108.288592063208114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9156 %
Double Excitation Contribution : 5.0844 %
||T1||/||T2|| : 4.3207
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 | | 0.687891 |
| 3 2 | 1 1 | 7 | | 0.687891 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048029 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046618 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046618 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194849
Printed all double excitations greater than 0.045097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0274 %
Double Excitation Contribution : 4.9726 %
||T1||/||T2|| : 4.3715
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 | | 0.688314 |
| 3 2 | 1 1 | 7 | | -0.688314 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | -0.011959 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011959 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017793 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | 0.014517 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011952 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009128 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | -0.017793 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | 0.009128 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | -0.011952 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | -0.024538 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | 0.015122 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.039828 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | 0.017791 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.017793 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | 0.011952 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | -0.009128 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014517 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017793 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011952 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009128 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | 0.017742 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.017742 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.017742 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017742 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.039781 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010907 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.024538 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.039828 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.015122 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.017791 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | 0.039781 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | -0.010907 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | 0.011015 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | 0.010364 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | 0.009560 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.011015 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.042835 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | 0.010346 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | -0.011015 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | -0.010364 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | 0.009975 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.042835 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.030451 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.028633 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.010364 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | -0.013446 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | 0.011002 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.032412 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.014197 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.013008 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | 0.010583 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.030451 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.028633 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.010364 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | -0.009975 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.009560 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.013446 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.032412 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.014197 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.013008 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010583 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.010346 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.011015 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.042835 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.011002 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.042835 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | 0.010583 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | -0.010583 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | 0.015124 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.013405 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012896 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | -0.009404 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.040988 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.019222 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.015124 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.013405 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | 0.009240 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010678 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | -0.009199 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | 0.009240 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | -0.012896 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | 0.009404 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | -0.040988 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | 0.019222 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | 0.010678 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | 0.009199 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | 0.009240 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | -0.009240 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | -0.013795 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.013795 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.012552 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | 0.012211 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.028320 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | -0.017211 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | 0.015309 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | 0.011866 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010306 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.032399 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | -0.017211 |
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | -0.008976 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.012552 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | 0.016290 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.009808 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.012552 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.012211 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.015309 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.012552 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.016290 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.032399 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.017211 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | -0.011866 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010306 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.028320 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.017211 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.009808 |
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | 0.008976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.008920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2946 %
Double Excitation Contribution : 98.7054 %
||T1||/||T2|| : 0.1145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.104934 |
| 8 5 | 1 1 | 21 | | 0.038806 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.473216 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.809022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.022756
Printed all double excitations greater than 0.198701
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= 0.905641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844982 22.993130
2 0.848686 23.093922
3 0.908502 24.721604
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= 0.908502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.844977 22.992991
2 0.848681 23.093779
3 0.908424 24.719475
Converged root to diff. 0.000078 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.285809533784970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9496 %
Double Excitation Contribution : 5.0504 %
||T1||/||T2|| : 4.3359
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 | | 0.688013 |
| 3 2 | 1 1 | 7 | | 0.688013 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.047853 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046448 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046448 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.047853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0639 %
Double Excitation Contribution : 4.9361 %
||T1||/||T2|| : 4.3885
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 | | 0.688446 |
| 3 2 | 1 1 | 7 | | -0.688446 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | -0.011959 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011959 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017774 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | 0.014455 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011939 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009129 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | -0.017774 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | 0.009129 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | -0.011939 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | -0.024491 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | 0.015104 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.039503 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | 0.017695 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.017774 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | 0.011939 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | -0.009129 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014455 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017774 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011939 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009129 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | 0.017716 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.017716 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.017716 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017716 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.039513 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010866 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.024491 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.039503 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.015104 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.017695 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | 0.039513 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | -0.010866 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | 0.011004 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | 0.010340 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | 0.009553 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.011004 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.042665 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | 0.010348 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | -0.011004 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | -0.010340 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | 0.009977 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.042665 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.030313 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.028495 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.010340 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | -0.013439 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | 0.010988 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.032281 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.014176 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.012983 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | 0.010567 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.030313 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.028495 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.010340 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | -0.009977 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.009553 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.013439 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.032281 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.014176 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012983 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010567 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.010348 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.011004 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.042665 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.010988 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.042665 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | 0.010567 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | -0.010567 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | 0.015046 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.013371 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012876 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | -0.009393 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.040626 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.019110 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.015046 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.013371 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | 0.009234 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010670 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | -0.009187 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | 0.009234 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | -0.012876 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | 0.009393 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | -0.040626 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | 0.019110 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | 0.010670 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | 0.009187 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | 0.009234 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | -0.009234 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | -0.013795 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.013795 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.012468 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | 0.012182 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.028250 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | -0.017199 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | 0.015198 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | 0.011826 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010261 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.032301 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | -0.017199 |
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | -0.008971 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.012468 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | 0.016232 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.009798 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.012468 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.012182 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.015198 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.012468 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.016232 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.032301 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.017199 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | -0.011826 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010261 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.028250 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.017199 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.009798 |
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | 0.008971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.195001
Printed all double excitations greater than 0.008887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3223 %
Double Excitation Contribution : 98.6777 %
||T1||/||T2|| : 0.1158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.106144 |
| 8 5 | 1 1 | 21 | | 0.039164 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.475377 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.807314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.022998
Printed all double excitations greater than 0.198673
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= 0.848681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.845105 22.996488
2 0.848811 23.097318
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= 0.848811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.845105 22.996482
2 0.848811 23.097312
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.345422944089393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9667 %
Double Excitation Contribution : 5.0333 %
||T1||/||T2|| : 4.3437
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 | | 0.688075 |
| 3 2 | 1 1 | 7 | | 0.688075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.047760 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046353 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046353 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.047760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194902
Printed all double excitations greater than 0.044870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0829 %
Double Excitation Contribution : 4.9171 %
||T1||/||T2|| : 4.3974
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 | | 0.688515 |
| 3 2 | 1 1 | 7 | | -0.688515 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | -0.011964 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | 0.011964 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.017763 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | 0.014421 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.011930 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | 21 | -0.009130 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | -0.017763 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | 29 | 0.009130 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | -0.011930 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | -0.024462 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | 0.015094 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | -0.039340 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | 0.017650 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | 0.017763 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | 0.011930 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | 571 | -0.009130 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | -0.014421 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.017763 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.011930 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | 875 | -0.009130 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | 0.017698 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.017698 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.017698 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | -0.017698 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | -0.039380 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | 678 | 0.010848 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | 0.024462 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | 0.039340 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.015094 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.017650 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | 0.039380 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | 1193 | -0.010848 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | 0.010998 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | 1633 | 0.010328 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | 0.009547 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010998 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.042570 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | 0.010350 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | -0.010998 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | 1640 | -0.010328 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | 0.009980 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.042570 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.030239 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | 0.028420 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | 1784 | 0.010328 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | -0.013437 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | 1804 | 0.010982 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.032211 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.014161 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.012970 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | 0.010557 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.030239 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | -0.028420 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | 2162 | 0.010328 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | -0.009980 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | -0.009547 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | 0.013437 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.032211 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.014161 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.012970 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | 0.010557 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.010350 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.010998 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.042570 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | 2175 | -0.010982 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.042570 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | 0.010557 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | -0.010557 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | 0.015009 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.013354 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | 0.012862 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | -0.009386 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | 0.040447 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.019057 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | -0.015009 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.013354 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | 0.009230 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | -0.010665 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | -0.009181 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | 0.009230 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | -0.012862 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | 0.009386 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | -0.040447 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | 0.019057 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | 0.010665 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | 0.009181 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | 0.009230 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | -0.009230 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | -0.013800 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | 0.013800 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.012419 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | 0.012163 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.028207 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | -0.017192 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | 0.015147 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | 0.011813 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | 0.010239 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.032243 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | -0.017192 |
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | -0.008967 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.012419 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | 0.016199 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | -0.009792 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.012419 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.012163 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | -0.015147 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.012419 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.016199 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.032243 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | 0.017192 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | -0.011813 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | -0.010239 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.028207 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | 0.017192 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | 0.009792 |
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | 0.008967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.195021
Printed all double excitations greater than 0.008870
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.845105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.845112 22.996656
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.349121975245239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9667 %
Double Excitation Contribution : 5.0333 %
||T1||/||T2|| : 4.3437
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 | | 0.688075 |
| 3 2 | 1 1 | 7 | | 0.688075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.047760 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046353 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046353 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.047760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194902
Printed all double excitations greater than 0.044870
*******************************************************************************
--------------------------
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= 0.985546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8319863782 22.6395009955
2 0.8496258880 23.1194964732
3 0.8811813916 23.9781654060
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.362247181215494
@@ 4 2 -108.344607671443015
@@ 4 3 -108.313052167830079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6346 %
Double Excitation Contribution (+/-): 0.2344 % / 1.1310 %
||T1||/||T2|| : 8.4994
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 | | 0.700834 |
| 3 2 | 1 1 | 7 | | 0.700834 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005718 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005718 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007230 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006623 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004700 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005178 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009047 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006045 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005540 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011520 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007371 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.018040 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008326 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005178 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009047 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006045 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006623 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004700 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007230 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004708 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.009141 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009766 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.009141 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004708 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013803 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.020462 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005343 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004887 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005540 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011520 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.018040 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007371 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008326 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013803 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.020462 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004887 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005343 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005172 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004755 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005674 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.005939 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019539 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004712 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005381 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005579 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018566 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008057 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.016106 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012095 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014548 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005243 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005339 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006932 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007127 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005441 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011137 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.016625 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005612 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007492 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006526 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005306 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008057 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016106 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012095 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014548 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005243 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005579 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005172 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005339 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006932 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011137 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016625 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005612 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007492 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006526 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005306 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004712 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005381 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004755 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005674 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005939 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018566 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005441 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019539 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007127 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.008521 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006785 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006440 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019396 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009170 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008521 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006785 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004678 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005596 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006440 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019396 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.009170 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005596 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004678 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006696 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006696 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.008708 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008688 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.006857 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.010512 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005516 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.008686 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.007898 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005675 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.017869 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008874 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.005375 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.008708 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.006857 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.008686 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008688 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.017869 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008874 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.007898 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005675 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010512 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005516 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198630
