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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-24.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 Jan 22 23:43:07 2020
Host name : nazare080.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-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-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.20000000 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-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.293229 0.000000 1.000000 0.000000
IC 11.293229 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44750.62 MHz ( 1.492720 cm-1)
@ Nuclear repulsion energy : 20.416666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
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 s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
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: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.36 seconds
Total CPU time used in HERMIT: 2.55 seconds
Total wall time used in HERMIT: 0.65 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
-15.682495 -1.298979 -0.508019
Huckel EHT eigenvalues for symmetry : 2
-0.619055
Huckel EHT eigenvalues for symmetry : 3
-0.619055
Huckel EHT eigenvalues for symmetry : 5
-15.681787 -0.832970 -0.273349
Huckel EHT eigenvalues for symmetry : 6
-0.398345
Huckel EHT eigenvalues for symmetry : 7
-0.398345
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 23:43:08 2020
Host name : nazare080.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 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** 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 )
CPU time used in FORMSUP is 0.19 seconds
WALL time used in FORMSUP is 0.19 seconds
@ 1 -108.668625390 2.45D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013006
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.889340226 4.48D-01 -2.21D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005752
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.897944994 9.29D-02 -8.60D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009309
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.898682401 2.03D-02 -7.37D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008665
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.898723310 3.65D-03 -4.09D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008840
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.898724897 4.26D-04 -1.59D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008816
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.898724914 3.32D-05 -1.71D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008820
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.898724914 4.95D-06 -1.03D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008819
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.898724914 7.23D-07 -2.90D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.898724914387 7.23D-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 -15.73782837 -1.35374982 -0.61561224 0.27407481 0.39989917
0.76695860 1.11103781 1.25691908 1.65423673 2.48321536
2.84918350 2.94579513 3.03277499 3.33248788 4.33493523
6.61631274 6.73459128 7.03670511 7.24732368 8.64177872
8.78402004 8.92645538 9.10359826
2 B3u -0.55028774 0.36540066 0.98233791 1.36166189 2.48318622
2.57307690 3.15043400 3.47484389 6.72041035 7.07145796
8.66404273 8.71585717 9.19520984 9.78839754 11.02651810
25.93009555
3 B2u -0.55028774 0.36540066 0.98233791 1.36166189 2.48318622
2.57307690 3.15043400 3.47484389 6.72041035 7.07145796
8.66404273 8.71585717 9.19520984 9.78839754 11.02651810
25.93009555
4 B1g 0.76695860 2.48321536 2.94579513 6.73459128 7.03670511
8.78402004 8.92645538 10.49487082
5 B1u -15.73627727 -0.83196015 0.27862243 0.53868403 0.68573391
1.09457215 1.22131972 1.47951215 2.70562760 3.09623664
3.15754844 3.18855413 3.47584059 4.73253761 5.41883931
6.78884032 7.22389208 7.94943761 8.62033704 9.01754926
9.09707473 9.67302695
6 B2g 0.07854696 0.48660081 1.35320574 1.63411639 2.86697174
3.05859971 3.36446003 4.53112726 7.73907296 8.09432457
8.71200829 8.86230216 9.50209145 11.24286723 15.95524186
26.26808715
7 B3g 0.07854696 0.48660081 1.35320574 1.63411639 2.86697174
3.05859971 3.36446003 4.53112726 7.73907296 8.09432457
8.71200829 8.86230216 9.50209145 11.24286723 15.95524186
26.26808715
8 Au 1.09457215 3.09623664 3.47584059 7.22389208 8.62033704
9.09707473 9.67302695 11.40191493
E(LUMO) : 0.07854696 au (symmetry 7)
- E(HOMO) : -0.55028774 au (symmetry 2)
------------------------------------------
gap : 0.62883470 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.536 0.281
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.898724914387
@ Nuclear repulsion: 20.416666666667
@ Electronic energy: -129.315391581053
@ Final gradient norm: 0.000000723203
Date and time (Linux) : Wed Jan 22 23:43:08 2020
Host name : nazare080.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 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 0.7089 -0.0087 0.0030 0.0894 0.0074 0.0000 0.1986
2 N :s 0.0069 0.6354 0.2374 0.0884 0.0157 0.0000 1.1845
3 N :s 0.0009 0.0083 -0.0225 -0.7906 -0.1680 -0.0000 -1.8982
4 N :s -0.0055 -0.0503 0.0383 -0.2138 -0.1132 0.0000 1.3787
5 N :s -0.0031 -0.0995 0.1794 3.1924 0.2832 -0.0000 3.6224
6 N :pz -0.0095 -0.2587 0.6861 -0.1377 0.1834 0.0000 -0.0291
7 N :pz 0.0053 0.0018 -0.0078 0.1335 -0.7194 -0.0000 -0.4451
8 N :pz 0.0050 0.0508 -0.0453 -0.6111 3.3091 -0.0000 2.1233
9 N :pz 0.0023 0.0497 -0.0564 0.1262 -1.7277 0.0000 -0.9046
10 N :dxx -0.0006 0.0003 0.0014 -0.0306 -0.0048 0.0787 -0.0776
11 N :dyy -0.0006 0.0003 0.0014 -0.0306 -0.0048 -0.0787 -0.0776
12 N :dzz -0.0009 0.0038 -0.0023 -0.0276 -0.0019 -0.0000 -0.0267
13 N :dxx 0.0010 -0.0063 0.0014 -0.0465 0.0116 -0.3494 -0.0757
14 N :dyy 0.0010 -0.0063 0.0014 -0.0465 0.0116 0.3494 -0.0757
15 N :dzz 0.0029 0.0110 -0.0172 -0.0799 -0.0761 0.0000 -0.3091
16 N :dxx 0.0003 -0.0006 -0.0099 -0.5857 -0.1475 0.3396 -1.3229
17 N :dyy 0.0003 -0.0006 -0.0099 -0.5857 -0.1475 -0.3396 -1.3229
18 N :dzz 0.0004 0.0108 -0.0206 -0.5953 -0.0405 -0.0000 -0.8264
19 N :fxxz -0.0002 -0.0002 0.0001 0.0048 -0.0203 -0.0016 -0.0090
20 N :fyyz -0.0002 -0.0002 0.0001 0.0048 -0.0203 0.0016 -0.0090
21 N :fzzz -0.0003 -0.0015 0.0011 0.0042 -0.0178 -0.0000 -0.0075
22 N :fxxz -0.0001 -0.0006 -0.0008 0.0598 -0.3489 0.0006 -0.2096
23 N :fyyz -0.0001 -0.0006 -0.0008 0.0598 -0.3489 -0.0006 -0.2096
24 N :fzzz -0.0003 -0.0042 0.0019 0.0665 -0.3666 0.0000 -0.2460
25 N :g500 -0.0001 0.0004 -0.0001 -0.0093 -0.0021 0.0332 -0.0250
26 N :g500 -0.0002 0.0009 -0.0001 -0.0187 -0.0043 0.0000 -0.0500
27 N :g500 -0.0005 0.0004 0.0004 -0.0175 -0.0061 0.0333 -0.0406
28 N :g500 -0.0001 0.0004 -0.0001 -0.0093 -0.0021 -0.0332 -0.0250
29 N :g500 -0.0005 0.0004 0.0004 -0.0175 -0.0061 -0.0333 -0.0406
Orbital 8 9 10 11 12 13
1 N :s -0.1207 -0.0692 -0.0000 0.2590 -0.0000 -0.3193
2 N :s -0.7335 -0.3308 -0.0000 0.6941 -0.0000 -0.6797
3 N :s 0.8391 0.6083 0.0000 -3.8375 0.0000 3.6144
4 N :s -1.6311 -2.6385 -0.0000 5.3615 -0.0000 -6.3379
5 N :s -1.0383 0.3995 0.0000 2.5960 0.0000 -1.6878
6 N :pz -0.4869 0.4234 -0.0000 -0.1222 -0.0000 0.1534
7 N :pz -1.2974 2.3806 -0.0000 -0.5916 -0.0000 -0.6533
8 N :pz 5.9997 -9.3481 0.0000 3.3179 0.0000 3.3572
9 N :pz -1.3212 0.1266 -0.0000 -0.7631 -0.0000 -0.6738
10 N :dxx 0.0133 -0.0161 -0.0786 -0.1380 -0.1744 0.0995
11 N :dyy 0.0133 -0.0161 0.0786 -0.1380 0.1744 0.0995
12 N :dzz 0.0771 0.1163 0.0000 -0.0253 0.0000 0.1882
13 N :dxx 0.1475 0.2352 0.5078 0.0556 1.2062 0.5259
14 N :dyy 0.1475 0.2352 -0.5078 0.0556 -1.2062 0.5259
15 N :dzz -0.1650 -0.4162 -0.0000 -1.1572 -0.0000 -0.3598
16 N :dxx 0.2274 -0.1876 -0.1598 -1.3144 -0.2460 0.7328
17 N :dyy 0.2274 -0.1876 0.1598 -1.3144 0.2460 0.7328
18 N :dzz 1.0540 1.1125 0.0000 -0.5898 0.0000 1.4393
19 N :fxxz -0.0364 0.0532 0.0278 -0.0197 -0.0150 -0.0319
20 N :fyyz -0.0364 0.0532 -0.0278 -0.0197 0.0150 -0.0319
21 N :fzzz -0.0258 0.0710 -0.0000 0.0049 0.0000 -0.0093
22 N :fxxz -0.6044 1.1194 -0.2920 -0.3806 0.1324 -0.4051
23 N :fyyz -0.6044 1.1194 0.2920 -0.3806 -0.1324 -0.4051
24 N :fzzz -0.6847 1.0963 -0.0000 -0.4668 -0.0000 -0.5455
25 N :g500 0.0031 -0.0100 -0.0370 -0.0530 -0.0841 0.0258
26 N :g500 0.0063 -0.0200 -0.0000 -0.1059 -0.0000 0.0516
27 N :g500 0.0188 0.0385 -0.0412 -0.0698 -0.0755 0.0871
28 N :g500 0.0031 -0.0100 0.0370 -0.0530 0.0841 0.0258
29 N :g500 0.0188 0.0385 0.0412 -0.0698 0.0755 0.0871
30 N :g500 0.0288 0.0441 0.0000 0.0134 0.0000 0.0744
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6228 -0.3072 -0.1283 0.7716 0.0000 0.2890 -0.7199
2 N :px -0.0067 0.7886 0.3260 2.2894 -0.0000 0.0428 2.0826
3 N :px -0.0210 -3.4316 -1.4561 -9.3641 0.0000 -0.0202 -9.1497
4 N :px 0.0008 1.1514 0.2415 0.7898 -0.0000 -0.0942 0.8113
5 N :dxz -0.0054 0.0162 -0.1487 0.0188 -0.0000 -0.2660 -0.0351
6 N :dxz -0.0144 -0.0473 0.6272 -0.1036 0.0000 1.8809 0.3219
7 N :dxz -0.0303 0.0351 -0.7457 -0.0264 -0.0000 -0.5397 -0.0931
8 N :fxxx 0.0003 0.0216 0.0068 0.0566 0.0154 -0.0080 0.0765
9 N :fxyy 0.0003 0.0216 0.0068 0.0566 -0.0461 -0.0080 0.0765
10 N :fxzz 0.0018 0.0191 0.0092 0.0539 -0.0000 0.0029 0.0795
11 N :fxxx 0.0009 0.3724 0.1461 1.0579 -0.1421 0.0059 1.3429
12 N :fxyy 0.0009 0.3724 0.1461 1.0579 0.4262 0.0059 1.3429
13 N :fxzz 0.0062 0.3686 0.1361 1.0693 -0.0000 -0.2073 1.2482
14 N :g500 -0.0003 0.0060 -0.0581 0.0103 0.0017 -0.1234 -0.0187
15 N :g500 -0.0003 0.0060 -0.0581 0.0103 -0.0052 -0.1234 -0.0187
16 N :g500 -0.0013 0.0064 -0.0608 0.0081 -0.0000 -0.1350 -0.0172
Orbital 8 9 10 11
1 N :px -0.0789 -0.0000 -0.8465 -3.9712
2 N :px -0.2784 0.0000 0.1298 0.5164
3 N :px 0.7114 0.0000 1.1354 5.2222
4 N :px 0.0314 0.0000 0.1485 0.7971
5 N :dxz -0.1803 -0.0000 -0.5720 0.4285
6 N :dxz 1.3718 0.0000 2.6122 -1.6196
7 N :dxz -0.5343 0.0000 -0.2961 0.1329
8 N :fxxx 0.0055 0.0010 -0.0409 0.1643
9 N :fxyy 0.0055 -0.0030 -0.0409 0.1643
10 N :fxzz -0.0548 -0.0000 0.2238 -0.0060
11 N :fxxx -0.2430 -0.0140 -0.0946 -0.5320
12 N :fxyy -0.2430 0.0420 -0.0946 -0.5320
13 N :fxzz 0.3623 0.0000 -0.1748 -0.4455
14 N :g500 -0.0829 -0.1370 -0.1386 0.1608
15 N :g500 -0.0829 0.4109 -0.1386 0.1608
16 N :g500 -0.0612 -0.0000 -0.4150 0.1678
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6228 -0.3072 -0.1283 0.7716 0.0000 0.2890 -0.7199
2 N :py -0.0067 0.7886 0.3260 2.2894 -0.0000 0.0428 2.0826
3 N :py -0.0210 -3.4316 -1.4561 -9.3641 0.0000 -0.0202 -9.1497
4 N :py 0.0008 1.1514 0.2415 0.7898 -0.0000 -0.0942 0.8113
5 N :dyz -0.0054 0.0162 -0.1487 0.0188 -0.0000 -0.2660 -0.0351
6 N :dyz -0.0144 -0.0473 0.6272 -0.1036 0.0000 1.8809 0.3219
7 N :dyz -0.0303 0.0351 -0.7457 -0.0264 -0.0000 -0.5397 -0.0931
8 N :fxxy 0.0003 0.0216 0.0068 0.0566 -0.0461 -0.0080 0.0765
9 N :fyyy 0.0003 0.0216 0.0068 0.0566 0.0154 -0.0080 0.0765
10 N :fyzz 0.0018 0.0191 0.0092 0.0539 -0.0000 0.0029 0.0795
11 N :fxxy 0.0009 0.3724 0.1461 1.0579 0.4262 0.0059 1.3429
12 N :fyyy 0.0009 0.3724 0.1461 1.0579 -0.1421 0.0059 1.3429
13 N :fyzz 0.0062 0.3686 0.1361 1.0693 -0.0000 -0.2073 1.2482
14 N :g500 -0.0003 0.0060 -0.0581 0.0103 -0.0052 -0.1234 -0.0187
15 N :g500 -0.0003 0.0060 -0.0581 0.0103 0.0017 -0.1234 -0.0187
16 N :g500 -0.0013 0.0064 -0.0608 0.0081 0.0000 -0.1350 -0.0172
Orbital 8 9 10 11
1 N :py -0.0789 0.0000 -0.8465 -3.9712
2 N :py -0.2784 -0.0000 0.1298 0.5164
3 N :py 0.7114 -0.0000 1.1354 5.2222
4 N :py 0.0314 -0.0000 0.1485 0.7971
5 N :dyz -0.1803 -0.0000 -0.5720 0.4285
6 N :dyz 1.3718 0.0000 2.6122 -1.6196
7 N :dyz -0.5343 0.0000 -0.2961 0.1329
8 N :fxxy 0.0055 -0.0030 -0.0409 0.1643
9 N :fyyy 0.0055 0.0010 -0.0409 0.1643
10 N :fyzz -0.0548 0.0000 0.2238 -0.0060
11 N :fxxy -0.2430 0.0420 -0.0946 -0.5320
12 N :fyyy -0.2430 -0.0140 -0.0946 -0.5320
13 N :fyzz 0.3623 0.0000 -0.1748 -0.4455
14 N :g500 -0.0829 0.4109 -0.1386 0.1608
15 N :g500 -0.0829 -0.1370 -0.1386 0.1608
16 N :g500 -0.0612 -0.0000 -0.4150 0.1678
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1575 0.1571 -0.3487 -0.0709 0.0000 1.9833 1.5290
2 N :dxy -0.6988 -1.0157 2.4123 0.1165 -0.0000 -7.4784 -5.6261
3 N :dxy 0.6792 0.3197 -0.4921 0.0246 0.0000 0.5804 0.4137
4 N :fxyz -0.0033 -0.0557 -0.0300 -0.1430 -0.0000 -0.5188 0.6419
5 N :fxyz 0.0012 0.5840 0.2647 0.1312 0.0000 0.1840 -0.2908
6 N :g500 0.0664 0.0740 -0.1682 -0.0884 0.2025 0.7655 0.5486
7 N :g500 0.0664 0.0740 -0.1682 -0.0884 -0.2025 0.7655 0.5486
8 N :g500 0.0666 0.0825 -0.1510 0.3885 0.0000 0.7351 0.6535
Orbital 8
1 N :dxy -2.2414
2 N :dxy 13.7023
3 N :dxy -0.7159
4 N :fxyz -0.0234
5 N :fxyz 0.0420
6 N :g500 -1.5244
7 N :g500 -1.5244
8 N :g500 -1.5184
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7089 -0.0026 0.0366 -0.0976 0.0207 0.0000 -0.1564
2 N :s 0.0060 0.6636 -0.1318 -0.4073 -0.3422 -0.0000 -0.7874
3 N :s 0.0013 0.0084 -0.0007 1.0802 -0.8283 0.0000 0.6390
4 N :s -0.0040 0.0245 -1.4495 1.8645 0.4565 -0.0000 4.5866
5 N :s -0.0040 0.0079 -4.2589 -14.7340 13.2523 -0.0000 -0.3091
6 N :pz -0.0091 0.2803 0.0520 0.3827 0.6460 0.0000 -0.7467
7 N :pz 0.0058 -0.0009 -0.2040 0.1539 0.1621 -0.0000 0.8458
8 N :pz 0.0018 -0.0416 1.9035 -0.4686 -2.0501 0.0000 -6.7750
9 N :pz 0.0024 -0.0235 3.1226 4.0385 -4.9801 -0.0000 -1.4947
10 N :dxx -0.0006 0.0022 -0.0082 0.0329 -0.0227 -0.0808 0.0363
11 N :dyy -0.0006 0.0022 -0.0082 0.0329 -0.0227 0.0808 0.0363
12 N :dzz -0.0009 0.0016 -0.0283 0.0354 0.0155 0.0000 0.0952
13 N :dxx 0.0010 -0.0007 -0.0170 0.0679 -0.0441 0.3643 0.0827
14 N :dyy 0.0010 -0.0007 -0.0170 0.0679 -0.0441 -0.3643 0.0827
15 N :dzz 0.0031 -0.0075 0.0823 0.0848 -0.1322 0.0000 -0.1661
16 N :dxx 0.0005 0.0053 -0.0218 1.1204 -0.8439 -0.5135 0.7024
17 N :dyy 0.0005 0.0053 -0.0218 1.1204 -0.8439 0.5135 0.7024
18 N :dzz 0.0008 0.0034 -0.7848 1.0457 0.3420 -0.0000 2.8290
19 N :fxxz -0.0002 0.0003 -0.0019 0.0030 0.0012 -0.0024 0.0146
20 N :fyyz -0.0002 0.0003 -0.0019 0.0030 0.0012 0.0024 0.0146
22 N :fxxz 0.0001 0.0026 -0.0985 0.0475 0.1001 0.0089 0.3818
23 N :fyyz 0.0001 0.0026 -0.0985 0.0475 0.1001 -0.0089 0.3818
24 N :fzzz 0.0000 0.0023 -0.0047 0.0615 -0.0361 -0.0000 0.1334
25 N :g500 -0.0001 0.0004 0.0007 0.0114 -0.0102 -0.0326 0.0046
26 N :g500 -0.0002 0.0008 0.0014 0.0228 -0.0205 -0.0000 0.0092
27 N :g500 -0.0004 0.0010 -0.0107 0.0206 -0.0028 -0.0347 0.0403
28 N :g500 -0.0001 0.0004 0.0007 0.0114 -0.0102 0.0326 0.0046
29 N :g500 -0.0004 0.0010 -0.0107 0.0206 -0.0028 0.0347 0.0403
30 N :g500 -0.0003 0.0007 -0.0208 0.0109 0.0175 -0.0000 0.0647
Orbital 8 9 10 11 12
1 N :s -0.1866 -0.0891 0.0000 0.2870 -0.2854
2 N :s -1.2019 -0.3625 0.0000 0.6601 -0.6537
3 N :s 2.8829 -1.8069 0.0000 -5.3049 4.0492
4 N :s -3.6218 12.4642 -0.0000 5.3166 -8.7751
5 N :s -18.7815 8.3336 -0.0000 11.5548 -5.7269
6 N :pz 0.3075 0.7659 -0.0000 -0.1131 0.0103
7 N :pz -0.2743 3.4971 -0.0000 -2.8280 -2.8985
8 N :pz 4.0327 -22.2886 0.0000 10.0938 13.1344
9 N :pz 5.3219 -3.7782 0.0000 -2.4920 1.1467
10 N :dxx 0.0747 -0.0015 -0.1460 -0.1319 0.1131
11 N :dyy 0.0747 -0.0015 0.1460 -0.1319 0.1131
12 N :dzz 0.0209 0.1427 -0.0000 -0.1285 0.1146
13 N :dxx 0.1767 -0.0263 1.1172 -0.3362 0.3357
14 N :dyy 0.1767 -0.0263 -1.1172 -0.3362 0.3357
15 N :dzz 0.3478 -0.7465 0.0000 -0.4171 0.3265
16 N :dxx 2.2734 -0.4202 -0.4206 -2.4515 0.9704
17 N :dyy 2.2734 -0.4202 0.4206 -2.4515 0.9704
18 N :dzz 0.0855 3.9954 -0.0000 -2.3123 -0.3205
19 N :fxxz -0.0039 0.0664 -0.0104 -0.0694 -0.0810
20 N :fyyz -0.0039 0.0664 0.0104 -0.0694 -0.0810
21 N :fzzz -0.0070 0.0327 -0.0000 -0.0277 -0.0420
22 N :fxxz -0.1817 1.4788 0.1096 -0.8488 -0.9720
23 N :fyyz -0.1817 1.4788 -0.1096 -0.8488 -0.9720
24 N :fzzz 0.0330 0.7915 -0.0000 -1.2615 -1.2868
25 N :g500 0.0311 -0.0220 -0.0673 -0.0515 0.0364
26 N :g500 0.0622 -0.0439 -0.0000 -0.1030 0.0729
27 N :g500 0.0314 0.0418 -0.0778 -0.0809 0.0814
28 N :g500 0.0311 -0.0220 0.0673 -0.0515 0.0364
29 N :g500 0.0314 0.0418 0.0778 -0.0809 0.0814
30 N :g500 -0.0140 0.1462 -0.0000 -0.0491 0.0281
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6514 0.4569 0.5456 -0.5109 -0.0000 -0.3883 0.6013
2 N :px 0.0932 -0.9077 0.8853 -3.0875 -0.0000 0.8216 -2.9610
3 N :px -0.4243 3.8967 -3.3227 12.8614 -0.0000 -2.9984 13.1245
4 N :px 0.4733 -2.1960 1.5615 -0.7010 0.0000 1.2585 -0.6780
5 N :dxz 0.0004 0.0178 -0.1071 -0.0705 -0.0000 -0.1328 -0.0716
6 N :dxz 0.0209 -0.0867 0.4877 0.3692 0.0000 1.1824 0.6654
7 N :dxz -0.0011 0.1796 -1.8521 -1.7068 0.0000 -1.9257 -1.6919
8 N :fxxx 0.0031 -0.0231 0.0261 -0.0654 0.0159 0.0425 -0.0815
9 N :fxyy 0.0031 -0.0231 0.0261 -0.0654 -0.0478 0.0425 -0.0815
10 N :fxzz 0.0017 -0.0214 0.0068 -0.0784 0.0000 -0.0019 -0.1189
11 N :fxxx 0.0476 -0.4097 0.4051 -1.3563 -0.1640 0.5019 -1.7090
12 N :fxyy 0.0476 -0.4097 0.4051 -1.3563 0.4920 0.5019 -1.7090
13 N :fxzz 0.0490 -0.4494 0.6201 -1.2378 0.0000 1.2427 -1.0837
14 N :g500 -0.0008 0.0072 -0.0382 -0.0234 -0.0017 -0.0602 -0.0291
15 N :g500 -0.0008 0.0072 -0.0382 -0.0234 0.0050 -0.0602 -0.0291
16 N :g500 -0.0012 0.0107 -0.0615 -0.0429 -0.0000 -0.1232 -0.0674
Orbital 8 9 10
1 N :px -0.1113 -0.0000 -1.7068
2 N :px -0.3632 -0.0000 0.4420
3 N :px 2.4598 0.0000 0.5939
4 N :px 0.3849 -0.0000 -0.1487
5 N :dxz -0.1277 -0.0000 0.8344
6 N :dxz -0.3273 0.0000 -2.7747
7 N :dxz -1.6109 -0.0000 1.5018
8 N :fxxx 0.0097 0.0166 0.0123
9 N :fxyy 0.0097 -0.0498 0.0123
10 N :fxzz -0.0652 0.0000 0.2080
11 N :fxxx -0.2481 0.0111 -0.0411
12 N :fxyy -0.2481 -0.0332 -0.0411
13 N :fxzz 0.9565 -0.0000 -0.8356
14 N :g500 -0.0745 -0.1533 0.1589
15 N :g500 -0.0745 0.4600 0.1589
16 N :g500 -0.0799 -0.0000 0.5870
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6514 0.4569 0.5456 -0.5109 -0.0000 -0.3883 0.6013
2 N :py 0.0932 -0.9077 0.8853 -3.0875 0.0000 0.8216 -2.9610
3 N :py -0.4243 3.8967 -3.3227 12.8614 -0.0000 -2.9984 13.1245
4 N :py 0.4733 -2.1960 1.5615 -0.7010 0.0000 1.2585 -0.6780
5 N :dyz 0.0004 0.0178 -0.1071 -0.0705 -0.0000 -0.1328 -0.0716
6 N :dyz 0.0209 -0.0867 0.4877 0.3692 0.0000 1.1824 0.6654
7 N :dyz -0.0011 0.1796 -1.8521 -1.7068 0.0000 -1.9257 -1.6919
8 N :fxxy 0.0031 -0.0231 0.0261 -0.0654 -0.0478 0.0425 -0.0815
9 N :fyyy 0.0031 -0.0231 0.0261 -0.0654 0.0159 0.0425 -0.0815
10 N :fyzz 0.0017 -0.0214 0.0068 -0.0784 0.0000 -0.0019 -0.1189
11 N :fxxy 0.0476 -0.4097 0.4051 -1.3563 0.4920 0.5019 -1.7090
12 N :fyyy 0.0476 -0.4097 0.4051 -1.3563 -0.1640 0.5019 -1.7090
13 N :fyzz 0.0490 -0.4494 0.6201 -1.2378 0.0000 1.2427 -1.0837
14 N :g500 -0.0008 0.0072 -0.0382 -0.0234 0.0050 -0.0602 -0.0291
15 N :g500 -0.0008 0.0072 -0.0382 -0.0234 -0.0017 -0.0602 -0.0291
16 N :g500 -0.0012 0.0107 -0.0615 -0.0429 -0.0000 -0.1232 -0.0674
Orbital 8 9 10
1 N :py -0.1113 -0.0000 -1.7068
2 N :py -0.3632 -0.0000 0.4420
3 N :py 2.4598 0.0000 0.5939
4 N :py 0.3849 -0.0000 -0.1487
5 N :dyz -0.1277 0.0000 0.8344
6 N :dyz -0.3273 -0.0000 -2.7747
7 N :dyz -1.6109 -0.0000 1.5018
8 N :fxxy 0.0097 -0.0498 0.0123
9 N :fyyy 0.0097 0.0166 0.0123
10 N :fyzz -0.0652 0.0000 0.2080
11 N :fxxy -0.2481 -0.0332 -0.0411
12 N :fyyy -0.2481 0.0111 -0.0411
13 N :fyzz 0.9565 -0.0000 -0.8356
14 N :g500 -0.0745 0.4600 0.1589
15 N :g500 -0.0745 -0.1533 0.1589
16 N :g500 -0.0799 0.0000 0.5870
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1615 -0.2920 0.0269 0.0000 -1.1164 0.3374 -1.1335
2 N :dxy -0.7286 2.2345 -0.2967 -0.0000 3.7981 -1.2026 2.2313
3 N :dxy 1.0270 -0.8412 -0.3572 0.0000 -0.5405 0.3606 -0.2583
4 N :fxyz 0.0048 -0.0208 -0.0904 -0.0000 0.1510 0.8522 0.0530
5 N :fxyz -0.0179 0.2193 1.0919 0.0000 0.2667 -0.6751 -0.3371
6 N :g500 0.0651 -0.1346 0.0125 0.2058 -0.3021 0.1011 -0.2117
7 N :g500 0.0651 -0.1346 0.0125 -0.2058 -0.3021 0.1011 -0.2117
8 N :g500 0.0695 -0.1556 0.0170 0.0000 -0.8581 0.2451 0.1740
Orbital 8
1 N :dxy -3.3442
2 N :dxy 17.7692
3 N :dxy -1.2133
4 N :fxyz 0.0233
5 N :fxyz -0.1805
6 N :g500 -1.9296
7 N :g500 -1.9296
8 N :g500 -1.7849
Total CPU time used in SIRIUS : 0.59 seconds
Total wall time used in SIRIUS : 0.30 seconds
Date and time (Linux) : Wed Jan 22 23:43:08 2020
Host name : nazare080.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7378
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7363
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 : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -109.3542746106971890
Iter. 1: Coupled cluster CC2 energy : -109.3535313476693176
Iter. 2: Coupled cluster CC2 energy : -109.3660330674644285
Iter. 3: Coupled cluster CC2 energy : -109.3688453194124151
Iter. 4: Coupled cluster CC2 energy : -109.3687559253678216
Iter. 5: Coupled cluster CC2 energy : -109.3687558321992128
Iter. 6: Coupled cluster CC2 energy : -109.3687609534079428
Iter. 7: Coupled cluster CC2 energy : -109.3687615132259054
Iter. 8: Coupled cluster CC2 energy : -109.3687615662361594
Iter. 9: Coupled cluster CC2 energy : -109.3687614473341938
Iter. 10: Coupled cluster CC2 energy : -109.3687614519323859
CC2 energy converged to within 0.10D-07 is -109.368761451932
Final 2-norm of the CC vector function: 5.80349768D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8987249144
Total MP2 energy: -109.3542746107
Total CC2 energy: -109.3687614519
+--------------------------------------------+
! 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: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5588416512 15.2068548840
2 0.6658506875 18.1187188834
3 0.6672158288 18.1558662678
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.809919800706894
@@ 1 2 -108.702910764454955
@@ 1 3 -108.701545623155056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6672 %
Double Excitation Contribution : 6.3328 %
||T1||/||T2|| : 3.8459
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 | 28 | | 0.953923 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.111694 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.111694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193564
Printed all double excitations greater than 0.050330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3248 %
Double Excitation Contribution : 3.6752 %
||T1||/||T2|| : 5.1195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.690237 |
| 3 3 | 1 1 | 70 | | 0.690237 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 55 55 | 1540 | 0.039955 |
| 3 3 3 3 | 1 1 1 1 | 70 70 | 2485 | -0.039955 |
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.040762 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.062867 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.040762 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.062867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196290
Printed all double excitations greater than 0.038342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9512 %
Double Excitation Contribution : 5.0488 %
||T1||/||T2|| : 4.3367
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 | 29 | | 0.753124 |
| 2 2 | 1 1 | 55 | | 0.421794 |
| 3 3 | 1 1 | 70 | | 0.421794 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.082178 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.082178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.194886
Printed all double excitations greater than 0.044939
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5293837205 14.4052638125
2 0.6448658498 17.5476924027
3 0.6603121370 17.9680072584
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.839377731453197
@@ 1 2 -108.723895602133922
@@ 1 3 -108.708449314931386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9143 %
Double Excitation Contribution (+/-): 0.7494 % / 1.3362 %
||T1||/||T2|| : 6.8517
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 | 28 | | 0.968244 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.040593 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.040593 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.053542 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.053542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197903
Printed all double excitations greater than 0.028884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8516 %
Double Excitation Contribution (+/-): 0.5381 % / 0.6103 %
||T1||/||T2|| : 9.2778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.654536 |
| 3 3 | 1 1 | 70 | | 0.654536 |
| 5 5 | 1 1 | 85 | | 0.246170 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.026242 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.027391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8543 %
Double Excitation Contribution (+/-): 0.2449 % / 0.9008 %