Printed all double excitations greater than 0.004674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4432 %
Double Excitation Contribution (+/-): 0.2530 % / 1.3038 %
||T1||/||T2|| : 7.9521
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 | | 0.700598 |
| 3 2 | 1 1 | 7 | | -0.700598 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008324 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005955 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005955 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007488 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006986 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007488 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006390 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.012589 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.007687 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.019428 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.008936 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007488 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006986 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007488 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | 0.005143 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.012441 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | -0.005824 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.005143 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | -0.005824 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.005143 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006450 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005143 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.015823 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021358 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005536 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006390 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012589 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.019428 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007687 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008936 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.015823 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.021358 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005536 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005644 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.005291 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005592 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005644 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006047 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.022116 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.005304 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005644 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.005291 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.005662 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020398 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.007942 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.016347 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011818 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014470 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.005291 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005263 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.006867 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.008251 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.005225 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.010948 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.016665 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005518 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.007464 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.006635 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005388 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007942 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016347 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.011818 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014470 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005291 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005662 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005592 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005263 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006867 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010948 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016665 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005518 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007464 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006635 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005388 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005304 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005644 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006047 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020398 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005225 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.022116 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008251 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005388 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005388 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.009229 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.008670 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007106 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006230 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019850 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009563 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008670 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.007106 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005734 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | 0.006230 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.019850 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.009563 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.005734 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.006942 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006942 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.010860 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.010231 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.011645 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.010096 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | 0.005704 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.008153 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.006051 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005736 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.020450 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.011339 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.006281 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.010860 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.011645 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.008153 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.010231 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.020450 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.011339 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006051 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005736 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010096 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005704 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.004991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2024 %
Double Excitation Contribution (+/-): 0.7834 % / 99.0142 %
||T1||/||T2|| : 0.0450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.031743 |
| 3 2 | 1 1 | 7 | | -0.031743 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.467888 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.808226 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | 0.202750 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | 0.202750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.008998
Printed all double excitations greater than 0.199798
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= 0.881181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832203 22.645395
2 0.849865 23.125996
3 0.884174 24.059597
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= 0.884174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832201 22.645341
2 0.849863 23.125943
3 0.884091 24.057339
Converged root to diff. 0.000083 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.310142575475638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6447 %
Double Excitation Contribution (+/-): 0.2326 % / 1.1227 %
||T1||/||T2|| : 8.5313
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 | | 0.700868 |
| 3 2 | 1 1 | 7 | | 0.700868 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005721 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005721 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007221 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006568 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004674 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005172 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009035 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006037 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005527 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011490 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007358 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017906 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008286 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005172 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009035 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006037 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006568 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004674 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007221 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004697 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.009121 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009742 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.009121 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004697 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013701 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.020344 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005324 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004854 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005527 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011490 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017906 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007358 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008286 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013701 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.020344 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004854 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005324 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005164 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004743 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005667 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.005937 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019447 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004711 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005382 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005580 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018481 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008022 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.016025 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012020 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014474 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005231 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005338 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006928 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007120 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005435 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011071 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.016551 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005596 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007480 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006512 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005297 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008022 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016025 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012020 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014474 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005231 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005580 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005164 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005338 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006928 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011071 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016551 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005596 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007480 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006512 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005297 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004711 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005382 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004743 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005667 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005937 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018481 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005435 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019447 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007120 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.008486 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006776 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006424 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019258 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009130 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008486 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006776 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004674 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005589 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006424 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019258 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.009130 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005589 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004674 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006697 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006697 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.008665 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008657 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.006837 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.010491 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005512 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.008638 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.007856 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005658 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.017819 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008866 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.005370 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.008665 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.006837 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.008638 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008657 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.017819 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008866 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.007856 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005658 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010491 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005512 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198640
Printed all double excitations greater than 0.004657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4579 %
Double Excitation Contribution (+/-): 0.2510 % / 1.2911 %
||T1||/||T2|| : 7.9904
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 | | 0.700650 |
| 3 2 | 1 1 | 7 | | -0.700650 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008321 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005958 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005958 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007480 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006930 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007480 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006370 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.012566 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.007677 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.019268 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.008891 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007480 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006930 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007480 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | 0.005138 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.012364 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | -0.005799 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.005138 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | -0.005799 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.005138 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006443 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005138 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.015701 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021196 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005503 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006370 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012566 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.019268 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007677 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008891 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.015701 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.021196 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005503 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005637 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.005277 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005587 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005637 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006046 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.022024 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.005305 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005637 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.005277 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.005662 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020315 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.007905 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.016269 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011743 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014398 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.005277 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005261 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.006863 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.008242 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.005217 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.010883 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.016595 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005503 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.007455 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.006621 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005379 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007905 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016269 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.011743 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014398 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005277 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005662 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005587 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005261 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006863 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010883 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016595 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005503 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007455 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006621 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005379 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005305 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005637 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006046 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020315 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005217 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.022024 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008242 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005379 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005379 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.008277 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.008610 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007084 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006213 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019660 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009505 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008610 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.007084 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005727 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | 0.006213 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.019660 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.009505 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.005727 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.006936 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006936 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.010783 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.010198 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.011605 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.010092 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | 0.005709 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.008080 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.006004 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005718 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.020385 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.011327 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.006272 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.010783 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.011605 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.008080 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.010198 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.020385 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.011327 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.006004 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005718 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010092 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005709 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.004967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1626 %
Double Excitation Contribution (+/-): 0.7828 % / 99.0546 %
||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 | | 0.028445 |
| 3 2 | 1 1 | 7 | | -0.028445 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | 0.470296 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.806797 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | (-) 3016 | 0.202940 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | (-) 3055 | 0.202940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.008064
Printed all double excitations greater than 0.199837
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= 0.849863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832272 22.647272
2 0.849934 23.127891
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.344299165845882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6482 %
Double Excitation Contribution (+/-): 0.2320 % / 1.1197 %
||T1||/||T2|| : 8.5427
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 | | 0.700881 |
| 3 2 | 1 1 | 7 | | 0.700881 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005719 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005719 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007217 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006555 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004668 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005169 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009031 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006035 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005523 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011487 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007358 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017859 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008271 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005169 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009031 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006035 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006555 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004668 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007217 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004695 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.009117 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009739 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.009117 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004695 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013658 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.020290 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005309 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004841 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005523 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011487 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017859 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007358 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008271 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013658 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.020290 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004841 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005309 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005163 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004738 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005665 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.005936 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019426 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004710 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005381 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005579 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018460 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008012 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.016003 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012001 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014457 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005228 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005336 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006926 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007115 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005432 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011055 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.016535 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005592 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007478 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006508 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005295 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008012 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016003 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012001 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014457 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005228 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005579 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005163 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005336 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006926 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011055 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016535 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005592 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007478 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006508 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005295 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004710 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005381 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004738 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005665 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005936 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018460 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005432 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019426 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007115 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.008465 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006769 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006424 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019203 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009110 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008465 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006769 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004674 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005588 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006424 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019203 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.009110 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005588 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004674 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006696 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006696 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.008621 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008645 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.006823 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.010487 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005512 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.008611 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.007830 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005650 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.017794 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008863 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.005366 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.008621 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.006823 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.008611 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008645 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.017794 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008863 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.007830 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005650 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010487 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005512 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.004651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.1279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4609 %