||T1||/||T2|| : 9.2888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.698672 |
| 3 3 | 1 1 | 70 | | -0.698672 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (-) 2470 | -0.032378 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.033710 |
| 7 6 3 2 | 2 1 1 1 | 74 57 | (-) 17213 | 0.025932 |
| 7 6 3 2 | 1 2 1 1 | 73 58 | (-) 17141 | 0.025932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021408
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4823547454 13.1255403034
2 0.5919027862 16.1064941290
3 0.6293500014 17.1254846895
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.886406706503493
@@ 2 2 -108.776858665777667
@@ 2 3 -108.739411450575091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1034 %
Double Excitation Contribution : 10.8966 %
||T1||/||T2|| : 2.8596
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 | 66 | | 0.923735 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.150220 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.084637 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.186196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.188789
Printed all double excitations greater than 0.066020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5564 %
Double Excitation Contribution : 3.4436 %
||T1||/||T2|| : 5.2952
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 | 31 | | 0.970249 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.069985 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050566 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.041386 |
| 6 5 1 1 | 2 18 2 2 | 18 46 | 17199 | -0.037149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196526
Printed all double excitations greater than 0.037114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0014 %
Double Excitation Contribution : 5.9986 %
||T1||/||T2|| : 3.9586
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 | 16 | | -0.952744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.051290 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.052612 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.102890 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.103905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193909
Printed all double excitations greater than 0.048984
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3972296275 10.8091680141
2 0.5725924927 15.5810343159
3 0.6253407662 17.0163878515
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.971531824411059
@@ 2 2 -108.796168959184499
@@ 2 3 -108.743420685721205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7452 %
Double Excitation Contribution (+/-): 0.5780 % / 1.6768 %
||T1||/||T2|| : 6.5841
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 | 66 | | 0.967336 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.049903 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.066549 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.050318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9231 %
Double Excitation Contribution (+/-): 0.3465 % / 0.7303 %
||T1||/||T2|| : 9.5845
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 | 31 | | 0.947253 |
| 2 1 | 1 2 | 16 | | 0.238750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024023 |
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.020790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7640 %
Double Excitation Contribution (+/-): 0.6929 % / 1.5430 %
||T1||/||T2|| : 6.6124
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 | 31 | | 0.238060 |
| 2 1 | 1 2 | 16 | | -0.950665 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.036680 |
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.039279 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.051361 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.050501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197751
Printed all double excitations greater than 0.029906
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4823547454 13.1255403034
2 0.5919027862 16.1064941290
3 0.6293500014 17.1254846895
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.886406706503507
@@ 3 2 -108.776858665777667
@@ 3 3 -108.739411450575290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1034 %
Double Excitation Contribution : 10.8966 %
||T1||/||T2|| : 2.8596
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 | 66 | | 0.923735 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.186196 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.084637 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.150220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.188789
Printed all double excitations greater than 0.066020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5564 %
Double Excitation Contribution : 3.4436 %
||T1||/||T2|| : 5.2952
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 | 39 | | 0.970249 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050566 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.069985 |
| 7 6 1 2 | 9 1 1 1 | 9 57 | 18103 | -0.037149 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.041386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196526
Printed all double excitations greater than 0.037114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0014 %
Double Excitation Contribution : 5.9986 %
||T1||/||T2|| : 3.9586
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 | 16 | | -0.952744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.051290 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.052612 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.103905 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.102890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193909
Printed all double excitations greater than 0.048984
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3972296275 10.8091680141
2 0.5725924927 15.5810343159
3 0.6253407662 17.0163878515
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.971531824411059
@@ 3 2 -108.796168959184513
@@ 3 3 -108.743420685721389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7452 %
Double Excitation Contribution (+/-): 0.5780 % / 1.6768 %
||T1||/||T2|| : 6.5841
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 | 66 | | 0.967336 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.050318 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.066549 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.049903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197732
Printed all double excitations greater than 0.030032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9231 %
Double Excitation Contribution (+/-): 0.3465 % / 0.7303 %
||T1||/||T2|| : 9.5845
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 | 39 | | 0.947253 |
| 3 1 | 1 2 | 16 | | 0.238750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024023 |
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.020790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7640 %
Double Excitation Contribution (+/-): 0.6929 % / 1.5430 %
||T1||/||T2|| : 6.6124
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 | 39 | | 0.238060 |
| 3 1 | 1 2 | 16 | | -0.950665 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.036680 |
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.039279 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.050501 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.051361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197751
Printed all double excitations greater than 0.029906
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6658506474 18.1187177930
2 0.6714651150 18.2714952282
3 0.9607448856 26.1431982102
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.702910804528216
@@ 4 2 -108.697296336918939
@@ 4 3 -108.408016566319176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6217 %
Double Excitation Contribution : 4.3783 %
||T1||/||T2|| : 4.6733
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 | 32 | | 0.687717 |
| 3 2 | 1 1 | 17 | | 0.687708 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.044159 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.046109 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.044158 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.046107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9839 %
Double Excitation Contribution : 4.0161 %
||T1||/||T2|| : 4.8887
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 | 32 | | 0.689084 |
| 3 2 | 1 1 | 17 | | -0.689071 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.042012 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.042009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195943
Printed all double excitations greater than 0.040080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9803 %
Double Excitation Contribution : 6.0197 %
||T1||/||T2|| : 3.9512
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 | 9 | | 0.968064 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.068168 |
| 7 5 2 1 | 9 18 1 1 | 25 18 | 20475 | -0.052935 |
| 6 5 3 1 | 9 18 1 1 | 41 18 | 20491 | -0.052935 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.100080 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.100080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.193887
Printed all double excitations greater than 0.049070
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6603131455 17.9680347020
2 0.6716626388 18.2768701230
3 0.9579170564 26.0662490630
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.708448306398211
@@ 4 2 -108.697098813162555
@@ 4 3 -108.410844395531953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8543 %
Double Excitation Contribution (+/-): 0.2449 % / 0.9007 %
||T1||/||T2|| : 9.2890
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 | 32 | | 0.698659 |
| 3 2 | 1 1 | 17 | | 0.698685 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.004464 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.004463 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006099 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004920 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006793 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004435 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011300 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.007481 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004920 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006792 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006098 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004860 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.008625 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.009743 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.008625 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004860 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.005771 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010974 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004434 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011299 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.007482 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.005771 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.010975 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | -0.005367 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.005008 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.004821 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006233 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016466 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.007450 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015916 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.009864 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.007893 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.006913 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.010373 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009367 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010057 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.006447 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.007555 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.007612 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.010830 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.006962 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.005367 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005007 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | -0.004821 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006232 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.015916 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.007892 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.006913 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.010373 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.009368 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.010057 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016466 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007449 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.006446 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.007554 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.007613 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.010831 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.006961 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.009862 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006866 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008543 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.004348 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006866 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008543 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.004348 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.018614 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.012098 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.007716 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.021098 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005229 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006208 |
| 8 5 1 1 | 2 13 1 2 | 2 41 | (-) 21740 | 0.004689 |
| 7 5 2 1 | 6 6 1 2 | 22 34 | (-) 21368 | -0.005067 |
| 7 5 2 1 | 7 6 1 2 | 23 34 | (+) 21369 | 0.005963 |
| 7 5 2 1 | 7 6 1 2 | 23 34 | (-) 21369 | -0.004828 |
| 7 5 2 1 | 9 6 1 2 | 25 34 | (-) 21371 | 0.004676 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005208 |
| 7 5 2 1 | 9 8 1 2 | 25 36 | (+) 21483 | 0.004983 |
| 7 5 2 1 | 9 8 1 2 | 25 36 | (-) 21483 | -0.004642 |
| 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | 0.006831 |
| 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | -0.007013 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005918 |
| 4 5 5 1 | 3 5 1 2 | 51 33 | (-) 21341 | 0.004616 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.015098 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | (-) 21396 | -0.005471 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.017571 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004759 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | -0.005131 |
| 8 6 1 2 | 6 11 2 1 | 14 67 | (-) 23208 | -0.005067 |
| 8 6 1 2 | 7 11 2 1 | 15 67 | (+) 23209 | 0.005963 |
| 8 6 1 2 | 7 11 2 1 | 15 67 | (-) 23209 | -0.004829 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.015099 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | (-) 23252 | -0.005470 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.017569 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004760 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.005131 |
| 7 6 2 2 | 1 11 1 1 | 17 67 | (-) 23211 | 0.004676 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005208 |
| 7 6 2 2 | 1 13 1 1 | 17 69 | (+) 23323 | 0.004983 |
| 7 6 2 2 | 1 13 1 1 | 17 69 | (-) 23323 | -0.004642 |
| 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | 0.006831 |
| 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | -0.007013 |
| 6 6 3 2 | 11 10 1 1 | 43 66 | (-) 23181 | 0.004616 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.018610 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.007715 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.012095 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.021095 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005229 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006207 |
| 8 7 1 3 | 2 2 2 1 | 10 74 | (-) 23596 | 0.004689 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.004281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7013 %
Double Excitation Contribution (+/-): 0.2555 % / 1.0432 %
||T1||/||T2|| : 8.7179
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 | 32 | | 0.698811 |
| 3 2 | 1 1 | 17 | | -0.698789 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.023569 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.023569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0555 %
Double Excitation Contribution (+/-): 0.6187 % / 1.3258 %
||T1||/||T2|| : 7.1012
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 | 9 | | 0.987281 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.038759 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.038759 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.050277 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.050277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027889
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3135808541 8.5329691031
2 0.4784298471 13.0187383857
3 0.5674095072 15.4399981038
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.055180597786020
@@ 5 2 -108.890331604877403
@@ 5 3 -108.801351944768257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4646 %
Double Excitation Contribution : 2.5354 %
||T1||/||T2|| : 6.2001
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 | 57 | | -0.687974 |
| 7 3 | 1 1 | 73 | | 0.687974 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.034753 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.034753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9140 %
Double Excitation Contribution : 3.0860 %
||T1||/||T2|| : 5.6039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 30 | | -0.218523 |
| 5 1 | 3 2 | 31 | | -0.261497 |
| 6 2 | 1 1 | 57 | | 0.624049 |
| 7 3 | 1 1 | 73 | | 0.624049 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.035593 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.035593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8365 %
Double Excitation Contribution : 6.1635 %
||T1||/||T2|| : 3.9019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.943774 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.055254 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.051130 |
| 1 1 5 1 | 22 3 1 2 | 110 30 | 3445 | 0.054718 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.104770 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.104770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193738
Printed all double excitations greater than 0.049653
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2101182671 5.7176088965
2 0.2518425383 6.8529840693
3 0.5430425719 14.7769400670
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.158643184800553
@@ 5 2 -109.116918913660328
@@ 5 3 -108.825718880009234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4420 %
Double Excitation Contribution (+/-): 0.1844 % / 0.3736 %
||T1||/||T2|| : 13.3496
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 | 57 | | 0.685285 |
| 7 3 | 1 1 | 73 | | 0.685285 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003427 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003384 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003427 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003384 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003142 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003586 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003104 |
| 7 1 3 1 | 8 3 1 2 | 80 30 | (-) 3415 | 0.003462 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004413 |
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003562 |
| 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | -0.003020 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003338 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003142 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003586 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.003104 |
| 1 1 5 1 | 7 3 1 2 | 95 30 | (-) 3430 | 0.003462 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004413 |
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003562 |
| 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | -0.003020 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003338 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011846 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.005156 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007502 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009865 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.005329 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006861 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003492 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003777 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003777 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006045 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009865 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.010209 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.005329 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006320 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006861 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007146 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005706 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003795 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003364 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003180 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005319 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011846 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.005156 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007502 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003492 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003294 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003001 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003294 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003001 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004131 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003734 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004464 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003037 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004464 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003037 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008191 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003199 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.004697 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008191 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003199 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004697 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003898 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005478 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.005293 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004402 |