Double Excitation Contribution (+/-): 0.2504 % / 1.2887 %
||T1||/||T2|| : 7.9983
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 | | 0.700661 |
| 3 2 | 1 1 | 7 | | -0.700661 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.008317 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | 0.005963 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005963 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007475 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.006918 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | 0.007475 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | -0.006366 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | 0.012556 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.007673 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.019235 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | -0.008880 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007475 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006918 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007475 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | 0.005133 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | 0.012343 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | -0.005790 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.005133 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | -0.005790 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.005133 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006438 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005133 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.015676 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.021168 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005500 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.006366 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.012556 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.019235 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007673 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008880 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.015676 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.021168 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.005500 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | 0.005634 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | 0.005274 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005587 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005634 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006043 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.021998 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.005304 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | -0.005634 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | -0.005274 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | -0.005661 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | -0.020287 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.007895 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.016250 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.011723 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.014379 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.005274 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.005259 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.006862 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | 0.008234 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | -0.005214 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.010868 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.016578 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.005495 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.007448 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.006618 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | -0.005376 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.007895 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016250 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.011723 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014379 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005274 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005661 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005587 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005259 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006862 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.010868 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016578 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005495 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007448 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006618 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005376 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005304 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005634 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006043 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.020287 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005214 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.021998 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.008234 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | 0.005376 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | -0.005376 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.008261 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | 0.008600 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.007080 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006206 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019627 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009493 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008600 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.007080 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005726 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | 0.006206 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | 0.019627 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | -0.009493 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.005726 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | 0.006942 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006942 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.010772 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.010188 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.011595 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.010084 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | 0.005710 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | -0.008069 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | -0.005996 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | -0.005715 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.020367 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | 0.011326 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | 0.006270 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.010772 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.011595 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.008069 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.010188 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.020367 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.011326 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.005996 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005715 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010084 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005710 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.006270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.004962
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.832272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832283 22.647583
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.361950182840644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6482 %
Double Excitation Contribution (+/-): 0.2320 % / 1.1197 %
||T1||/||T2|| : 8.5427
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 | | 0.700881 |
| 3 2 | 1 1 | 7 | | 0.700881 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.005719 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | 0.005719 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | 0.007217 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.006555 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | 0.004668 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005169 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.009031 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.006035 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005523 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.011487 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.007358 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.017859 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.008271 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005169 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.009031 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.006035 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.006555 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.004668 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007217 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.004695 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.009117 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | -0.009739 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | -0.009117 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.004695 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.013658 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.020290 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.005309 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.004841 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.005523 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.011487 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.017859 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.007358 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | -0.008271 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.013658 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.020290 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | 0.004841 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | 0.005309 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.005163 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004738 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | 0.005665 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | 0.005936 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.019426 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | -0.004710 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | 0.005381 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.005579 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.018460 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.008012 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.016003 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.012001 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.014457 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | 0.005228 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.005336 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.006926 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007115 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.005432 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.011055 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.016535 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.005592 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.007478 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.006508 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.005295 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.008012 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.016003 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.012001 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.014457 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005228 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.005579 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005163 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.005336 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.006926 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.011055 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.016535 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.005592 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.007478 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.006508 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.005295 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004710 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.005381 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004738 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005665 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005936 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.018460 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.005432 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.019426 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007115 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | (-) 3023 | -0.008465 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | -0.006769 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.006424 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.019203 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | -0.009110 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | (-) 3455 | 0.008465 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.006769 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.004674 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.005588 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.006424 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.019203 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.009110 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | 0.005588 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.004674 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.006696 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.006696 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.008621 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.008645 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | 0.006823 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | 0.010487 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005512 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.008611 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.007830 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | (-) 4674 | 0.005650 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | 0.017794 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.008863 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.005366 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.008621 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.006823 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.008611 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.008645 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.017794 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.008863 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.007830 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | (-) 5130 | 0.005650 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.010487 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005512 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.005366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198644
Printed all double excitations greater than 0.004651
*******************************************************************************
--------------------------
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= 0.732783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5599418345 15.2367923938
2 0.6812725957 18.5383703528
3 0.7288976698 19.8343145423
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.634291724949605
@@ 5 2 -108.512960963765536
@@ 5 3 -108.465335889662398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0145 %
Double Excitation Contribution : 3.9855 %
||T1||/||T2|| : 4.9083
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 | | -0.677213 |
| 7 3 | 1 1 | 37 | | 0.677213 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073430 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195974
Printed all double excitations greater than 0.039927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6823 %
Double Excitation Contribution : 5.3177 %
||T1||/||T2|| : 4.2196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.539308 |
| 5 1 | 1 2 | 15 | | 0.376690 |
| 6 2 | 1 1 | 29 | | 0.498050 |
| 7 3 | 1 1 | 37 | | 0.498050 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.060471 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.055394 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5299 %
Double Excitation Contribution : 7.4701 %
||T1||/||T2|| : 3.5195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.328807 |
| 1 5 | 2 1 | 46 | | 0.206007 |
| 5 1 | 1 2 | 15 | | 0.848177 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.071948 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.071441 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.086878 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.056459 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.056459 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.086878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.192385
Printed all double excitations greater than 0.054663
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= 0.728898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559952 15.237067
2 0.681281 18.538588
3 0.728897 19.834305
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.465336240257642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0145 %
Double Excitation Contribution : 3.9855 %
||T1||/||T2|| : 4.9083
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 | | -0.677213 |
| 7 3 | 1 1 | 37 | | 0.677213 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073430 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195974
Printed all double excitations greater than 0.039927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6823 %
Double Excitation Contribution : 5.3177 %
||T1||/||T2|| : 4.2196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.539291 |
| 5 1 | 1 2 | 15 | | 0.376734 |
| 6 2 | 1 1 | 29 | | 0.498042 |
| 7 3 | 1 1 | 37 | | 0.498042 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.060468 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.055394 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5299 %
Double Excitation Contribution : 7.4701 %
||T1||/||T2|| : 3.5195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.328843 |
| 1 5 | 2 1 | 46 | | 0.206003 |
| 5 1 | 1 2 | 15 | | 0.848152 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.071947 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.071439 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.086877 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | -0.056461 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | -0.056461 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.086877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.192385
Printed all double excitations greater than 0.054663
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= 0.681281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560085 15.240678
2 0.681400 18.541846
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= 0.681400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560084 15.240669
2 0.681400 18.541840
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.512833469967859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0254 %
Double Excitation Contribution : 3.9746 %
||T1||/||T2|| : 4.9153
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 | | -0.677251 |
| 7 3 | 1 1 | 37 | | 0.677251 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.073194 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.073194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195985
Printed all double excitations greater than 0.039873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6977 %
Double Excitation Contribution : 5.3023 %
||T1||/||T2|| : 4.2261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.539855 |
| 5 1 | 1 2 | 15 | | 0.377128 |
| 6 2 | 1 1 | 29 | | 0.497662 |
| 7 3 | 1 1 | 37 | | 0.497662 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.060381 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.055130 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.055130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194625
Printed all double excitations greater than 0.046054
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560404 15.249376
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560404 15.249356
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.633830033957295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0504 %
Double Excitation Contribution : 3.9496 %
||T1||/||T2|| : 4.9314
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 | | -0.677333 |
| 7 3 | 1 1 | 37 | | 0.677333 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | -0.072643 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.072643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039747
*******************************************************************************
--------------------------
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= 0.674890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4728510666 12.8669320467
2 0.5143587016 13.9964122506
3 0.6724233968 18.2975714015
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.721382492871570
@@ 5 2 -108.679874857862785
@@ 5 3 -108.521810162669766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3476 %
Double Excitation Contribution (+/-): 0.1589 % / 0.4935 %
||T1||/||T2|| : 12.3401
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 | | 0.670980 |
| 6 2 | 2 1 | 30 | | -0.202831 |
| 7 3 | 1 1 | 37 | | 0.670980 |
| 7 3 | 2 1 | 38 | | -0.202831 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003833 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003434 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003434 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003833 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003658 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010191 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003619 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003559 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004798 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006505 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003650 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003238 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004136 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003545 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003994 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008018 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004264 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004872 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.006876 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004528 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013298 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003265 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003375 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003238 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004136 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003545 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004872 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006876 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004528 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003994 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008018 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004264 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003265 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003500 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.004872 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010191 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009533 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003619 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006593 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004321 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004133 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003566 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013298 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003658 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003375 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006505 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003559 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004798 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003650 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003993 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004690 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003993 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004690 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004198 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003356 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003568 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003679 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003291 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003985 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009215 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009215 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003453 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010312 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003782 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010312 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003782 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003985 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005784 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005359 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004333 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004809 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004432 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003890 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010583 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003942 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008201 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003265 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005068 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003430 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005038 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008917 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003923 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004042 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010583 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004042 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007597 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003890 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005500 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004198 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003356 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003568 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003679 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003291 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010312 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003782 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003985 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004809 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009215 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003453 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003985 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010312 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003782 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005784 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005359 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004333 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009215 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010583 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004042 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003890 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004432 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007597 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003890 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003942 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008201 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003430 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005038 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008917 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003923 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010583 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004042 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003265 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005068 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005500 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004136 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004136 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.004872 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009533 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006593 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004321 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004133 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003566 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.003231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3143 %
Double Excitation Contribution (+/-): 0.1268 % / 0.5588 %
||T1||/||T2|| : 12.0350
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 | | -0.679090 |