| 5 1 2 2 | 1 4 1 1 | 33 34 | (+) 15652 | 0.003178 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003467 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003087 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003692 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003369 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006820 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008130 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006003 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003251 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008130 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006003 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006577 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003928 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003727 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003138 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004131 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003734 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008191 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003199 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003037 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004464 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003037 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004697 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008191 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003199 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004697 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003898 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004464 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008130 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006003 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004402 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005293 |
| 7 1 1 3 | 1 4 2 1 | 17 42 | (+) 23023 | 0.003178 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003467 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006577 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003251 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003928 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003727 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003087 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003692 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.003369 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006820 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008130 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006003 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005478 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003138 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006045 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.010209 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006320 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005319 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007146 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005706 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003795 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003364 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.002988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4068 %
Double Excitation Contribution (+/-): 0.1430 % / 0.4502 %
||T1||/||T2|| : 12.9449
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 | 57 | | 0.689055 |
| 7 3 | 1 1 | 73 | | -0.689055 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003319 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003373 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003319 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003373 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003787 |
| 7 1 3 1 | 8 3 1 2 | 80 30 | (-) 3415 | 0.003349 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004690 |
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003524 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003364 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003787 |
| 1 1 5 1 | 7 3 1 2 | 95 30 | (-) 3430 | -0.003349 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004690 |
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | 0.003524 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003364 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012170 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.005370 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007617 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.006546 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012112 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006967 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006192 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003273 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008510 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006615 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003372 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004429 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003938 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003425 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003915 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003569 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003569 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.009167 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006546 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006618 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012112 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.007075 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006967 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008510 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006615 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004429 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003938 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003425 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003915 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006192 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012170 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.005370 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007617 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003273 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003372 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004132 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003783 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004121 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008137 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003289 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.004687 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003498 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004059 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006185 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.005498 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004606 |
| 5 1 2 2 | 1 4 1 1 | 33 34 | (+) 15652 | 0.003185 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003505 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003337 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004100 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.003630 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003632 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.007450 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003162 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.007819 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005880 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003229 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003117 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004132 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003783 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003498 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004121 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008137 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003289 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004687 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004059 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003229 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004606 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003337 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005498 |
| 7 1 1 3 | 1 4 2 1 | 17 42 | (+) 23023 | -0.003185 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003505 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.003630 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003162 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004100 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003632 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007450 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007819 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005880 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.006185 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003117 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004430 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003956 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.004065 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004156 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.004050 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003169 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004430 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003956 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.009167 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006618 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007075 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.004065 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004156 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.004050 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.003081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9398 %
Double Excitation Contribution (+/-): 0.7233 % / 1.3369 %
||T1||/||T2|| : 6.8948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.950127 |
| 5 1 | 3 2 | 31 | | 0.232722 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.052035 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.052035 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.039054 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.039054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197929
Printed all double excitations greater than 0.028707
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
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 0.2774623259 7.5501339528
2 0.6167332439 16.7821652555
3 0.7402742739 20.1438876890
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.091299126072215
@@ 6 2 -108.752028208007005
@@ 6 3 -108.628487177988760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6072 %
Double Excitation Contribution : 5.3928 %
||T1||/||T2|| : 4.1885
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 | 17 | | 0.956433 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056207 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.048190 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.120166 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194532
Printed all double excitations greater than 0.046445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4286 %
Double Excitation Contribution : 3.5714 %
||T1||/||T2|| : 5.1962
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 | 33 | | 0.954938 |
| 5 2 | 3 1 | 35 | | 0.206361 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.044816 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | 0.038679 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.039428 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.046568 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.049662 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.042945 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.051605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3224 %
Double Excitation Contribution : 7.6776 %
||T1||/||T2|| : 3.4677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 2 | 18 | | -0.929388 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.106803 |
| 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | -0.107835 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | -0.081883 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | -0.071973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.192169
Printed all double excitations greater than 0.055417
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
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 0.2375505351 6.4640788807
2 0.5943041569 16.1718387521
3 0.7314265158 19.9031279418
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.131210916801805
@@ 6 2 -108.774457294992260
@@ 6 3 -108.637334936167264
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5858 %
Double Excitation Contribution (+/-): 0.4321 % / 0.9820 %
||T1||/||T2|| : 8.3494
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 | 17 | | 0.974359 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.036878 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048057 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.036742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9954 %
Double Excitation Contribution (+/-): 0.2858 % / 0.7188 %
||T1||/||T2|| : 9.9267
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 | 33 | | 0.922567 |
| 5 2 | 3 1 | 35 | | 0.318534 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.020912 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.024414 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.020242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8860 %
Double Excitation Contribution (+/-): 0.6999 % / 1.4141 %
||T1||/||T2|| : 6.8047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 34 | | -0.365193 |
| 5 2 | 3 1 | 35 | | -0.251704 |
| 6 1 | 2 2 | 18 | | -0.840051 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 11 1 1 | 3 41 | (+) 4603 | -0.040666 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | -0.045339 |
| 5 1 1 2 | 6 22 2 1 | 34 52 | (-) 5899 | -0.043881 |
| 4 1 5 3 | 3 11 1 1 | 51 49 | (+) 25832 | 0.034104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029079
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2774623259 7.5501339528
2 0.6167332439 16.7821652555
3 0.7402742739 20.1438876890
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.091299126072229
@@ 7 2 -108.752028208007005
@@ 7 3 -108.628487177988916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6072 %
Double Excitation Contribution : 5.3928 %
||T1||/||T2|| : 4.1885
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 | 17 | | 0.956433 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056207 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.048190 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098365 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.120166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194532
Printed all double excitations greater than 0.046445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4286 %
Double Excitation Contribution : 3.5714 %
||T1||/||T2|| : 5.1962
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 | 41 | | 0.954938 |
| 5 3 | 3 1 | 43 | | 0.206361 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.044816 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | 0.038679 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.039428 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.042945 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.046568 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.051605 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.049662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196396
Printed all double excitations greater than 0.037796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3224 %
Double Excitation Contribution : 7.6776 %
||T1||/||T2|| : 3.4677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 2 | 18 | | -0.929388 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | -0.107835 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.106803 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | -0.071973 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | -0.081883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.192169
Printed all double excitations greater than 0.055417
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2375505351 6.4640788807
2 0.5943041569 16.1718387521
3 0.7314265158 19.9031279418
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.131210916801805
@@ 7 2 -108.774457294992274
@@ 7 3 -108.637334936167377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5858 %
Double Excitation Contribution (+/-): 0.4321 % / 0.9820 %
||T1||/||T2|| : 8.3494
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 | 17 | | 0.974359 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.036742 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048057 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.036878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9954 %
Double Excitation Contribution (+/-): 0.2858 % / 0.7188 %
||T1||/||T2|| : 9.9267
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 | 41 | | 0.922567 |
| 5 3 | 3 1 | 43 | | 0.318534 |
+-----------------------------------------------------------------------------+
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.020242 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.020912 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.024414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8860 %
Double Excitation Contribution (+/-): 0.6999 % / 1.4141 %
||T1||/||T2|| : 6.8047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 42 | | -0.365193 |
| 5 3 | 3 1 | 43 | | -0.251704 |
| 7 1 | 2 2 | 18 | | -0.840051 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 3 1 1 | 3 41 | (+) 4603 | -0.034104 |
| 5 1 1 3 | 3 3 1 1 | 3 41 | (-) 4603 | -0.043881 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | (+) 5899 | -0.040666 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | -0.045339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.197875
Printed all double excitations greater than 0.029079
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2899440602 7.8897792214
2 0.3135808898 8.5329700729
3 0.7917020529 21.5433087402
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.078817391735100
@@ 8 2 -109.055180562146361
@@ 8 3 -108.577059399070919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8626 %
Double Excitation Contribution : 2.1374 %
||T1||/||T2|| : 6.7666
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 | 33 | | 0.687118 |
| 7 2 | 1 1 | 17 | | -0.687115 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | 125 | 0.006628 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | -0.006706 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | 140 | -0.006628 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | 0.006706 |
| 5 4 1 1 | 27 7 1 2 | 27 15 | 1637 | -0.006565 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.009626 |
| 5 4 1 1 | 1 7 2 2 | 29 15 | 1639 | 0.006977 |
| 5 4 1 1 | 14 7 2 2 | 42 15 | 1652 | 0.006565 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.009626 |
| 5 4 1 1 | 16 7 2 2 | 44 15 | 1654 | -0.006977 |
| 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | 0.006139 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006716 |
| 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | -0.006139 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006716 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.006142 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.007756 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.006129 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.006142 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.007756 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.006129 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008033 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020332 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.017369 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.014699 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008214 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.009016 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008972 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.006453 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008168 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.016356 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021827 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.015126 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008214 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009851 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008255 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006381 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009824 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008130 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020333 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.017369 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.014699 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008214 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.009017 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008253 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006381 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008971 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.006453 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008168 |
| 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | 0.005886 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009825 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008130 |
| 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | -0.005886 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008035 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.016355 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021826 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.015126 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008214 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009851 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.005849 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008571 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007759 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017327 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.006705 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006128 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.009267 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006128 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009685 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.017327 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.006705 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.009686 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008496 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.005855 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.009266 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.006859 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.006859 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.007245 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.007245 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.016981 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.016981 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012184 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012183 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006430 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.005849 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008571 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007759 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.009266 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006128 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.009266 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006128 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.017327 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.006705 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.009685 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017327 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.006705 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009686 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008495 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.005856 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.016982 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.007245 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.006859 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.006859 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.007245 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.016981 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012184 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012183 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006431 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008034 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008214 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006164 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006865 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010827 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006827 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008214 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.006738 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008254 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007510 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006261 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.005873 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007173 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.006381 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.006340 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010622 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009974 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008034 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008214 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.006341 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010622 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006827 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009972 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006866 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008214 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.006739 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008254 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.007508 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006260 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.005873 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007173 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.006381 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006165 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.005848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4646 %