| 7 3 | 1 1 | 37 | | 0.679090 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003542 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003542 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003652 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.005372 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012243 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004446 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005555 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005686 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.009045 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005314 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004832 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005823 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004083 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003408 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004454 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003439 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004079 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003702 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004371 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007207 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003570 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003886 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.005219 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008296 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004867 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013582 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003421 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003357 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003433 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003439 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004079 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003702 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005219 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008296 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004867 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004371 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007207 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003570 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003886 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003421 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004454 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003433 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007909 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005372 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003837 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012243 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003981 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.009045 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003615 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005314 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004832 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004446 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013582 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003652 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003357 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005823 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005555 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005686 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004083 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003408 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004225 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004225 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004336 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003404 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003697 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003627 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003391 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003946 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009178 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003506 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003348 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010518 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003984 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005581 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003606 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005630 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005520 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004552 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005014 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004407 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003563 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003869 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006112 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010376 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.004371 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009097 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003635 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005424 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005020 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009153 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003967 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003951 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003862 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005382 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004336 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003404 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003697 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003627 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003391 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005581 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003606 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005014 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009178 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003506 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003348 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003946 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010518 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003984 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005630 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005520 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004552 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003862 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004407 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006112 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003563 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003869 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004371 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009097 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005020 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009153 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003967 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010376 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003951 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003635 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005424 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005382 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004523 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006078 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003502 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006050 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003993 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004902 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003941 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006841 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003476 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004523 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006078 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003502 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006050 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007909 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003993 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003837 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003981 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003476 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003615 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004902 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003941 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.003312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7145 %
Double Excitation Contribution (+/-): 0.2391 % / 1.0464 %
||T1||/||T2|| : 8.7630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.473991 |
| 1 5 | 2 1 | 46 | | 0.253779 |
| 5 1 | 1 2 | 15 | | 0.815190 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.028979 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.028979 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.023419 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.023419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022676
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= 0.672423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472853 12.866980
2 0.514361 13.996487
3 0.672422 18.297529
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.521811721245967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3476 %
Double Excitation Contribution (+/-): 0.1589 % / 0.4935 %
||T1||/||T2|| : 12.3401
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 | | 0.670980 |
| 6 2 | 2 1 | 30 | | -0.202831 |
| 7 3 | 1 1 | 37 | | 0.670980 |
| 7 3 | 2 1 | 38 | | -0.202831 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003833 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003434 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003434 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003833 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003658 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010191 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003619 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003559 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004798 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006505 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003650 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003238 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004136 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003545 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003994 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.008018 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004264 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004872 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.006876 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004528 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013298 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003265 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003375 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003238 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004136 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003545 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004872 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006876 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004528 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003994 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.008018 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004264 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003265 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003500 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.004872 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010191 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009533 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003619 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006593 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004321 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004133 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003566 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013298 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003658 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003375 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006505 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003559 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004798 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003650 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003993 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004690 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003993 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004690 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004198 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003356 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003568 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003679 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003291 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003985 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009215 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009215 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003453 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010312 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003782 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010312 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003782 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003985 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005784 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005359 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004333 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004809 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004432 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003890 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010583 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003942 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008201 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003265 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005068 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003430 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005038 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008917 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003923 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004042 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010583 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004042 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007597 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003890 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005500 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004198 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003356 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003568 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003679 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003291 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010312 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003782 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003985 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004809 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009215 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003453 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003985 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010312 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003782 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005784 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005359 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004333 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009215 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010583 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004042 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003890 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004432 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007597 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003890 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003942 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008201 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003430 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005038 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008917 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003923 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010583 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004042 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003265 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005068 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005500 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004136 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004136 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.004872 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009533 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006593 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004321 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004133 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003566 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.003231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3143 %
Double Excitation Contribution (+/-): 0.1268 % / 0.5588 %
||T1||/||T2|| : 12.0350
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 | | -0.679090 |
| 7 3 | 1 1 | 37 | | 0.679090 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003542 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003542 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003652 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.005372 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012243 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004446 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005555 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005686 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.009045 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005314 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004832 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005823 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004083 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003408 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004454 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003439 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004079 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003702 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004371 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007207 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003570 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003886 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.005219 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008296 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004867 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013582 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003421 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003357 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003433 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003439 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004079 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003702 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005219 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008296 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004867 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004371 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007207 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003570 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003886 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003421 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004454 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003433 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007909 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005372 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003837 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012243 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003981 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.009045 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003615 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005314 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004832 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004446 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013582 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003652 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003357 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005823 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005555 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005686 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004083 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003408 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004225 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004225 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004336 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003404 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003697 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003627 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003391 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003946 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009178 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003506 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003348 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010518 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003984 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005581 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003606 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005630 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005520 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004552 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005014 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004407 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003563 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003869 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006112 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010376 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.004371 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009097 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003635 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005424 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005020 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009153 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003967 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003951 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003862 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005382 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004336 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003404 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003697 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003627 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003391 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005581 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003606 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005014 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009178 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003506 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003348 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003946 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010518 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003984 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005630 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005520 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004552 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003862 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004407 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006112 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003563 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003869 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004371 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009097 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005020 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009153 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003967 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010376 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003951 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003635 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005424 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005382 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004523 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006078 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003502 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006050 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003993 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004902 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003941 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006841 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003476 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004523 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006078 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003502 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006050 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007909 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003993 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003837 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003981 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003476 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003615 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004902 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003941 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199313
Printed all double excitations greater than 0.003312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7145 %
Double Excitation Contribution (+/-): 0.2391 % / 1.0464 %
||T1||/||T2|| : 8.7630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.473991 |
| 1 5 | 2 1 | 46 | | 0.253779 |
| 5 1 | 1 2 | 15 | | 0.815190 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.028979 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.028979 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.023419 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.023419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022676
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= 0.514361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473039 12.872048
2 0.514609 14.003210
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= 0.514609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473039 12.872043
2 0.514608 14.003203
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.679625310280429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3505 %
Double Excitation Contribution (+/-): 0.1583 % / 0.4913 %
||T1||/||T2|| : 12.3676
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 | | 0.670952 |
| 6 2 | 2 1 | 30 | | -0.202906 |
| 7 3 | 1 1 | 37 | | 0.670952 |
| 7 3 | 2 1 | 38 | | -0.202906 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003825 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003431 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003431 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003825 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003651 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010124 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003612 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003528 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004789 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006485 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003642 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.003226 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004130 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003541 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003971 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007989 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004248 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004821 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.006821 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004518 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013228 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003262 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003377 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003226 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004130 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003541 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004821 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006821 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004518 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003971 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007989 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004248 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003262 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003495 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.004814 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010124 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009524 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003612 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006568 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004317 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004129 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003571 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013228 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003651 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003377 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006485 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003528 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004789 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003642 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003987 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004689 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003987 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004689 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004195 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003353 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003567 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003676 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003291 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003980 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009193 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009193 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003432 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010295 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003781 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010295 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003781 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003980 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005764 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005347 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004328 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004790 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004430 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003888 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010568 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003907 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008163 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003249 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005054 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003423 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005023 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008897 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003915 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004039 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010568 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004039 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007588 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003888 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005495 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004195 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003353 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003567 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003676 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003291 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010295 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003781 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003980 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004790 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009193 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003432 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003980 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010295 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003781 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005764 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005347 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004328 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009193 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010568 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004039 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003888 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004430 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007588 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003888 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003907 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008163 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003423 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005023 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008897 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003915 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010568 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004039 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003249 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005054 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005495 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004130 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004130 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.004814 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009524 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006568 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004317 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004129 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003571 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.003224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3173 %