Double Excitation Contribution : 2.5354 %
||T1||/||T2|| : 6.2002
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 | 33 | | 0.687974 |
| 7 2 | 1 1 | 17 | | 0.687975 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.034753 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.034753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4669 %
Double Excitation Contribution : 4.5331 %
||T1||/||T2|| : 4.5891
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 | 34 | | 0.678446 |
| 7 2 | 2 1 | 18 | | 0.678503 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.046884 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.055041 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.046880 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.055045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195414
Printed all double excitations greater than 0.042582
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2518419355 6.8529676684
2 0.2883916917 7.8475371254
3 0.7860895134 21.3905837735
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.116919516383206
@@ 8 2 -109.080369760247208
@@ 8 3 -108.582671938498166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4068 %
Double Excitation Contribution (+/-): 0.1430 % / 0.4502 %
||T1||/||T2|| : 12.9448
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 | 33 | | 0.689059 |
| 7 2 | 1 1 | 17 | | 0.689051 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003319 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003373 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003319 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003373 |
| 5 4 1 1 | 27 7 1 2 | 27 15 | (-) 1637 | 0.003349 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004690 |
| 5 4 1 1 | 1 7 2 2 | 29 15 | (-) 1639 | -0.003525 |
| 5 4 1 1 | 14 7 2 2 | 42 15 | (-) 1652 | 0.003350 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004690 |
| 5 4 1 1 | 16 7 2 2 | 44 15 | (-) 1654 | -0.003525 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003364 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003364 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.003787 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.003787 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.008479 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.008043 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.006758 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003918 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004764 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004140 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010231 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.009439 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007826 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004814 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.003593 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003308 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.008482 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.008044 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.006758 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003918 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004765 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004140 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.003592 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003308 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009165 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010228 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.006618 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.009438 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007076 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007826 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004814 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004132 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003783 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008137 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003289 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004687 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003498 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004059 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004120 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.006185 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.005498 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.004606 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003338 |
| 5 4 2 2 | 1 4 1 1 | 33 34 | (+) 8982 | 0.003185 |
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | 0.003506 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003631 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003229 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004100 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003632 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.007451 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.004156 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003161 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007818 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005880 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003117 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004132 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003783 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004120 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003498 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008137 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003289 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004687 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004059 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007818 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.004606 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.005498 |
| 7 1 1 2 | 1 12 2 1 | 17 42 | (+) 16353 | 0.003186 |
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | 0.003506 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003631 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003338 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003161 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.004100 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003632 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.007451 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003229 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004156 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005880 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.006185 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003117 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004431 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003956 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005134 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003295 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004065 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003273 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004050 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003568 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003372 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003170 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004650 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003761 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003526 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004431 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003956 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007076 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004065 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004647 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003761 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003295 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003527 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003273 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004050 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.003569 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003372 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003170 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009165 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.006618 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.003081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2187 %
Double Excitation Contribution (+/-): 0.1753 % / 0.6060 %
||T1||/||T2|| : 11.2691
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 | 33 | | -0.691736 |
| 7 2 | 1 1 | 17 | | 0.691757 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004842 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004842 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.003902 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.003902 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.004675 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | 0.004042 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006470 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.009524 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.006558 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.004053 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.006150 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004935 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012009 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.010191 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008472 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | 0.005453 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | 0.004389 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | 0.004152 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.006471 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.009525 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.006558 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | 0.004053 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | -0.004389 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | -0.004152 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.006150 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004935 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.004675 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | -0.004042 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009418 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012008 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007878 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.010190 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007617 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.008472 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.005453 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004312 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | 0.003904 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.003690 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.003690 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.014946 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008547 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.017322 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004943 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004503 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.006336 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.005595 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.004728 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | -0.005928 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004305 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003623 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.007640 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.004389 |
| 5 1 2 3 | 20 1 1 1 | 52 39 | (-) 9416 | 0.003554 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.005928 |
| 2 1 5 3 | 9 22 1 1 | 77 60 | (-) 11184 | -0.003554 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004312 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003904 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003690 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.014946 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.003690 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.017322 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004943 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004503 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004728 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005595 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | 0.005928 |
| 7 1 1 2 | 12 17 2 1 | 28 47 | (-) 16779 | -0.003554 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.004305 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.003623 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.007640 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004389 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.005928 |
| 3 1 5 2 | 9 3 1 1 | 77 33 | (-) 15666 | 0.003554 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006337 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004675 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004042 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004555 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006643 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004272 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004152 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003774 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003603 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004946 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003889 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003806 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004675 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004042 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007617 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004946 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.003889 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004272 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003804 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004152 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003773 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003603 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.009418 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007878 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004555 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199217
Printed all double excitations greater than 0.003536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6807 %
Double Excitation Contribution (+/-): 0.3101 % / 1.0092 %
||T1||/||T2|| : 8.6485
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 | 34 | | 0.684703 |
| 7 2 | 2 1 | 18 | | 0.684573 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.023742 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.023742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198676
Printed all double excitations greater than 0.022972
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.3687614519323859
Iter. 1: Coupled cluster CCSD energy : -109.2993902781721545
Iter. 2: Coupled cluster CCSD energy : -109.3214194755408926
Iter. 3: Coupled cluster CCSD energy : -109.3249523894127009
Iter. 4: Coupled cluster CCSD energy : -109.3268069186355831
Iter. 5: Coupled cluster CCSD energy : -109.3271454665962779
Iter. 6: Coupled cluster CCSD energy : -109.3272098234174621
Iter. 7: Coupled cluster CCSD energy : -109.3272275587723783
Iter. 8: Coupled cluster CCSD energy : -109.3272306552401290
Iter. 9: Coupled cluster CCSD energy : -109.3272304364421359
Iter. 10: Coupled cluster CCSD energy : -109.3272306098119486
Iter. 11: Coupled cluster CCSD energy : -109.3272305866815515
Iter. 12: Coupled cluster CCSD energy : -109.3272306278325630
Iter. 13: Coupled cluster CCSD energy : -109.3272306187258067
CCSD energy converged to within 0.10D-07 is -109.327230618726
Final 2-norm of the CC vector function: 9.05223029D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8987249144
Total RSTAR energy: -109.3687614519
Total CCSD energy: -109.3272306187
+--------------------------------------------+
! 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: 29805
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 0.5368892652 14.6095000746
2 0.5704029587 15.5214540649
3 0.6261058738 17.0372074879
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.790341353489353
@@ 1 2 -108.756827659982719
@@ 1 3 -108.701124744933736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9548 %
Double Excitation Contribution : 94.0452 %
||T1||/||T2|| : 0.2516
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 | 28 | | 0.138490 |
| 2 2 | 1 1 | 55 | | -0.126458 |
| 3 3 | 1 1 | 70 | | -0.126458 |
| 5 5 | 1 1 | 85 | | 0.051941 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.360484 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.360484 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.724109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9155
Printed all single excitations greater than 0.048805
Printed all double excitations greater than 0.193954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4478 %
Double Excitation Contribution : 8.5522 %
||T1||/||T2|| : 3.2700
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 | 28 | | 0.940677 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.090702 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.090702 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.123703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191257
Printed all double excitations greater than 0.058488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2397 %
Double Excitation Contribution : 17.7603 %
||T1||/||T2|| : 2.1519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.634621 |
| 3 3 | 1 1 | 70 | | 0.634621 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.226461 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.128348 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.226461 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.128348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.181372
Printed all double excitations greater than 0.084286
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
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 0.5374169389 14.6238588046
2 0.5387656273 14.6605584839
3 0.6257658762 17.0279556817
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.789813679854760
@@ 1 2 -108.788464991414529
@@ 1 3 -108.701464742565406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0432 %
Double Excitation Contribution (+/-): 0.0936 % / 97.8632 %
||T1||/||T2|| : 0.1444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.097160 |
| 3 3 | 1 1 | 70 | | 0.097160 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.942213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.028588
Printed all double excitations greater than 0.197946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3697 %
Double Excitation Contribution (+/-): 0.3646 % / 1.2657 %
||T1||/||T2|| : 7.7678
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 | 28 | | 0.961540 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.045077 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.045077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198363
Printed all double excitations greater than 0.025537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3110 %
Double Excitation Contribution (+/-): 0.9177 % / 0.7713 %
||T1||/||T2|| : 7.6294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.674200 |
| 3 3 | 1 1 | 70 | | 0.674200 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.026907 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.071950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198304
Printed all double excitations greater than 0.025992
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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 0.4611341841 12.5480994546
2 0.5743961933 15.6301155045
3 0.6343988461 17.2628707434
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.866096434674745
@@ 2 2 -108.752834425430265
@@ 2 3 -108.692831772633397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6959 %
Double Excitation Contribution : 24.3041 %
||T1||/||T2|| : 1.7648
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 | 66 | | 0.850526 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.159730 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.352414 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.187757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.174007
Printed all double excitations greater than 0.098598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6579 %
Double Excitation Contribution : 4.3421 %
||T1||/||T2|| : 4.6936
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 | 31 | | 0.968116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.063964 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.044519 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.042165 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.045877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195610
Printed all double excitations greater than 0.041675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3311 %
Double Excitation Contribution : 13.6689 %
||T1||/||T2|| : 2.5131
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 | 16 | | -0.896414 |
| 6 5 | 1 1 | 66 | | 0.204417 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.079833 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.206074 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.075978 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.165984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.185829