Double Excitation Contribution (+/-): 0.1261 % / 0.5566 %
||T1||/||T2|| : 12.0611
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 | | -0.679091 |
| 7 3 | 1 1 | 37 | | 0.679091 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003538 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003538 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003644 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.005314 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.012238 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | 0.004454 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.005523 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.005675 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | -0.009024 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | 0.005314 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | -0.004828 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005804 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.004076 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003406 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004451 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.003427 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.004072 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.003699 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.004353 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.007181 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003559 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.003873 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.005168 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.008240 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.004858 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.013509 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003419 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003357 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003430 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.003427 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004072 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003699 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.005168 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.008240 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004858 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.004353 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007181 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.003559 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.003873 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003419 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004451 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003430 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007849 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005314 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.003825 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.012238 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003973 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | 0.009024 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003612 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.005314 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | 0.004828 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | -0.004454 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013509 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003644 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003357 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.005804 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005523 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.005675 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.004076 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003406 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004222 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004222 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004333 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003400 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003696 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003623 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003391 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003942 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.009153 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | -0.003485 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | (-) 3451 | 0.003332 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010500 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | 0.003983 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005572 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | -0.003606 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005611 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.005509 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004547 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004992 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.004405 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003559 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003867 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | 0.006106 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010357 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.004333 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009053 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003622 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.005408 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.005007 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009132 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003959 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003945 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | -0.003858 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005376 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004333 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003400 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003696 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003623 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003391 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005572 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003606 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004992 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009153 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003485 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | (-) 4971 | -0.003332 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003942 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010500 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003983 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005611 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005509 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004547 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | -0.003858 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004405 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | -0.006106 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003559 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003867 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.004333 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009053 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005007 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.009132 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003959 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010357 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.003945 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003622 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005408 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005376 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004517 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006068 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003494 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.006031 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.003976 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004901 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003933 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006830 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | -0.003466 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004517 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006068 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003494 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.006031 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007849 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.003976 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.003825 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003973 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | 0.003466 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.003612 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004901 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003933 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003305
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473089 12.873402
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.721144726284038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3511 %
Double Excitation Contribution (+/-): 0.1581 % / 0.4909 %
||T1||/||T2|| : 12.3732
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 | | 0.670951 |
| 6 2 | 2 1 | 30 | | -0.202900 |
| 7 3 | 1 1 | 37 | | 0.670951 |
| 7 3 | 2 1 | 38 | | -0.202900 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003825 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.003429 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | -0.003429 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003825 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003648 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.010117 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003609 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.003523 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004789 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.006482 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003640 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.004127 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.003537 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003969 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.007982 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004244 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.004815 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.006813 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.004515 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.013219 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003260 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003375 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | -0.004127 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | 0.003537 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.004815 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006813 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | 0.004515 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.003969 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | 0.007982 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.004244 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | -0.003260 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003494 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.004808 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010117 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009520 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003609 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.006562 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.004316 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004127 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | 0.003572 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.013219 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003648 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | 0.003375 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.006482 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003523 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | 0.004789 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003640 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003985 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004689 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003985 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004689 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004190 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003351 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003566 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003674 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003291 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003981 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.009190 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.009190 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003429 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010291 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003781 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010291 |
| 5 2 2 1 | 13 1 1 1 | 29 1 | (-) 3107 | 0.003781 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | 0.003981 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005761 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.005344 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004327 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004787 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.004429 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003888 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010565 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003904 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008158 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003246 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005051 |
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.003420 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.005020 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.008895 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003914 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.004039 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010565 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | -0.004039 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007583 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003888 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005493 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004190 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003351 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | -0.003566 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003674 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | 0.003291 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010291 |
| 7 3 1 1 | 8 1 2 1 | 16 1 | (-) 4614 | 0.003781 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | 0.003981 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004787 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.009190 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003429 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003981 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.010291 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | 0.003781 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005761 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.005344 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004327 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.009190 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010565 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | -0.004039 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003888 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | 0.004429 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007583 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003888 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003904 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008158 |
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.003420 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | 0.005020 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | -0.008895 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003914 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010565 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | -0.004039 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | 0.003246 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005051 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005493 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004127 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.004127 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.004808 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009520 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.006562 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | -0.004316 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004127 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | -0.003572 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.003222
*******************************************************************************
--------------------------
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= 0.853644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4710090646 12.8168086237
2 0.8048975996 21.9023778316
3 0.8469370863 23.0463304583
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.723224494828500
@@ 6 2 -108.389335959876348
@@ 6 3 -108.347296473100116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3451 %
Double Excitation Contribution : 6.6549 %
||T1||/||T2|| : 3.7452
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 | | 0.944297 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.141961 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.091849 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.058205 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.054320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.193231
Printed all double excitations greater than 0.051594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0609 %
Double Excitation Contribution : 7.9391 %
||T1||/||T2|| : 3.4053
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 | | 0.950708 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.106445 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.101730 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.066496 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.070941 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.066997 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.059678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191897
Printed all double excitations greater than 0.056353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1346 %
Double Excitation Contribution : 5.8654 %
||T1||/||T2|| : 4.0061
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 | | 0.962245 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.057022 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065167 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057363 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.080587 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057868 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.069744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194046
Printed all double excitations greater than 0.048437
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= 0.846937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471011 12.816856
2 0.804902 21.902509
3 0.846954 23.046780
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.347279950985381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3453 %
Double Excitation Contribution : 6.6547 %
||T1||/||T2|| : 3.7453
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 | | 0.944297 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.141960 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.091848 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.058204 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.054315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.193231
Printed all double excitations greater than 0.051593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0647 %
Double Excitation Contribution : 7.9353 %
||T1||/||T2|| : 3.4062
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 | | 0.950733 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.106412 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.101696 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.066467 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.070913 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.066971 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.059672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191901
Printed all double excitations greater than 0.056339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1371 %
Double Excitation Contribution : 5.8629 %
||T1||/||T2|| : 4.0070
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 | | 0.962258 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.057003 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.065147 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.057345 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.080567 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.057851 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.069721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194049
Printed all double excitations greater than 0.048427
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= 0.804902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471041 12.817676
2 0.804925 21.903112
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.389308996208939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3659 %
Double Excitation Contribution : 6.6341 %
||T1||/||T2|| : 3.7515
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 | | 0.944411 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.141679 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.091631 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.058148 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.054190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193252
Printed all double excitations greater than 0.051514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0944 %
Double Excitation Contribution : 7.9056 %
||T1||/||T2|| : 3.4131
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 | | 0.950900 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.106125 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.101439 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.066315 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.070666 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | -0.066785 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.059522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.191932
Printed all double excitations greater than 0.056234
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471268 12.823855
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471268 12.823853
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.722965607907241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4966 %
Double Excitation Contribution : 6.5034 %
||T1||/||T2|| : 3.7917
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 | | 0.945109 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.139840 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.090305 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.057733 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.053467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.193387
Printed all double excitations greater than 0.051003
*******************************************************************************
--------------------------
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= 0.845053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4169196094 11.3449596757
2 0.7918542555 21.5474503846
3 0.8391332761 22.8339779791
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.777313950062023
@@ 6 2 -108.402379303953353
@@ 6 3 -108.355100283355981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6087 %
Double Excitation Contribution (+/-): 0.2677 % / 1.1236 %
||T1||/||T2|| : 8.4187
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 | | 0.963377 |
| 6 1 | 2 2 | 10 | | -0.229801 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.027527 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025782 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.050361 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025257 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9315 %
Double Excitation Contribution (+/-): 0.2619 % / 1.8066 %
||T1||/||T2|| : 6.8808
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 | | 0.944204 |
| 5 2 | 1 1 | 17 | | 0.199666 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.050022 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.050458 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.035515 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.037518 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.031612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0947 %
Double Excitation Contribution (+/-): 0.3462 % / 1.5591 %
||T1||/||T2|| : 7.1754
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 | | -0.206280 |
| 5 2 | 1 1 | 17 | | 0.959607 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034317 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028566 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.028660 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.035049 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.035983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027606
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= 0.839133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416916 11.344853
2 0.791844 21.547159
3 0.839132 22.833950
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.355101309712069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6087 %
Double Excitation Contribution (+/-): 0.2677 % / 1.1236 %
||T1||/||T2|| : 8.4187
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 | | 0.963377 |
| 6 1 | 2 2 | 10 | | -0.229800 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.027527 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025782 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.050361 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025257 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9315 %
Double Excitation Contribution (+/-): 0.2619 % / 1.8066 %
||T1||/||T2|| : 6.8807
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 | | 0.944219 |
| 5 2 | 1 1 | 17 | | 0.199597 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.050023 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.050459 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.035516 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.037519 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.031612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0948 %
Double Excitation Contribution (+/-): 0.3462 % / 1.5590 %
||T1||/||T2|| : 7.1755
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 | | -0.206209 |
| 5 2 | 1 1 | 17 | | 0.959622 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.034317 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.028566 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.028660 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.035048 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.035984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027606
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= 0.791844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416962 11.346106
2 0.791874 21.547997
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.402359230861805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6128 %
Double Excitation Contribution (+/-): 0.2670 % / 1.1203 %
||T1||/||T2|| : 8.4313
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 | | 0.963406 |
| 6 1 | 2 2 | 10 | | -0.229772 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.027473 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025754 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.050248 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.025192 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9400 %
Double Excitation Contribution (+/-): 0.2607 % / 1.7993 %
||T1||/||T2|| : 6.8952
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 | | 0.944303 |
| 5 2 | 1 1 | 17 | | 0.199538 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.049876 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.050318 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.035425 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | 0.037410 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.031536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197929
Printed all double excitations greater than 0.028706
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417265 11.354365
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417265 11.354368
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.776968201503706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6387 %
Double Excitation Contribution (+/-): 0.2624 % / 1.0989 %
||T1||/||T2|| : 8.5123
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 | | 0.963587 |
| 6 1 | 2 2 | 10 | | -0.229580 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.027129 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025549 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.049522 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.024828 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.027295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023335
*******************************************************************************
--------------------------
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= 0.853644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4710090646 12.8168086237
2 0.8048975996 21.9023778316
3 0.8469370863 23.0463304583
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.723224494828500
@@ 7 2 -108.389335959876348
@@ 7 3 -108.347296473100116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3451 %
Double Excitation Contribution : 6.6549 %
||T1||/||T2|| : 3.7452
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 | | 0.944297 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.091849 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.058205 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.141961 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.054320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.193231
Printed all double excitations greater than 0.051594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0609 %
Double Excitation Contribution : 7.9391 %
||T1||/||T2|| : 3.4053
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 | | 0.950708 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.101730 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.066496 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.106445 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.070941 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.059678 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.066997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191897
Printed all double excitations greater than 0.056353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1346 %
Double Excitation Contribution : 5.8654 %
||T1||/||T2|| : 4.0061
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 | | 0.962245 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.057022 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057868 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.069744 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057363 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065167 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.080587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194046
Printed all double excitations greater than 0.048437
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= 0.846937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471011 12.816856
2 0.804902 21.902509
3 0.846954 23.046780
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.347279950985381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3453 %
Double Excitation Contribution : 6.6547 %
||T1||/||T2|| : 3.7453
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 | | 0.944297 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.091848 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.058204 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.141960 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.054315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.193231
Printed all double excitations greater than 0.051593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0647 %
Double Excitation Contribution : 7.9353 %
||T1||/||T2|| : 3.4062
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 | | 0.950733 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.101696 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.066467 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.106412 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.070913 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.059672 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.066971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.191901
Printed all double excitations greater than 0.056339
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1371 %
Double Excitation Contribution : 5.8629 %
||T1||/||T2|| : 4.0070
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 | | 0.962258 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.057003 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.057851 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.069721 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.057345 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.065147 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.080567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194049
Printed all double excitations greater than 0.048427
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= 0.804902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471041 12.817676
2 0.804925 21.903112
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.389308996208939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3659 %
Double Excitation Contribution : 6.6341 %
||T1||/||T2|| : 3.7515
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 | | 0.944411 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.091631 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.058148 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.141679 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.054190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193252
Printed all double excitations greater than 0.051514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0944 %
Double Excitation Contribution : 7.9056 %
||T1||/||T2|| : 3.4131
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 | | 0.950900 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.101439 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.066315 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.106125 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.070666 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.059522 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | -0.066785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.191932
Printed all double excitations greater than 0.056234
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471268 12.823855
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471268 12.823853
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.722965607907241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4966 %
Double Excitation Contribution : 6.5034 %
||T1||/||T2|| : 3.7917
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 | | 0.945109 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.090305 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.057733 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.139840 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.053467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.193387
Printed all double excitations greater than 0.051003
*******************************************************************************
--------------------------
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= 0.845053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4169196094 11.3449596757
2 0.7918542555 21.5474503846
3 0.8391332761 22.8339779791
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.777313950062023
@@ 7 2 -108.402379303953353
@@ 7 3 -108.355100283355981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6087 %
Double Excitation Contribution (+/-): 0.2677 % / 1.1236 %
||T1||/||T2|| : 8.4187
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 | | 0.963377 |
| 7 1 | 2 2 | 10 | | -0.229801 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027801 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.050361 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.027527 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025782 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9315 %
Double Excitation Contribution (+/-): 0.2619 % / 1.8066 %
||T1||/||T2|| : 6.8808
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 | | 0.944204 |
| 5 3 | 1 1 | 20 | | 0.199666 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.050458 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.050022 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.031612 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.035515 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.037518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0947 %
Double Excitation Contribution (+/-): 0.3462 % / 1.5591 %
||T1||/||T2|| : 7.1754
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 | | -0.206280 |
| 5 3 | 1 1 | 20 | | 0.959607 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.035049 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.035983 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028566 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034317 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.028660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027606
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= 0.839133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416916 11.344853
2 0.791844 21.547159
3 0.839132 22.833950
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.355101309712055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6087 %
Double Excitation Contribution (+/-): 0.2677 % / 1.1236 %
||T1||/||T2|| : 8.4187
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 | | 0.963377 |
| 7 1 | 2 2 | 10 | | -0.229800 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027801 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.050361 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.027527 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025782 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9315 %
Double Excitation Contribution (+/-): 0.2619 % / 1.8066 %
||T1||/||T2|| : 6.8807
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 | | 0.944219 |
| 5 3 | 1 1 | 20 | | 0.199597 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.050459 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.050023 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.031612 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.035516 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.037519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.028765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0948 %
Double Excitation Contribution (+/-): 0.3462 % / 1.5590 %
||T1||/||T2|| : 7.1755
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 | | -0.206209 |
| 5 3 | 1 1 | 20 | | 0.959622 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.035048 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.035984 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.028566 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.034317 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.028660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027606
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= 0.791844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.416962 11.346106
2 0.791874 21.547997
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.402359230861805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6128 %
Double Excitation Contribution (+/-): 0.2670 % / 1.1203 %
||T1||/||T2|| : 8.4313
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 | | 0.963406 |
| 7 1 | 2 2 | 10 | | -0.229772 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027726 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.050248 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.027473 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025754 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.025192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9400 %
Double Excitation Contribution (+/-): 0.2607 % / 1.7993 %
||T1||/||T2|| : 6.8952
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 | | 0.944303 |
| 5 3 | 1 1 | 20 | | 0.199538 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.050318 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.049876 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.031536 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.035425 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | 0.037410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197929
Printed all double excitations greater than 0.028706
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.416962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417265 11.354365
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417265 11.354368
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.776968201503720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6387 %
Double Excitation Contribution (+/-): 0.2624 % / 1.0989 %
||T1||/||T2|| : 8.5123
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 | | 0.963587 |
| 7 1 | 2 2 | 10 | | -0.229580 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.027295 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.049522 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.027129 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025549 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.024828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.023335
*******************************************************************************
--------------------------
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= 1.081081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5488126079 14.9339507332
2 0.5588354000 15.2066847784
3 1.0722418217 29.1771841764
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.645420951533495
@@ 8 2 -108.635398159487693
@@ 8 3 -108.121991737742448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3700 %
Double Excitation Contribution : 2.6300 %
||T1||/||T2|| : 6.0846
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 | | -0.678542 |
| 7 2 | 1 1 | 7 | | 0.678542 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011848 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012217 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.009734 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012190 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009588 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006972 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019673 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009588 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006972 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013660 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.010974 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007954 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.007296 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010415 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.007296 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010415 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.010974 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007954 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008173 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011848 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012217 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019673 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009588 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.009734 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012190 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009588 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013660 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008173 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008635 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006963 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007506 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007046 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006749 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020727 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007902 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007219 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018621 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.007353 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.008281 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020727 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.007902 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007219 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011002 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.011312 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009214 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018621 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021456 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008070 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012067 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012067 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007845 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021456 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008070 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007845 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011575 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008635 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006963 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007506 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007046 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006749 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007219 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018621 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018621 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.007353 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.008281 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020727 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.007902 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020727 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007902 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011002 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.011312 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007219 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009214 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012067 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007845 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012067 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021456 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008070 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021456 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008070 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007845 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011575 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011848 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.022597 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017356 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009588 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.011474 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.018352 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.014502 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009873 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009588 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.015152 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012217 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.010070 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012668 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011620 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013660 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014484 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.007923 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006916 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011825 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007978 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006622 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006767 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011848 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.014502 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009873 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009588 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.018352 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012217 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.022597 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017356 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009588 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012668 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.010070 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011620 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013660 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014484 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.007923 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006916 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011825 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007978 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006767 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.015152 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.011474 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.006487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9249 %
Double Excitation Contribution : 4.0751 %
||T1||/||T2|| : 4.8517
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 | | 0.676916 |
| 7 2 | 1 1 | 7 | | 0.676916 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075439 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2767 %
Double Excitation Contribution : 9.7233 %
||T1||/||T2|| : 3.0471
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 | | 0.652917 |
| 7 2 | 2 1 | 8 | | -0.653294 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.077802 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.063425 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.077759 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.063390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.190028
Printed all double excitations greater than 0.062364
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= 1.072242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548834 14.934528
2 0.558868 15.207560
3 1.072275 29.178085
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.121958650061018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3702 %
Double Excitation Contribution : 2.6298 %
||T1||/||T2|| : 6.0849
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 | | -0.678542 |
| 7 2 | 1 1 | 7 | | 0.678542 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011848 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012217 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.009738 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012190 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009588 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006972 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019673 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009588 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006972 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013659 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.010975 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007954 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.007297 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010416 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.007297 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010416 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.010975 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007954 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008172 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011848 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012217 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019673 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009588 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.009738 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012190 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009588 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013659 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008172 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008635 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006963 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007506 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007046 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006749 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020726 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007902 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007220 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018620 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.007350 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.008277 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020726 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.007902 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007220 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011001 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.011310 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009214 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018620 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021456 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008071 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012067 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012067 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007845 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021456 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008071 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007845 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011576 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008635 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006963 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007506 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007046 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006749 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007220 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018620 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018620 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.007350 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.008277 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020726 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.007902 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020726 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007902 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011001 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.011310 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007220 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009214 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012067 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007845 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012067 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021456 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008071 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021456 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008071 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007845 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011576 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011848 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.022592 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017356 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009588 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.011470 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.018347 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.014496 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009873 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009588 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.015148 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012217 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.010069 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012663 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011619 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013659 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014481 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.007920 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006916 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011821 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007977 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006621 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006767 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011848 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.014496 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009873 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009588 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.018347 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012217 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.022592 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017356 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009588 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012663 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.010069 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011619 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013659 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014481 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.007920 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006916 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011821 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007977 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006767 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.015148 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.011470 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.006487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9270 %
Double Excitation Contribution : 4.0730 %
||T1||/||T2|| : 4.8530
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 | | 0.676924 |
| 7 2 | 1 1 | 7 | | 0.676924 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075400 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2879 %
Double Excitation Contribution : 9.7121 %
||T1||/||T2|| : 3.0490
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 | | 0.652959 |
| 7 2 | 2 1 | 8 | | -0.653336 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.077715 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.063375 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.077672 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.063340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.190040
Printed all double excitations greater than 0.062328
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= 0.558868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549988 14.965935
2 0.560408 15.249470
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= 0.560408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549985 14.965862
2 0.560404 15.249372
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.633829447850729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4030 %
Double Excitation Contribution : 2.5970 %
||T1||/||T2|| : 6.1243
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 | | -0.678627 |