Printed all double excitations greater than 0.073943
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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 0.3894566827 10.5976554258
2 0.5553639836 15.1122227338
3 0.5729498472 15.5907584240
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.937773936037644
@@ 2 2 -108.771866635138110
@@ 2 3 -108.754280771568489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2467 %
Double Excitation Contribution (+/-): 0.2103 % / 2.5431 %
||T1||/||T2|| : 5.9430
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 | 66 | | 0.962459 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.091903 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.033724 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.046213 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.054472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6947 %
Double Excitation Contribution (+/-): 0.2594 % / 1.0459 %
||T1||/||T2|| : 8.6955
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 | 31 | | 0.968472 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.026688 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.023382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7956 %
Double Excitation Contribution (+/-): 10.5338 % / 60.6705 %
||T1||/||T2|| : 0.6359
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 | 31 | | 0.168598 |
| 2 1 | 1 2 | 16 | | 0.485687 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.305654 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.507382 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.528311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.107323
Printed all double excitations greater than 0.168765
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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 0.4611341841 12.5480994546
2 0.5743961933 15.6301155045
3 0.6343988461 17.2628707434
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.866096434674745
@@ 3 2 -108.752834425430279
@@ 3 3 -108.692831772633227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.6959 %
Double Excitation Contribution : 24.3041 %
||T1||/||T2|| : 1.7648
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 | 66 | | 0.850526 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.352414 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.159730 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.187757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.174007
Printed all double excitations greater than 0.098598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6579 %
Double Excitation Contribution : 4.3421 %
||T1||/||T2|| : 4.6936
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 | 39 | | 0.968116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.044519 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.063964 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.042165 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.045877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.195610
Printed all double excitations greater than 0.041675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3311 %
Double Excitation Contribution : 13.6689 %
||T1||/||T2|| : 2.5131
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 | 16 | | -0.896414 |
| 7 5 | 1 1 | 66 | | 0.204417 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.206074 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.079833 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.075978 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.165984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.185829
Printed all double excitations greater than 0.073943
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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 0.3894566827 10.5976554258
2 0.5553639836 15.1122227338
3 0.5729498472 15.5907584240
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.937773936037644
@@ 3 2 -108.771866635138124
@@ 3 3 -108.754280771568475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2467 %
Double Excitation Contribution (+/-): 0.2103 % / 2.5431 %
||T1||/||T2|| : 5.9430
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 | 66 | | 0.962459 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.046213 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.033724 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.091903 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.054472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.197227
Printed all double excitations greater than 0.033186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6947 %
Double Excitation Contribution (+/-): 0.2594 % / 1.0459 %
||T1||/||T2|| : 8.6955
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 | 39 | | 0.968472 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.026688 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.023382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.7956 %
Double Excitation Contribution (+/-): 10.5338 % / 60.6705 %
||T1||/||T2|| : 0.6359
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 | 39 | | 0.168598 |
| 3 1 | 1 2 | 16 | | 0.485687 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.507382 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.305654 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.528311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.107323
Printed all double excitations greater than 0.168765
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
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 0.6004772178 16.3398162835
2 0.6261064712 17.0372237455
3 0.6422626108 17.4768546662
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.726753400903831
@@ 4 2 -108.701124147477401
@@ 4 3 -108.684968007923999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0344 %
Double Excitation Contribution : 99.9656 %
||T1||/||T2|| : 0.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | 0.012512 |
| 2 3 | 11 1 | 42 | | 0.003712 |
| 3 2 | 4 1 | 20 | | -0.012512 |
| 3 2 | 11 1 | 27 | | -0.003711 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.479818 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.479816 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.479819 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.479816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.003708
Printed all double excitations greater than 0.199966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9942 %
Double Excitation Contribution : 26.0058 %
||T1||/||T2|| : 1.6868
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 | 32 | | 0.601967 |
| 3 2 | 1 1 | 17 | | 0.601967 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.252100 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.177526 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.177526 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.252100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.172040
Printed all double excitations greater than 0.101992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1851 %
Double Excitation Contribution : 13.8149 %
||T1||/||T2|| : 2.4977
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 | 32 | | 0.651614 |
| 3 2 | 1 1 | 17 | | -0.651614 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.147197 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.147197 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.147197 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.147197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.185672
Printed all double excitations greater than 0.074337
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
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 0.5374168396 14.6238561046
2 0.5938360112 16.1590998578
3 0.6355087348 17.2930723512
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.789813779077875
@@ 4 2 -108.733394607550821
@@ 4 3 -108.691721883934534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0431 %
Double Excitation Contribution (+/-): 0.0936 % / 97.8633 %
||T1||/||T2|| : 0.1444
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 | 32 | | -0.097160 |
| 3 2 | 1 1 | 17 | | -0.097160 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.483305 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.458909 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.458909 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.483305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.028587
Printed all double excitations greater than 0.197946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9966 %
Double Excitation Contribution (+/-): 0.2524 % / 80.7510 %
||T1||/||T2|| : 0.4843
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 | 32 | | 0.302697 |
| 3 2 | 1 1 | 17 | | -0.302697 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.468770 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.385799 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.385799 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.468770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.087170
Printed all double excitations greater than 0.180004
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0335 %
Double Excitation Contribution (+/-): 0.2542 % / 2.7123 %
||T1||/||T2|| : 5.7192
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 | 32 | | 0.691356 |
| 3 2 | 1 1 | 17 | | 0.691356 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.038773 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.080095 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.080095 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.038773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.034447
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
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 0.2846435315 7.7455444986
2 0.4752809900 12.9330536271
3 0.5806487405 15.8002559686
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.042587087224405
@@ 5 2 -108.851949628708041
@@ 5 3 -108.746581878231638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0471 %
Double Excitation Contribution : 3.9529 %
||T1||/||T2|| : 4.9293
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 | 57 | | -0.681913 |
| 7 3 | 1 1 | 73 | | 0.681913 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.041911 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.041911 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.051530 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.047538 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.051530 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196007
Printed all double excitations greater than 0.039764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2921 %
Double Excitation Contribution : 3.7079 %
||T1||/||T2|| : 5.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 30 | | -0.239807 |
| 5 1 | 3 2 | 31 | | -0.283374 |
| 6 2 | 1 1 | 57 | | 0.613125 |
| 7 3 | 1 1 | 73 | | 0.613125 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.048853 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.048853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1379 %
Double Excitation Contribution : 5.8621 %
||T1||/||T2|| : 4.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.936361 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.063571 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.049133 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.081468 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.081468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.194049
Printed all double excitations greater than 0.048423
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
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 0.1726841180 4.6989738813
2 0.2225121915 6.0548647336
3 0.5494477232 14.9512330994
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.154546500746761
@@ 5 2 -109.104718427251242
@@ 5 3 -108.777782895520815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4022 %
Double Excitation Contribution (+/-): 0.1667 % / 0.4310 %
||T1||/||T2|| : 12.8953
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 | 57 | | 0.684577 |
| 7 3 | 1 1 | 73 | | 0.684577 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003507 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003538 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003507 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003538 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003526 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004398 |
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003249 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003344 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003526 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004398 |
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003249 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003344 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008475 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004317 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.005815 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.003729 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004007 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003187 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004328 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003251 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003187 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003251 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004328 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005430 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005815 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009841 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005811 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.003729 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006611 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005231 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003732 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003151 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004858 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.008475 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004317 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004007 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003113 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003123 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003113 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003123 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003117 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004825 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004249 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006207 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003571 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003888 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006207 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003888 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009675 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003640 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003631 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005321 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009675 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003631 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005321 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004590 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003358 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004053 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003642 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003871 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009102 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003511 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004905 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004131 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003200 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004513 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009587 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003109 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010031 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006905 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010031 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006905 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006507 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003830 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003405 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003151 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003949 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003117 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004825 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004249 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009675 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003631 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003888 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003642 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003871 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006207 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003571 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003888 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005321 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009675 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003640 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003631 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005321 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004590 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003358 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004053 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006207 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010031 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006905 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004131 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004905 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003200 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006507 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003830 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003405 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.004513 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009587 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003109 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010031 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006905 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009102 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003511 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003151 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003949 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003187 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003187 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005430 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009841 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005811 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004858 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006611 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005231 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003732 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.003093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3331 %
Double Excitation Contribution (+/-): 0.0986 % / 0.5684 %
||T1||/||T2|| : 12.2042
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 | 57 | | 0.688243 |
| 7 3 | 1 1 | 73 | | -0.688243 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003650 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003607 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003650 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003607 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003557 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004443 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003388 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003557 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004443 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003388 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008114 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003914 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009789 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.013640 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.008651 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006732 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003427 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009361 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006897 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003830 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004954 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003998 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003541 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003814 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004206 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004206 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009789 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003628 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.013640 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003406 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.008651 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009361 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006897 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004954 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003998 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003541 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003814 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006732 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.008114 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003914 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003427 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003830 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004729 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004362 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005968 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003588 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003804 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009896 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003702 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003911 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005366 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003920 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004361 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003507 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004122 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004030 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003820 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009494 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003555 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004843 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004110 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003942 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004724 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004427 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009961 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.009917 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006843 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003385 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003928 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004729 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004362 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003920 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004030 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003820 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005968 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003588 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003804 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009896 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003702 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003911 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005366 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004361 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003507 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004122 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003385 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004110 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003942 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004843 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004427 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004724 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.009961 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009917 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006843 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009494 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003555 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003928 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004627 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005213 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003290 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005731 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005692 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004260 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005819 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004198 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004627 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005213 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003290 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005731 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003628 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003406 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005692 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004260 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005819 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2105 %
Double Excitation Contribution (+/-): 0.3258 % / 1.4638 %
||T1||/||T2|| : 7.4081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.929394 |
| 5 1 | 3 2 | 31 | | 0.280140 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.041268 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.041268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198202
Printed all double excitations greater than 0.026755
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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 0.2722112460 7.4072448020
2 0.5972404841 16.2517402799
3 0.7476564555 20.3447670676
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.055019372694503
@@ 6 2 -108.729990134578713
@@ 6 3 -108.579574163226724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1946 %
Double Excitation Contribution : 5.8054 %
||T1||/||T2|| : 4.0281
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 | 17 | | 0.953388 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.049243 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.136171 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.083612 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.050443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194108
Printed all double excitations greater than 0.048189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1406 %
Double Excitation Contribution : 4.8594 %
||T1||/||T2|| : 4.4248
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 | 33 | | 0.938682 |
| 5 2 | 3 1 | 35 | | 0.233397 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.057073 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053783 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.056115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195080
Printed all double excitations greater than 0.044088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2113 %
Double Excitation Contribution : 15.7887 %
||T1||/||T2|| : 2.3095
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 | 69 | | 0.191045 |
| 6 1 | 1 1 | 1 | | 0.316295 |
| 6 1 | 2 2 | 18 | | -0.809695 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.257117 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.093042 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | -0.084708 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.161598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.183533
Printed all double excitations greater than 0.079470
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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 0.2272649007 6.1841925300
2 0.5732673510 15.5993981434
3 0.7216568963 19.6372830726
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.099965718039329
@@ 6 2 -108.753963267715832
@@ 6 3 -108.605573722438308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6956 %
Double Excitation Contribution (+/-): 0.2366 % / 1.0678 %
||T1||/||T2|| : 8.6985
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 | 17 | | 0.972939 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031277 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048990 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.025970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7674 %
Double Excitation Contribution (+/-): 0.2118 % / 1.0208 %
||T1||/||T2|| : 8.9514
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 | 33 | | 0.904691 |
| 5 2 | 3 1 | 35 | | 0.352122 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.029366 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2933 %
Double Excitation Contribution (+/-): 0.2134 % / 1.4934 %
||T1||/||T2|| : 7.5889
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 | 33 | | 0.308783 |
| 5 2 | 2 1 | 34 | | -0.653368 |
| 5 2 | 3 1 | 35 | | -0.480088 |
| 6 1 | 1 1 | 1 | | 0.245997 |
| 6 1 | 2 2 | 18 | | -0.371737 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.035808 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.028086 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.027356 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.044166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026129
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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 0.2722112460 7.4072448020
2 0.5972404841 16.2517402799
3 0.7476564555 20.3447670676
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.055019372694503
@@ 7 2 -108.729990134578728
@@ 7 3 -108.579574163226766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1946 %
Double Excitation Contribution : 5.8054 %
||T1||/||T2|| : 4.0281
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 | 17 | | 0.953388 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.049243 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.083612 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.136171 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.050443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.194108
Printed all double excitations greater than 0.048189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1406 %
Double Excitation Contribution : 4.8594 %
||T1||/||T2|| : 4.4248
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 | 41 | | 0.938682 |
| 5 3 | 3 1 | 43 | | 0.233397 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053783 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.057073 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.056115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195080
Printed all double excitations greater than 0.044088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2113 %
Double Excitation Contribution : 15.7887 %
||T1||/||T2|| : 2.3095
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 | 69 | | 0.191045 |
| 7 1 | 1 1 | 1 | | 0.316295 |
| 7 1 | 2 2 | 18 | | -0.809695 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.093042 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.257117 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | -0.084708 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.161598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.183533
Printed all double excitations greater than 0.079470
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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 0.2272649007 6.1841925300
2 0.5732673510 15.5993981434
3 0.7216568963 19.6372830726
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.099965718039329
@@ 7 2 -108.753963267715847
@@ 7 3 -108.605573722438322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6956 %
Double Excitation Contribution (+/-): 0.2366 % / 1.0678 %
||T1||/||T2|| : 8.6985
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 | 17 | | 0.972939 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.025970 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048990 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7674 %
Double Excitation Contribution (+/-): 0.2118 % / 1.0208 %
||T1||/||T2|| : 8.9514
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 | 41 | | 0.904691 |
| 5 3 | 3 1 | 43 | | 0.352122 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.029366 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.026003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2933 %
Double Excitation Contribution (+/-): 0.2134 % / 1.4934 %
||T1||/||T2|| : 7.5889
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 | 41 | | 0.308783 |
| 5 3 | 2 1 | 42 | | -0.653368 |
| 5 3 | 3 1 | 43 | | -0.480088 |
| 7 1 | 1 1 | 1 | | 0.245997 |
| 7 1 | 2 2 | 18 | | -0.371737 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.035808 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.028086 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.044166 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | 0.027356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198286
Printed all double excitations greater than 0.026129
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
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 0.2653865123 7.2215343491
2 0.2846437420 7.7455502267
3 0.7686741878 20.9166886558
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.061844106469835
@@ 8 2 -109.042586876718104
@@ 8 3 -108.558556430952777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2165 %
Double Excitation Contribution : 2.7835 %
||T1||/||T2|| : 5.9099
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 | 33 | | 0.684211 |
| 7 2 | 1 1 | 17 | | -0.684211 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | 125 | 0.006744 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | -0.006725 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | 140 | -0.006744 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | 0.006725 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.008572 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.008572 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.006887 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.006887 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010488 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006859 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.023961 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.015462 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.014230 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011044 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008191 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009507 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008060 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.016914 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021883 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.015127 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011044 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009610 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011799 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008471 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011923 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008152 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.023961 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.015462 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.014230 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011044 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008191 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011799 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008471 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009507 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008060 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011923 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008152 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010488 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006859 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.016914 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021883 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.015127 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011044 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009610 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006686 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009246 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008686 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019531 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.007650 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007717 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012248 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007717 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010513 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019531 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.007650 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.010513 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008118 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007128 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008483 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012248 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.008034 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.008034 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.008954 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.008954 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.020413 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020413 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013904 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013904 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008409 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006686 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009246 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008686 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012248 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007717 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012248 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007717 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019531 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.007650 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.010513 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019531 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.007650 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010513 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008118 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007128 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008483 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020413 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.008954 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.008034 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.008034 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.008954 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.020413 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013904 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013904 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008409 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010488 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.008511 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011044 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008713 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.010636 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012750 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.007614 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008754 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014329 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008846 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007312 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006859 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011044 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007294 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.006902 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011799 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008401 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007713 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008471 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.019171 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011913 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010488 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.007614 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011044 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007294 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.019171 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.008511 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008846 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011913 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008754 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006859 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011044 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008713 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.006902 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011799 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008401 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007714 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008471 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.010636 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.012750 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014329 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197197
Printed all double excitations greater than 0.006673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0471 %
Double Excitation Contribution : 3.9529 %
||T1||/||T2|| : 4.9293
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 | 33 | | 0.681911 |
| 7 2 | 1 1 | 17 | | 0.681911 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.051527 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.047540 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.051527 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.047540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196007
Printed all double excitations greater than 0.039764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4758 %
Double Excitation Contribution : 8.5242 %
||T1||/||T2|| : 3.2759
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 | 34 | | 0.662151 |
| 7 2 | 2 1 | 18 | | 0.662198 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.063356 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.076141 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.063352 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.076145 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.086175 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.069497 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.069493 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.086171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191286
Printed all double excitations greater than 0.058392
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
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 0.2225116936 6.0548511861
2 0.2575266632 7.0076569775
3 0.7647504568 20.8099185036
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.104718925111456
@@ 8 2 -109.069703955495868
@@ 8 3 -108.562480161967699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3331 %
Double Excitation Contribution (+/-): 0.0986 % / 0.5684 %
||T1||/||T2|| : 12.2041
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 | 33 | | 0.688240 |