| 7 2 | 1 1 | 7 | | 0.678627 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011788 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012111 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.009724 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012198 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009584 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006956 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019617 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009584 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006956 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013591 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.010931 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007971 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.007278 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010409 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.007278 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010409 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.010931 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007971 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008162 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011788 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012111 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019617 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009584 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.009724 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012198 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009584 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013591 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008162 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008602 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006940 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007501 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007020 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006753 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020623 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007900 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007209 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018471 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.007188 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.008091 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020623 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.007900 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007209 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010879 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.011230 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009160 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018471 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021350 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008047 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012031 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012031 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007834 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021350 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008047 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007834 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011534 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008602 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006940 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007501 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007020 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006753 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007209 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018471 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018471 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.007188 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.008091 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020623 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.007900 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020623 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007900 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010879 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.011230 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007209 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009160 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012031 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007834 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012031 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021350 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008047 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021350 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008047 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007834 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011534 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011788 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.022053 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017346 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009584 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.011326 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.017845 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.014012 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009928 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009584 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014979 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012111 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.009997 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012343 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011529 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013591 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014282 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.007816 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006905 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011684 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007920 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006600 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006759 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011788 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.014012 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009928 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009584 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.017845 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012111 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.022053 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017346 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009584 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012343 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.009997 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011529 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013591 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014282 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.007816 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006905 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011684 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007920 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006759 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014979 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.011326 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197386
Printed all double excitations greater than 0.006446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0507 %
Double Excitation Contribution : 3.9493 %
||T1||/||T2|| : 4.9316
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 | | 0.677334 |
| 7 2 | 1 1 | 7 | | 0.677334 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.072637 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.072637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039746
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.550003 14.966353
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.644230180009060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4030 %
Double Excitation Contribution : 2.5970 %
||T1||/||T2|| : 6.1243
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 | | -0.678627 |
| 7 2 | 1 1 | 7 | | 0.678627 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011788 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.012111 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.009724 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.012198 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009584 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | -0.006956 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.019617 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009584 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | 0.006956 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013591 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | -0.010931 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007971 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | 0.007278 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.010409 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | -0.007278 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.010409 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | 0.010931 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007971 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008162 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011788 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.012111 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.019617 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009584 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.009724 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.012198 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009584 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013591 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008162 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008602 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006940 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | -0.007501 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007020 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.006753 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020623 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.007900 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007209 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.018471 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.007188 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.008091 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.020623 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.007900 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007209 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010879 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.011230 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009160 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.018471 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021350 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.008047 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | 0.012031 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012031 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007834 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021350 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | 0.008047 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007834 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011534 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008602 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006940 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | 0.007501 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007020 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.006753 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007209 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.018471 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.018471 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.007188 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.008091 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.020623 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.007900 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020623 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.007900 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010879 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.011230 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007209 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009160 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012031 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007834 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | -0.012031 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021350 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | 0.008047 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021350 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.008047 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007834 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011534 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011788 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.022053 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.017346 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009584 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | -0.011326 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.017845 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.014012 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009928 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009584 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | -0.014979 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.012111 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.009997 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.012343 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.011529 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013591 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.014282 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.007816 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | 0.006905 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | -0.011684 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007920 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006600 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006759 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011788 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.014012 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009928 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009584 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.017845 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.012111 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.022053 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.017346 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009584 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.012343 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.009997 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.011529 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013591 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.014282 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.007816 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | -0.006905 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | 0.011684 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007920 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006759 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | 0.014979 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | 0.011326 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197386
Printed all double excitations greater than 0.006446
*******************************************************************************
--------------------------
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= 1.018921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5137512619 13.9798829770
2 0.5424137521 14.7598290099
3 0.9229702057 25.1152968813
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.680482297509343
@@ 8 2 -108.651819807321928
@@ 8 3 -108.271263353760887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3072 %
Double Excitation Contribution (+/-): 0.1285 % / 0.5643 %
||T1||/||T2|| : 11.9724
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 | | 0.679106 |
| 7 2 | 1 1 | 7 | | 0.679106 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004095 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005772 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003548 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.005372 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007662 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003548 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003876 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005260 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004793 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005260 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003619 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004793 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003876 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004229 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004095 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008052 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.005372 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003867 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007662 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003999 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005772 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004229 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004347 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003413 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003699 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003635 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003391 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010560 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003986 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003954 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005060 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003550 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003411 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005604 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003606 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005669 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005549 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004566 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009233 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004460 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009189 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003675 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005455 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004412 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010420 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003962 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006126 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003870 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003960 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005053 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009199 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003983 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003574 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003874 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005396 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004347 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003413 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003699 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003635 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003391 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009233 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003550 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003411 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005604 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003606 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010560 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003986 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005669 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005549 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003954 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004566 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005060 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004412 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006126 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003574 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004460 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009189 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005053 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009199 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003983 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003870 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003960 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010420 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003962 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003874 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003675 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005455 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005396 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003469 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004540 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006102 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003708 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012398 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006307 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.005341 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.008441 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.006866 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004759 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004904 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007346 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003521 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006087 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.004888 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005641 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005710 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006868 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004427 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007271 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003608 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003925 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003425 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005874 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004099 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003358 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003409 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003469 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004540 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006102 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003708 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008052 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.006866 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003867 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004759 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003999 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004904 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.005341 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008441 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003521 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006087 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012398 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006307 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005641 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.004888 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005710 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006868 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004427 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007271 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003608 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003925 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003425 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005874 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004099 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003409 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007346 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003619 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.003329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7819 %
Double Excitation Contribution (+/-): 0.1601 % / 1.0580 %
||T1||/||T2|| : 9.0052
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 | | 0.682928 |
| 7 2 | 1 1 | 7 | | -0.682928 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038780 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022074
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9679 %
Double Excitation Contribution (+/-): 0.8095 % / 95.2226 %
||T1||/||T2|| : 0.2033
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 | | 0.155035 |
| 8 1 | 1 2 | 4 | | -0.119127 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.652665 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.652665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.039839
Printed all double excitations greater than 0.195992
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= 0.922970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513932 13.984796
2 0.542732 14.768493
3 0.925356 25.180225
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= 0.925356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513929 13.984714
2 0.542727 14.768364
3 0.925302 25.178741
Converged root to diff. 0.000055 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.268931807727498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3092 %
Double Excitation Contribution (+/-): 0.1280 % / 0.5628 %
||T1||/||T2|| : 11.9897
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 | | 0.679113 |
| 7 2 | 1 1 | 7 | | 0.679113 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004089 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005772 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003546 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.005365 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007656 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003546 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003877 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005253 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004793 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005253 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003618 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004793 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003877 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004228 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004089 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008013 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.005365 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003860 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007656 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003992 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005772 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004228 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004341 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003409 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003698 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003632 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003391 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010547 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003985 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003952 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005052 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003541 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003394 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005596 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003607 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005657 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005542 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004562 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009217 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004436 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009169 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003663 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005449 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004409 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010407 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003958 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006122 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003866 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003955 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005043 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009186 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003978 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003569 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003873 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005392 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004341 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003409 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003698 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003632 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003391 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009217 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003541 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003394 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005596 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003607 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010547 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003985 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005657 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005542 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003952 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004562 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005052 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004409 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006122 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003569 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004436 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009169 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005043 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009186 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003978 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003866 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003955 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010407 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003958 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003873 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003663 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005449 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005392 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003458 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004535 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006095 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003704 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012354 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006305 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.005310 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.008409 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.006830 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004759 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004903 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007326 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003514 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006078 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.004882 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005622 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005704 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006860 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004414 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007256 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003596 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003909 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003423 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005857 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004094 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003356 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003408 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003458 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004535 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006095 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003704 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008013 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.006830 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003860 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004759 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003992 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004903 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.005310 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008409 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003514 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006078 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012354 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006305 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005622 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.004882 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005704 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006860 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004414 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007256 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003596 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003909 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003423 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005857 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004094 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003408 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007326 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003618 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.003325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7901 %
Double Excitation Contribution (+/-): 0.1594 % / 1.0505 %
||T1||/||T2|| : 9.0360
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 | | 0.682950 |
| 7 2 | 1 1 | 7 | | -0.682950 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038468 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.021999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0280 %
Double Excitation Contribution (+/-): 0.8060 % / 95.1660 %
||T1||/||T2|| : 0.2049
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 | | 0.156571 |