| 7 2 | 1 1 | 17 | | 0.688240 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003651 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003608 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003651 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003608 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004443 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004443 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003388 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003388 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.003557 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.003557 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006727 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006894 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005158 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005482 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004074 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011179 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008499 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007408 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004309 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006727 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006894 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005158 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005482 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004074 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011179 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003627 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008499 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.003405 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007408 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004309 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004730 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004362 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009896 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003911 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003804 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004034 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003819 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003589 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005366 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003920 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003702 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004360 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003506 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004123 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005967 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009493 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003554 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004843 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.004110 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003942 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004428 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003385 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004723 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.009960 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.004260 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009917 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006843 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003928 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004730 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004362 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003589 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005967 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003804 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003920 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003702 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009896 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003911 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005366 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004360 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003506 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004123 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004034 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003819 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009917 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.004110 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004843 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004428 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003942 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.004723 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.009960 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003385 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004260 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006843 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009493 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003554 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003928 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004627 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005214 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.004334 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005357 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006622 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004136 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003516 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003291 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005693 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003427 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005820 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004208 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003830 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004198 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006531 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003458 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004627 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005214 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.003405 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005693 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006531 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004136 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003458 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003291 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003427 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005820 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004208 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003830 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004198 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.004334 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003627 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005357 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006622 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9402 %
Double Excitation Contribution (+/-): 0.1201 % / 0.9397 %
||T1||/||T2|| : 9.6621
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 | 33 | | -0.689886 |
| 7 2 | 1 1 | 17 | | 0.689886 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.025789 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.023884 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.025789 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.023884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7537 %
Double Excitation Contribution (+/-): 0.2278 % / 2.0185 %
||T1||/||T2|| : 6.5968
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 | 34 | | 0.679346 |
| 7 2 | 2 1 | 18 | | 0.679302 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.036248 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.036246 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.030200 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.030202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.197741
Printed all double excitations greater than 0.029975
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.3272306187258067
Iter. 1: Coupled cluster CC3 energy : -109.3619461693682382
Iter. 2: Coupled cluster CC3 energy : -109.3564165168676396
Iter. 3: Coupled cluster CC3 energy : -109.3575229028167968
Iter. 4: Coupled cluster CC3 energy : -109.3576671519957841
Iter. 5: Coupled cluster CC3 energy : -109.3577111214899986
Iter. 6: Coupled cluster CC3 energy : -109.3577355749426090
Iter. 7: Coupled cluster CC3 energy : -109.3577453169454117
Iter. 8: Coupled cluster CC3 energy : -109.3577467141899717
Iter. 9: Coupled cluster CC3 energy : -109.3577471566224091
Iter. 10: Coupled cluster CC3 energy : -109.3577472058502451
Iter. 11: Coupled cluster CC3 energy : -109.3577473188462790
Iter. 12: Coupled cluster CC3 energy : -109.3577473220589695
CC3 energy converged to within 0.10D-07 is -109.357747322059
Final 2-norm of the CC vector function: 2.07735166D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8987249144
Total RSTAR energy: -109.3272306187
Total CC3 energy: -109.3577473221
+--------------------------------------------+
! 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: 29805
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= 0.626106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4474589433 12.1759772236
2 0.5581817623 15.1888983924
3 0.5643233177 15.3560186167
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.910288378784458
@@ 1 2 -108.799565559777065
@@ 1 3 -108.793424004356027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9269 %
Double Excitation Contribution : 98.0731 %
||T1||/||T2|| : 0.1402
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 | 28 | | 0.057922 |
| 2 2 | 1 1 | 55 | | -0.078717 |
| 3 3 | 1 1 | 70 | | -0.078717 |
| 5 5 | 1 1 | 85 | | 0.029374 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.357654 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.357654 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.751143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9147
Printed all single excitations greater than 0.027763
Printed all double excitations greater than 0.198064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5341 %
Double Excitation Contribution : 13.4659 %
||T1||/||T2|| : 2.5350
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 | 28 | | 0.912957 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.102504 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.102504 |
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.128188 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.128188 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.075266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.186047
Printed all double excitations greater than 0.073392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9883 %
Double Excitation Contribution : 97.0117 %
||T1||/||T2|| : 0.1755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 30 | | 0.064526 |
| 2 2 | 1 1 | 55 | | 0.107754 |
| 3 3 | 1 1 | 70 | | -0.107754 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.543378 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.543378 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.288962 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.288962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8859
Printed all single excitations greater than 0.034573
Printed all double excitations greater than 0.196989
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= 0.564323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449292 12.225860
2 0.558672 15.202229
3 0.567111 15.431865
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= 0.567111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449215 12.223774
2 0.558660 15.201903
3 0.566990 15.428588
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= 0.566990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449219 12.223864
2 0.558660 15.201917
3 0.566995 15.428722
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.790752200813046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9490 %
Double Excitation Contribution : 98.0510 %
||T1||/||T2|| : 0.1410
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 | 28 | | 0.057966 |
| 2 2 | 1 1 | 55 | | -0.079242 |
| 3 3 | 1 1 | 70 | | -0.079242 |
| 5 5 | 1 1 | 85 | | 0.029645 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.357677 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.357677 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.750825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9146
Printed all single excitations greater than 0.027921
Printed all double excitations greater than 0.198041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1936 %
Double Excitation Contribution : 12.8064 %
||T1||/||T2|| : 2.6093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.916541 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.102411 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.102411 |
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.120392 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.120392 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.073132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.186755
Printed all double excitations greater than 0.071572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4613 %
Double Excitation Contribution : 96.5387 %
||T1||/||T2|| : 0.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 30 | | 0.065015 |
| 2 2 | 1 1 | 55 | | 0.117650 |
| 3 3 | 1 1 | 70 | | -0.117650 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.540109 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.540109 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.286607 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.286607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8830
Printed all single excitations greater than 0.037209
Printed all double excitations greater than 0.196508
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= 0.558660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.449454 12.230279
2 0.558711 15.203288
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.799036763704692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9496 %
Double Excitation Contribution : 98.0504 %
||T1||/||T2|| : 0.1410
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 | 28 | | 0.057966 |
| 2 2 | 1 1 | 55 | | -0.079256 |
| 3 3 | 1 1 | 70 | | -0.079256 |
| 5 5 | 1 1 | 85 | | 0.029653 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.357685 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.357685 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.750807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9145
Printed all single excitations greater than 0.027926
Printed all double excitations greater than 0.198041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2004 %
Double Excitation Contribution : 12.7996 %
||T1||/||T2|| : 2.6101
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 | 28 | | 0.916581 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.102370 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.102370 |
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.120347 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.120347 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.073180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.186762
Printed all double excitations greater than 0.071553
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.449454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452506 12.313310
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452428 12.311183
Converged root to diff. 0.000078 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.905319658361904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9911 %
Double Excitation Contribution : 98.0089 %
||T1||/||T2|| : 0.1425
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 | 28 | | 0.058153 |
| 2 2 | 1 1 | 55 | | -0.080209 |
| 3 3 | 1 1 | 70 | | -0.080209 |
| 5 5 | 1 1 | 85 | | 0.030130 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.357789 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.357789 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.750228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9143
Printed all single excitations greater than 0.028221
Printed all double excitations greater than 0.197999
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
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= 0.625766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4503945737 12.2558597923
2 0.5297903579 14.4163289799
3 0.6027586730 16.4018978368
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.907352748310586
@@ 1 2 -108.827956964147262
@@ 1 3 -108.754988649061460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7622 %
Double Excitation Contribution (+/-): 0.0794 % / 99.1585 %
||T1||/||T2|| : 0.0876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.057429 |
| 3 3 | 1 1 | 70 | | 0.057429 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.949024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.017460
Printed all double excitations greater than 0.199236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8783 %
Double Excitation Contribution (+/-): 0.4689 % / 1.6528 %
||T1||/||T2|| : 6.7920
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 | 28 | | 0.958861 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051249 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5505 %
Double Excitation Contribution (+/-): 12.8398 % / 1.6098 %
||T1||/||T2|| : 2.4332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.633098 |
| 3 3 | 1 1 | 70 | | 0.633098 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.336794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.184987
Printed all double excitations greater than 0.076025
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= 0.602759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451062 12.274021
2 0.529896 14.419209
3 0.603158 16.412767
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= 0.603158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451051 12.273709
2 0.529896 14.419196
3 0.603155 16.412689
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.754592069348561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7645 %
Double Excitation Contribution (+/-): 0.0794 % / 99.1562 %
||T1||/||T2|| : 0.0878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.057522 |
| 3 3 | 1 1 | 70 | | 0.057522 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.948969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.017487
Printed all double excitations greater than 0.199234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8826 %
Double Excitation Contribution (+/-): 0.4678 % / 1.6496 %
||T1||/||T2|| : 6.7990
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 | 28 | | 0.958916 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051188 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.197871
Printed all double excitations greater than 0.029103
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0671 %
Double Excitation Contribution (+/-): 12.3543 % / 1.5786 %
||T1||/||T2|| : 2.4854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.635028 |
| 3 3 | 1 1 | 70 | | 0.635028 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.330118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.185545
Printed all double excitations greater than 0.074653
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= 0.529896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453114 12.329861
2 0.530242 14.428629
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= 0.530242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453105 12.329602
2 0.530242 14.428618
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.827505368342528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7772 %
Double Excitation Contribution (+/-): 0.0793 % / 99.1435 %
||T1||/||T2|| : 0.0885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.058046 |
| 3 3 | 1 1 | 70 | | 0.058046 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.948774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.017632
Printed all double excitations greater than 0.199221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8999 %
Double Excitation Contribution (+/-): 0.4644 % / 1.6357 %
||T1||/||T2|| : 6.8277
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 | 28 | | 0.959098 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.050940 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.050940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197889
Printed all double excitations greater than 0.028983
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455176 12.385971
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455122 12.384495
Converged root to diff. 0.000054 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.902625489277213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7895 %
Double Excitation Contribution (+/-): 0.0793 % / 99.1312 %
||T1||/||T2|| : 0.0892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.058545 |
| 3 3 | 1 1 | 70 | | 0.058545 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.948589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.017771
Printed all double excitations greater than 0.199209
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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= 0.634399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4289087527 11.6712008609
2 0.5546899025 15.0938800539
3 0.5597217279 15.2308029872
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.928838569353260
@@ 2 2 -108.803057419574159
@@ 2 3 -108.798025594207544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.2037 %
Double Excitation Contribution : 49.7963 %
||T1||/||T2|| : 1.0041
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 | 66 | | 0.689622 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.214204 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.517532 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.335043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.141709
Printed all double excitations greater than 0.141133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3205 %
Double Excitation Contribution : 6.6795 %
||T1||/||T2|| : 3.7378
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 | 31 | | 0.956377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077907 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.057167 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.101329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.5336 %
Double Excitation Contribution : 62.4664 %
||T1||/||T2|| : 0.7752
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 | 66 | | 0.587916 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.222574 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.366160 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.594661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.122529
Printed all double excitations greater than 0.158071
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= 0.559722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430334 11.709974
2 0.555671 15.120583
3 0.562113 15.295881
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= 0.562113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430287 11.708700
2 0.555644 15.119840
3 0.562046 15.294061
Converged root to diff. 0.000067 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.795700902939018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1172 %
Double Excitation Contribution : 48.8828 %
||T1||/||T2|| : 1.0226
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 | 66 | | 0.695990 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.212578 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.512625 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.330469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.142993
Printed all double excitations greater than 0.139833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5298 %
Double Excitation Contribution : 6.4702 %
||T1||/||T2|| : 3.8021
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 | 31 | | 0.957218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077583 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056853 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.094208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.193422
Printed all double excitations greater than 0.050873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.0389 %
Double Excitation Contribution : 62.9611 %
||T1||/||T2|| : 0.7670
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 | 66 | | 0.584749 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.236876 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.358877 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.597442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.121719
Printed all double excitations greater than 0.158696
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= 0.555644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430406 11.711957
2 0.555719 15.121872
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.802028720557033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1900 %
Double Excitation Contribution : 48.8100 %
||T1||/||T2|| : 1.0241
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 | 66 | | 0.696495 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.212431 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.512242 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.330103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.143094
Printed all double excitations greater than 0.139728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5300 %
Double Excitation Contribution : 6.4700 %
||T1||/||T2|| : 3.8021
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 | 31 | | 0.957217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077583 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056853 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.094192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.193422
Printed all double excitations greater than 0.050872
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432569 11.770794
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432533 11.769826
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.925214148309095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.6069 %
Double Excitation Contribution : 47.3931 %
||T1||/||T2|| : 1.0536
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 | 66 | | 0.706258 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209958 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.504546 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.322834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.145061
Printed all double excitations greater than 0.137685
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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= 0.572950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3825346223 10.4092965823
2 0.4674220759 12.7192016965
3 0.5193902009 14.1333263105
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.975212699711960