| 8 1 | 1 2 | 4 | | -0.119589 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.652338 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.652339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.040140
Printed all double excitations greater than 0.195931
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= 0.542727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514567 14.002068
2 0.543827 14.798296
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= 0.543827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514565 14.002036
2 0.543826 14.798250
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.650407874822363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3168 %
Double Excitation Contribution (+/-): 0.1263 % / 0.5569 %
||T1||/||T2|| : 12.0569
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 | | 0.679091 |
| 7 2 | 1 1 | 7 | | 0.679091 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004073 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005773 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003539 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.005335 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007638 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003539 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003882 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005230 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004788 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005230 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003612 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004788 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003882 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004223 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004073 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007859 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.005335 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003828 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007638 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003974 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005773 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004223 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004333 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003400 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003696 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003624 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003391 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010503 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003984 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003944 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004994 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003487 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003337 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005573 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003606 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005613 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005511 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004548 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009155 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004339 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009057 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003626 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005409 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004405 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010360 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003946 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006107 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003859 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003934 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005010 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009135 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003961 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003559 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003868 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005377 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004333 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003400 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003696 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003624 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003391 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009155 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003487 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003337 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005573 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003606 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010503 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003984 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005613 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005511 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003944 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004548 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004994 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004405 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006107 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003559 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004339 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009057 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005010 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009135 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003961 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003859 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003934 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010360 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003946 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003868 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003626 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005409 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005377 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003430 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004518 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006070 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003700 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012163 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006303 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.005175 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.008249 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.006681 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004764 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004901 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007268 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003495 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006033 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.004859 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005530 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005676 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006831 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004357 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007185 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003563 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003877 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003418 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005808 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004077 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003348 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003405 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003430 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004518 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006070 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003700 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007859 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.006681 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003828 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004764 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003974 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004901 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.005175 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008249 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003495 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006033 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012163 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006303 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005530 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.004859 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005676 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006831 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004357 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007185 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003563 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003877 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003418 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005808 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004077 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003405 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007268 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003612 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8177 %
Double Excitation Contribution (+/-): 0.1572 % / 1.0251 %
||T1||/||T2|| : 9.1422
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 | | 0.683022 |
| 7 2 | 1 1 | 7 | | -0.683022 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037421 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021747
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514596 14.002863
Converged root to diff. -0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.679637801763093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3168 %
Double Excitation Contribution (+/-): 0.1263 % / 0.5569 %
||T1||/||T2|| : 12.0569
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 | | 0.679091 |
| 7 2 | 1 1 | 7 | | 0.679091 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004073 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.005773 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | -0.003539 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.005335 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.007638 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | -0.003539 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003882 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.005230 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004788 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.005230 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003612 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004788 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003882 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004223 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004073 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007859 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.005335 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003828 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.007638 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003974 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.005773 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004223 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004333 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003400 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | -0.003696 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003624 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003391 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010503 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003984 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003944 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004994 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.003487 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003337 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.005573 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.003606 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005613 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005511 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004548 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.009155 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.004339 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009057 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.003626 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.005409 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | 0.004405 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010360 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.003946 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006107 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003859 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003934 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | 0.005010 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | -0.009135 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003961 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.003559 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003868 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005377 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004333 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003400 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | -0.003696 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003624 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003391 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.009155 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.003487 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003337 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.005573 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.003606 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010503 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003984 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005613 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005511 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003944 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004548 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004994 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | 0.004405 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006107 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.003559 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.004339 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009057 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | 0.005010 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | -0.009135 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003961 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003859 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003934 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010360 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.003946 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003868 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.003626 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.005409 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005377 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.003430 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004518 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006070 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.003700 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.012163 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006303 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.005175 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.008249 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.006681 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004764 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004901 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.007268 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | 0.003495 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | 0.006033 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.004859 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005530 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005676 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006831 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004357 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.007185 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.003563 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.003877 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | -0.003418 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.005808 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.004077 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003348 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003405 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.003430 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004518 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006070 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.003700 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007859 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.006681 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003828 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004764 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003974 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004901 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.005175 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.008249 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | -0.003495 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | -0.006033 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.012163 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006303 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005530 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.004859 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.005676 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006831 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.004357 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.007185 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.003563 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.003877 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | -0.003418 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.005808 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.004077 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003405 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.007268 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003612 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003306
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8404704454
Total MP2 energy: -109.1723957912
Total CC2 energy: -109.1750509048
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7085520 | 19.28068 | 155509.186 | 95.53 |
| ^1Ag | 2 | 0.7839967 | 21.33363 | 172067.378 | 96.96 |
| ^1Ag | 3 | 0.8164175 | 22.21585 | 179182.934 | 93.94 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6494253 | 17.67176 | 142532.381 | 98.94 |
| ^3Ag | 2 | 0.7316513 | 19.90924 | 160578.897 | 99.01 |
| ^3Ag | 3 | 0.8112626 | 22.07558 | 178051.561 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5796287 | 15.77250 | 127213.793 | 95.34 |
| ^1B3u | 2 | 0.7490444 | 20.38253 | 164396.233 | 95.92 |
| ^1B3u | 3 | 0.8033697 | 21.86080 | 176319.270 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4800257 | 13.06216 | 105353.453 | 98.98 |
| ^3B3u | 2 | 0.7286357 | 19.82718 | 159917.040 | 98.81 |
| ^3B3u | 3 | 0.7906641 | 21.51506 | 173530.704 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5796287 | 15.77250 | 127213.793 | 95.34 |
| ^1B2u | 2 | 0.7490444 | 20.38253 | 164396.233 | 95.92 |
| ^1B2u | 3 | 0.8033697 | 21.86080 | 176319.270 | 97.03 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4800257 | 13.06216 | 105353.453 | 98.98 |
| ^3B2u | 2 | 0.7286357 | 19.82718 | 159917.040 | 98.81 |
| ^3B2u | 3 | 0.7906641 | 21.51506 | 173530.704 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8609209 | 23.42685 | 188950.291 | 97.32 |
| ^1B1g | 2 | 0.8649396 | 23.53620 | 189832.298 | 97.46 |
| ^1B1g | 3 | 1.2179588 | 33.14234 | 267311.048 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8467577 | 23.04145 | 185841.837 | 99.26 |
| ^3B1g | 2 | 0.8660712 | 23.56700 | 190080.653 | 99.17 |
| ^3B1g | 3 | 1.2045611 | 32.77778 | 264370.605 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5733260 | 15.60100 | 125830.521 | 97.89 |
| ^1B1u | 2 | 0.6916266 | 18.82012 | 151794.489 | 96.88 |
| ^1B1u | 3 | 0.7290121 | 19.83743 | 159999.653 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4824182 | 13.12727 | 105878.546 | 99.53 |
| ^3B1u | 2 | 0.5225829 | 14.22020 | 114693.691 | 99.51 |
| ^3B1u | 3 | 0.6772154 | 18.42797 | 148631.606 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4751069 | 12.92832 | 104273.900 | 96.10 |
| ^1B2g | 2 | 0.8083202 | 21.99551 | 177405.770 | 95.65 |
| ^1B2g | 3 | 0.8601390 | 23.40557 | 188778.683 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4205160 | 11.44282 | 92292.592 | 99.05 |
| ^3B2g | 2 | 0.7965601 | 21.67550 | 174824.726 | 98.77 |
| ^3B2g | 3 | 0.8517914 | 23.17842 | 186946.593 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4751069 | 12.92832 | 104273.900 | 96.10 |
| ^1B3g | 2 | 0.8083202 | 21.99551 | 177405.770 | 95.65 |
| ^1B3g | 3 | 0.8601390 | 23.40557 | 188778.683 | 96.58 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4205160 | 11.44282 | 92292.592 | 99.05 |
| ^3B3g | 2 | 0.7965601 | 21.67550 | 174824.726 | 98.77 |
| ^3B3g | 3 | 0.8517914 | 23.17842 | 186946.593 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5585488 | 15.19889 | 122587.297 | 98.21 |
| ^1Au | 2 | 0.5733260 | 15.60099 | 125830.513 | 97.89 |
| ^1Au | 3 | 1.0938862 | 29.76616 | 240080.268 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5225835 | 14.22022 | 114693.824 | 99.51 |
| ^3Au | 2 | 0.5580866 | 15.18631 | 122485.856 | 99.34 |
| ^3Au | 3 | 1.0771557 | 29.31090 | 236408.353 | 98.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4664989125
2 ^1Ag -108.3910542371
3 ^1Ag -108.3586333767
1 ^3Ag -108.5256255857
2 ^3Ag -108.4433996108
3 ^3Ag -108.3637882918
1 ^1B3u -108.5954222097
2 ^1B3u -108.4260065444
3 ^1B3u -108.3716811906
1 ^3B3u -108.6950252495
2 ^3B3u -108.4464152494
3 ^3B3u -108.3843868346
1 ^1B2u -108.5954222097
2 ^1B2u -108.4260065444
3 ^1B2u -108.3716811906
1 ^3B2u -108.6950252495
2 ^3B2u -108.4464152494
3 ^3B2u -108.3843868346
1 ^1B1g -108.3141300270
2 ^1B1g -108.3101113060
3 ^1B1g -107.9570921440
1 ^3B1g -108.3282931853
2 ^3B1g -108.3089797173
3 ^3B1g -107.9704897882
1 ^1B1u -108.6017248627
2 ^1B1u -108.4834243187
3 ^1B1u -108.4460388379
1 ^3B1u -108.6926327489
2 ^3B1u -108.6524679910
3 ^3B1u -108.4978354730
1 ^1B2g -108.6999440545
2 ^1B2g -108.3667307347
3 ^1B2g -108.3149119277
1 ^3B2g -108.7545349100
2 ^3B2g -108.3784908369
3 ^3B2g -108.3232595467
1 ^1B3g -108.6999440545
2 ^1B3g -108.3667307347
3 ^1B3g -108.3149119277
1 ^3B3g -108.7545349100
2 ^3B3g -108.3784908369
3 ^3B3g -108.3232595467
1 ^1Au -108.6165020757
2 ^1Au -108.6017248950
3 ^1Au -108.0811647040
1 ^3Au -108.6524673872
2 ^3Au -108.6169642780
3 ^3Au -108.0978951840
Total SCF energy: -108.8404704454
Total RSTAR energy: -109.1750509048
Total CCSD energy: -109.1812277129
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7093391 | 19.30210 | 155681.936 | 94.51 |
| ^1Ag | 2 | 0.7772745 | 21.15072 | 170592.038 | 95.16 |
| ^1Ag | 3 | 0.8259910 | 22.47636 | 181284.073 | 93.01 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6484474 | 17.64515 | 142317.758 | 98.79 |
| ^3Ag | 2 | 0.7294814 | 19.85020 | 160102.664 | 98.74 |
| ^3Ag | 3 | 0.8177769 | 22.25284 | 179481.272 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5717941 | 15.55931 | 125494.305 | 92.38 |
| ^1B3u | 2 | 0.7474931 | 20.34032 | 164055.774 | 94.70 |
| ^1B3u | 3 | 0.7962828 | 21.66796 | 174763.871 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4765209 | 12.96679 | 104584.250 | 98.66 |
| ^3B3u | 2 | 0.7267874 | 19.77689 | 159511.399 | 98.60 |
| ^3B3u | 3 | 0.7821904 | 21.28448 | 171670.948 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5717941 | 15.55931 | 125494.305 | 92.38 |
| ^1B2u | 2 | 0.7474931 | 20.34032 | 164055.774 | 94.70 |
| ^1B2u | 3 | 0.7962828 | 21.66796 | 174763.871 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4765209 | 12.96679 | 104584.250 | 98.66 |
| ^3B2u | 2 | 0.7267874 | 19.77689 | 159511.399 | 98.60 |
| ^3B2u | 3 | 0.7821904 | 21.28448 | 171670.948 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8504995 | 23.14327 | 186663.058 | 95.88 |
| ^1B1g | 2 | 0.8542707 | 23.24589 | 187490.738 | 96.04 |
| ^1B1g | 3 | 1.0072066 | 27.40749 | 221056.304 | 3.00 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8371910 | 22.78113 | 183742.180 | 98.92 |
| ^3B1g | 2 | 0.8552521 | 23.27259 | 187706.127 | 98.78 |
| ^3B1g | 3 | 0.9855463 | 26.81808 | 216302.404 | 0.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5643494 | 15.35673 | 123860.374 | 96.62 |
| ^1B1u | 2 | 0.6870232 | 18.69485 | 150784.152 | 95.51 |
| ^1B1u | 3 | 0.7327833 | 19.94005 | 160827.336 | 94.10 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4733575 | 12.88071 | 103889.953 | 99.42 |
| ^3B1u | 2 | 0.5158706 | 14.03755 | 113220.504 | 99.39 |
| ^3B1u | 3 | 0.6748896 | 18.36468 | 148121.154 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4725811 | 12.85959 | 103719.572 | 94.68 |
| ^1B2g | 2 | 0.8060276 | 21.93313 | 176902.603 | 93.93 |
| ^1B2g | 3 | 0.8536438 | 23.22883 | 187353.163 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4184459 | 11.38649 | 91838.257 | 98.86 |
| ^3B2g | 2 | 0.7926894 | 21.57017 | 173975.205 | 98.39 |
| ^3B2g | 3 | 0.8450526 | 22.99505 | 185467.617 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4725811 | 12.85959 | 103719.572 | 94.68 |
| ^1B3g | 2 | 0.8060276 | 21.93313 | 176902.603 | 93.93 |
| ^1B3g | 3 | 0.8536438 | 23.22883 | 187353.163 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4184459 | 11.38649 | 91838.257 | 98.86 |
| ^3B3g | 2 | 0.7926894 | 21.57017 | 173975.205 | 98.39 |
| ^3B3g | 3 | 0.8450526 | 22.99505 | 185467.617 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5527629 | 15.04144 | 121317.433 | 97.62 |
| ^1Au | 2 | 0.5643494 | 15.35673 | 123860.374 | 96.62 |
| ^1Au | 3 | 1.0810809 | 29.41771 | 237269.836 | 93.33 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5158717 | 14.03758 | 113220.744 | 99.39 |
| ^3Au | 2 | 0.5479185 | 14.90962 | 120254.201 | 99.01 |
| ^3Au | 3 | 1.0189212 | 27.72626 | 223627.352 | 8.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4718886110
2 ^1Ag -108.4039531902
3 ^1Ag -108.3552366926
1 ^3Ag -108.5327802896
2 ^3Ag -108.4517462932
3 ^3Ag -108.3634508598
1 ^1B3u -108.6094335800
2 ^1B3u -108.4337345975
3 ^1B3u -108.3849449178
1 ^3B3u -108.7047068030
2 ^3B3u -108.4544402955
3 ^3B3u -108.3990373129
1 ^1B2u -108.6094335800
2 ^1B2u -108.4337345975
3 ^1B2u -108.3849449178
1 ^3B2u -108.7047068030
2 ^3B2u -108.4544402955
3 ^3B2u -108.3990373129
1 ^1B1g -108.3307282343
2 ^1B1g -108.3269570454
3 ^1B1g -108.1740210734
1 ^3B1g -108.3440367317
2 ^3B1g -108.3259756612
3 ^3B1g -108.1956814368
1 ^1B1u -108.6168783170
2 ^1B1u -108.4942045590
3 ^1B1u -108.4484444447
1 ^3B1u -108.7078702514
2 ^3B1u -108.6653571324
3 ^3B1u -108.5063380697
1 ^1B2g -108.7086465685
2 ^1B2g -108.3752001389
3 ^1B2g -108.3275838848
1 ^3B2g -108.7627818211
2 ^3B2g -108.3885383443
3 ^3B2g -108.3361750652
1 ^1B3g -108.7086465685
2 ^1B3g -108.3752001389
3 ^1B3g -108.3275838848
1 ^3B3g -108.7627818211
2 ^3B3g -108.3885383443
3 ^3B3g -108.3361750652
1 ^1Au -108.6284648115
2 ^1Au -108.6168783171
3 ^1Au -108.1001467853
1 ^3Au -108.6653560389
2 ^3Au -108.6333092514
3 ^3Au -108.1623065177
Total SCF energy: -108.8404704454
Total RSTAR energy: -109.1812277129
Total CC3 energy: -109.1942335594
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7064437 | 19.22331 | 155046.480 | 92.97 |
| ^1Ag | 2 | 0.7746572 | 21.07949 | 170017.599 | 94.17 |
| ^1Ag | 3 | 0.8227863 | 22.38916 | 180580.725 | 90.15 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6461084 | 17.58150 | 141804.405 | 98.50 |
| ^3Ag | 2 | 0.7280552 | 19.81139 | 159789.637 | 98.44 |
| ^3Ag | 3 | 0.8138958 | 22.14723 | 178629.473 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5693500 | 15.49280 | 124957.889 | 90.04 |
| ^1B3u | 2 | 0.7452996 | 20.28063 | 163574.355 | 93.24 |
| ^1B3u | 3 | 0.7901330 | 21.50061 | 173414.153 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4762988 | 12.96075 | 104535.505 | 98.34 |
| ^3B3u | 2 | 0.7252423 | 19.73485 | 159172.287 | 98.24 |
| ^3B3u | 3 | 0.7771200 | 21.14651 | 170558.124 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5693500 | 15.49280 | 124957.889 | 90.04 |
| ^1B2u | 2 | 0.7452996 | 20.28063 | 163574.355 | 93.24 |
| ^1B2u | 3 | 0.7901330 | 21.50061 | 173414.153 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4762988 | 12.96075 | 104535.505 | 98.34 |
| ^3B2u | 2 | 0.7252423 | 19.73485 | 159172.287 | 98.24 |
| ^3B2u | 3 | 0.7771200 | 21.14651 | 170558.124 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8451116 | 22.99666 | 185480.552 | 94.97 |
| ^1B1g | 2 | 0.8488106 | 23.09731 | 186292.395 | 95.08 |
| ^1B1g | 3 | 0.9084240 | 24.71948 | 199376.026 | 1.32 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8322834 | 22.64758 | 182665.086 | 98.65 |
| ^3B1g | 2 | 0.8499344 | 23.12789 | 186539.036 | 98.46 |
| ^3B1g | 3 | 0.8840910 | 24.05734 | 194035.541 | 0.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5604035 | 15.24936 | 122994.356 | 96.05 |
| ^1B1u | 2 | 0.6814001 | 18.54184 | 149550.032 | 94.70 |
| ^1B1u | 3 | 0.7288973 | 19.83431 | 159974.469 | 92.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4730888 | 12.87340 | 103830.996 | 99.35 |
| ^3B1u | 2 | 0.5146082 | 14.00320 | 112943.455 | 99.32 |
| ^3B1u | 3 | 0.6724218 | 18.29753 | 147579.534 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4712680 | 12.82385 | 103431.359 | 93.50 |
| ^1B2g | 2 | 0.8049246 | 21.90311 | 176660.520 | 92.09 |
| ^1B2g | 3 | 0.8469536 | 23.04678 | 185884.829 | 94.14 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4172654 | 11.35437 | 91579.160 | 98.64 |
| ^3B2g | 2 | 0.7918743 | 21.54800 | 173796.325 | 97.94 |
| ^3B2g | 3 | 0.8391322 | 22.83395 | 184168.239 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4712680 | 12.82385 | 103431.359 | 93.50 |
| ^1B3g | 2 | 0.8049246 | 21.90311 | 176660.520 | 92.09 |
| ^1B3g | 3 | 0.8469536 | 23.04678 | 185884.829 | 94.14 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4172654 | 11.35437 | 91579.160 | 98.64 |
| ^3B3g | 2 | 0.7918743 | 21.54800 | 173796.325 | 97.94 |
| ^3B3g | 3 | 0.8391322 | 22.83395 | 184168.239 | 98.09 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5500034 | 14.96635 | 120711.788 | 97.40 |
| ^1Au | 2 | 0.5604041 | 15.24937 | 122994.485 | 96.05 |
| ^1Au | 3 | 1.0722749 | 29.17808 | 235337.138 | 90.29 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5145958 | 14.00286 | 112940.713 | 99.32 |
| ^3Au | 2 | 0.5438257 | 14.79825 | 119355.941 | 98.82 |
| ^3Au | 3 | 0.9253018 | 25.17874 | 203080.259 | 4.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.4877898105
2 ^1Ag -108.4195763738
3 ^1Ag -108.3714472275
1 ^3Ag -108.5481251440
2 ^3Ag -108.4661783945
3 ^3Ag -108.3803377890
1 ^1B3u -108.6248835216
2 ^1B3u -108.4489339546
3 ^1B3u -108.4041005358
1 ^3B3u -108.7179347466
2 ^3B3u -108.4689912519
3 ^3B3u -108.4171135610
1 ^1B2u -108.6248835216
2 ^1B2u -108.4489339546
3 ^1B2u -108.4041005358
1 ^3B2u -108.7179347466
2 ^3B2u -108.4689912519
3 ^3B2u -108.4171135610
1 ^1B1g -108.3491219752
2 ^1B1g -108.3454229441
3 ^1B1g -108.2858095338
1 ^3B1g -108.3619501828
2 ^3B1g -108.3442991658
3 ^3B1g -108.3101425755
1 ^1B1u -108.6338300340
2 ^1B1u -108.5128334700
3 ^1B1u -108.4653362403
1 ^3B1u -108.7211447263
2 ^3B1u -108.6796253103
3 ^3B1u -108.5218117212
1 ^1B2g -108.7229656079
2 ^1B2g -108.3893089962
3 ^1B2g -108.3472799510
1 ^3B2g -108.7769682015
2 ^3B2g -108.4023592309
3 ^3B2g -108.3551013097
1 ^1B3g -108.7229656079
2 ^1B3g -108.3893089962
3 ^1B3g -108.3472799510
1 ^3B3g -108.7769682015
2 ^3B3g -108.4023592309
3 ^3B3g -108.3551013097
1 ^1Au -108.6442301800
2 ^1Au -108.6338294479
3 ^1Au -108.1219586501
1 ^3Au -108.6796378018
2 ^3Au -108.6504078748
3 ^3Au -108.2689318077
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5122.177 1107.604
Date and time (Linux) : Wed Oct 9 09:39:42 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 25 minutes 23 seconds
Total wall time used in DALTON: 18 minutes 28 seconds
Date and time (Linux) : Wed Oct 9 09:39:42 2019
Host name : nazare014.cluster
Reference in New Issue Copy Permalink