@@ 2 2 -108.890325246124519
@@ 2 3 -108.838357121199877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3926 %
Double Excitation Contribution (+/-): 0.2217 % / 5.3857 %
||T1||/||T2|| : 4.1029
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 | 66 | | 0.948186 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.149393 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.114666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194312
Printed all double excitations greater than 0.047360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6224 %
Double Excitation Contribution (+/-): 19.2545 % / 75.1231 %
||T1||/||T2|| : 0.2441
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 | 31 | | -0.063538 |
| 2 1 | 1 2 | 16 | | 0.182040 |
| 6 5 | 1 1 | 66 | | 0.101492 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.417419 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.580212 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.565273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.047423
Printed all double excitations greater than 0.194296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4628 %
Double Excitation Contribution (+/-): 32.0471 % / 46.4901 %
||T1||/||T2|| : 0.5228
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 | 31 | | -0.204424 |
| 6 5 | 1 1 | 66 | | 0.401269 |
| 6 5 | 2 1 | 67 | | 0.093045 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.541775 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.450860 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.460182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.092656
Printed all double excitations greater than 0.177242
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= 0.519390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382872 10.418484
2 0.469485 12.775336
3 0.521664 14.195202
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= 0.521664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382871 10.418439
2 0.469403 12.773111
3 0.521572 14.192689
Converged root to diff. 0.000092 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.836175583068041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4977 %
Double Excitation Contribution (+/-): 0.2220 % / 5.2803 %
||T1||/||T2|| : 4.1442
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 | 66 | | 0.948737 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.147696 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.112786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.194420
Printed all double excitations greater than 0.046914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7202 %
Double Excitation Contribution (+/-): 19.0363 % / 75.2436 %
||T1||/||T2|| : 0.2463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.065333 |
| 2 1 | 1 2 | 16 | | 0.184674 |
| 6 5 | 1 1 | 66 | | 0.100202 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.414950 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.579681 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.567320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.047834
Printed all double excitations greater than 0.194196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4873 %
Double Excitation Contribution (+/-): 32.0483 % / 46.4644 %
||T1||/||T2|| : 0.5231
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 | 31 | | -0.220325 |
| 6 5 | 1 1 | 66 | | 0.393104 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.541661 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.453185 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.457760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.092709
Printed all double excitations greater than 0.177215
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= 0.469403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383173 10.426658
2 0.471335 12.825680
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= 0.471335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383174 10.426694
2 0.471266 12.823804
Converged root to diff. 0.000069 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.886481181478771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5940 %
Double Excitation Contribution (+/-): 0.2227 % / 5.1834 %
||T1||/||T2|| : 4.1830
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 | 66 | | 0.949236 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.146122 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.110999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.194519
Printed all double excitations greater than 0.046502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8074 %
Double Excitation Contribution (+/-): 18.8313 % / 75.3613 %
||T1||/||T2|| : 0.2483
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 | 31 | | -0.067032 |
| 2 1 | 1 2 | 16 | | 0.187055 |
| 6 5 | 1 1 | 66 | | 0.098829 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.412624 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.579285 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.569227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.048197
Printed all double excitations greater than 0.194106
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383669 10.440178
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383670 10.440193
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.974077272796634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7413 %
Double Excitation Contribution (+/-): 0.2238 % / 5.0349 %
||T1||/||T2|| : 4.2445
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 | 66 | | 0.950003 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.143660 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.108305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.194670
Printed all double excitations greater than 0.045864
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
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= 0.634399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4289087527 11.6712008609
2 0.5546899025 15.0938800539
3 0.5597217279 15.2308029872
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.928838569353260
@@ 3 2 -108.803057419574145
@@ 3 3 -108.798025594207559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.2037 %
Double Excitation Contribution : 49.7963 %
||T1||/||T2|| : 1.0041
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 | 66 | | 0.689622 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.517532 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.214204 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.335043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.141709
Printed all double excitations greater than 0.141133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3205 %
Double Excitation Contribution : 6.6795 %
||T1||/||T2|| : 3.7378
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 | 39 | | 0.956377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.057167 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077907 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.101329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.5336 %
Double Excitation Contribution : 62.4664 %
||T1||/||T2|| : 0.7752
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 | 66 | | 0.587916 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.222574 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.594661 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.366160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.122529
Printed all double excitations greater than 0.158071
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= 0.559722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430334 11.709974
2 0.555671 15.120583
3 0.562113 15.295881
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= 0.562113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430287 11.708700
2 0.555644 15.119840
3 0.562046 15.294061
Converged root to diff. 0.000067 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.795700902939018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1172 %
Double Excitation Contribution : 48.8828 %
||T1||/||T2|| : 1.0226
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 | 66 | | 0.695990 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.512625 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.212578 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.330469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.142993
Printed all double excitations greater than 0.139833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5298 %
Double Excitation Contribution : 6.4702 %
||T1||/||T2|| : 3.8021
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 | 39 | | 0.957218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056853 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077583 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.094208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.193422
Printed all double excitations greater than 0.050873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.0389 %
Double Excitation Contribution : 62.9611 %
||T1||/||T2|| : 0.7670
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 | 66 | | 0.584749 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.236876 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.597442 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.358877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.121719
Printed all double excitations greater than 0.158696
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= 0.555644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430406 11.711957
2 0.555719 15.121872
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.802028720557033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.1900 %
Double Excitation Contribution : 48.8100 %
||T1||/||T2|| : 1.0241
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 | 66 | | 0.696495 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.512242 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.212431 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.330103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.143094
Printed all double excitations greater than 0.139728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5300 %
Double Excitation Contribution : 6.4700 %
||T1||/||T2|| : 3.8021
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 | 39 | | 0.957217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056853 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077583 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.094192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.193422
Printed all double excitations greater than 0.050872
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432569 11.770794
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432533 11.769826
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.925214148309081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.6069 %
Double Excitation Contribution : 47.3931 %
||T1||/||T2|| : 1.0536
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 | 66 | | 0.706258 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.504546 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209958 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.322834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.145061
Printed all double excitations greater than 0.137685
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
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= 0.572950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3825346223 10.4092965823
2 0.4674220759 12.7192016965
3 0.5193902009 14.1333263105
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.975212699711960
@@ 3 2 -108.890325246124519
@@ 3 3 -108.838357121199891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3926 %
Double Excitation Contribution (+/-): 0.2217 % / 5.3857 %
||T1||/||T2|| : 4.1029
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 | 66 | | 0.948186 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.149393 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.114666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194312
Printed all double excitations greater than 0.047360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6224 %
Double Excitation Contribution (+/-): 19.2545 % / 75.1231 %
||T1||/||T2|| : 0.2441
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 | 39 | | -0.063538 |
| 3 1 | 1 2 | 16 | | 0.182040 |
| 7 5 | 1 1 | 66 | | 0.101492 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.580212 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.417419 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.565273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.047423
Printed all double excitations greater than 0.194296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4628 %
Double Excitation Contribution (+/-): 32.0471 % / 46.4901 %
||T1||/||T2|| : 0.5228
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 | 39 | | -0.204424 |
| 7 5 | 1 1 | 66 | | 0.401269 |
| 7 5 | 2 1 | 67 | | 0.093045 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.450860 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.541775 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.460182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.092656
Printed all double excitations greater than 0.177242
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= 0.519390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382872 10.418484
2 0.469485 12.775336
3 0.521664 14.195202
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= 0.521664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382871 10.418439
2 0.469403 12.773111
3 0.521572 14.192689
Converged root to diff. 0.000092 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.836175583068041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4977 %
Double Excitation Contribution (+/-): 0.2220 % / 5.2803 %
||T1||/||T2|| : 4.1442
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 | 66 | | 0.948737 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.147696 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.112786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.194420
Printed all double excitations greater than 0.046914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7202 %
Double Excitation Contribution (+/-): 19.0363 % / 75.2436 %
||T1||/||T2|| : 0.2463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.065333 |
| 3 1 | 1 2 | 16 | | 0.184674 |
| 7 5 | 1 1 | 66 | | 0.100202 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.579681 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.414950 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.567320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.047834
Printed all double excitations greater than 0.194196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.4873 %
Double Excitation Contribution (+/-): 32.0483 % / 46.4644 %
||T1||/||T2|| : 0.5231
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 | 39 | | -0.220325 |
| 7 5 | 1 1 | 66 | | 0.393104 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.453185 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.541661 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.457760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.092709
Printed all double excitations greater than 0.177215
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= 0.469403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383173 10.426658
2 0.471335 12.825680
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= 0.471335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383174 10.426694
2 0.471266 12.823804
Converged root to diff. 0.000069 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.886481181478771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5940 %
Double Excitation Contribution (+/-): 0.2227 % / 5.1834 %
||T1||/||T2|| : 4.1830
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 | 66 | | 0.949236 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.146122 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.110999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.194519
Printed all double excitations greater than 0.046502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8074 %
Double Excitation Contribution (+/-): 18.8313 % / 75.3613 %
||T1||/||T2|| : 0.2483
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 | 39 | | -0.067032 |
| 3 1 | 1 2 | 16 | | 0.187055 |
| 7 5 | 1 1 | 66 | | 0.098829 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.579285 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.412624 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.569227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.048197
Printed all double excitations greater than 0.194106
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383669 10.440178
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.383669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383670 10.440193
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.974077272796634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7413 %
Double Excitation Contribution (+/-): 0.2238 % / 5.0349 %
||T1||/||T2|| : 4.2445
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 | 66 | | 0.950003 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.143660 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.108305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.194670
Printed all double excitations greater than 0.045864
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.642263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5161954539 14.0463928243
2 0.5635675310 15.3354526148
3 0.5842362177 15.8978761895
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.841551868130892
@@ 4 2 -108.794179791039753
@@ 4 3 -108.773511104349424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0303 %
Double Excitation Contribution : 99.9697 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | 0.011681 |
| 2 3 | 11 1 | 42 | | 0.003666 |
| 3 2 | 4 1 | 20 | | -0.011681 |
| 3 2 | 11 1 | 27 | | -0.003666 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.480055 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.480055 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.480055 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.480055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.003480
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5611 %
Double Excitation Contribution : 98.4389 %
||T1||/||T2|| : 0.1259
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 | 32 | | -0.077561 |
| 3 2 | 1 1 | 17 | | -0.077561 |
| 4 1 | 1 2 | 9 | | -0.047444 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.801882 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.347651 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.347651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.024989
Printed all double excitations greater than 0.198433
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2981 %
Double Excitation Contribution : 83.7019 %
||T1||/||T2|| : 0.4413
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 | 32 | | 0.279765 |
| 3 2 | 1 1 | 17 | | 0.279765 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.593347 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.593347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.080742
Printed all double excitations greater than 0.182977
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= 0.584236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517779 14.089474
2 0.566230 15.407895
3 0.585673 15.936964
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= 0.585673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517740 14.088423
2 0.566166 15.406157
3 0.585638 15.936021
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.772109293084057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0303 %
Double Excitation Contribution : 99.9697 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | 0.011697 |
| 2 3 | 11 1 | 42 | | 0.003669 |
| 3 2 | 4 1 | 20 | | -0.011697 |
| 3 2 | 11 1 | 27 | | -0.003669 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.479998 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.479998 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.479998 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.479998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.003484
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7943 %
Double Excitation Contribution : 98.2057 %
||T1||/||T2|| : 0.1352
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 | 32 | | -0.084319 |
| 3 2 | 1 1 | 17 | | -0.084319 |
| 4 1 | 1 2 | 9 | | -0.047862 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.798465 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.350368 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.350368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.026790
Printed all double excitations greater than 0.198198
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6134 %
Double Excitation Contribution : 82.3866 %
||T1||/||T2|| : 0.4624
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 | 32 | | 0.290992 |
| 3 2 | 1 1 | 17 | | 0.290992 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.592082 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.592082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.083937
Printed all double excitations greater than 0.181534
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= 0.566166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518260 14.102575
2 0.567031 15.429694
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= 0.567031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518237 14.101950
2 0.566993 15.428658
Converged root to diff. 0.000038 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.790754548248401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0304 %
Double Excitation Contribution : 99.9696 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | 0.011698 |
| 2 3 | 11 1 | 42 | | 0.003669 |
| 3 2 | 4 1 | 20 | | -0.011698 |
| 3 2 | 11 1 | 27 | | -0.003669 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.479979 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.479979 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.479979 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.479979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.003485
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8760 %
Double Excitation Contribution : 98.1240 %
||T1||/||T2|| : 0.1383
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 | 32 | | -0.086575 |
| 3 2 | 1 1 | 17 | | -0.086575 |
| 4 1 | 1 2 | 9 | | -0.047974 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.797218 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.351370 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.351370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.027393
Printed all double excitations greater than 0.198115
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519511 14.136614
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.519478 14.135720
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.838269159904897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0304 %
Double Excitation Contribution : 99.9696 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | 0.011710 |
| 2 3 | 11 1 | 42 | | 0.003671 |
| 3 2 | 4 1 | 20 | | -0.011710 |
| 3 2 | 11 1 | 27 | | -0.003671 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.479938 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.479938 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.479938 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.479938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.003488
Printed all double excitations greater than 0.199970
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
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= 0.635509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4501084772 12.2480747094
2 0.5009907308 13.6326512624
3 0.5485657452 14.9272332581
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.907638844853039
@@ 4 2 -108.856756591224723
@@ 4 3 -108.809181576822127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7606 %
Double Excitation Contribution (+/-): 0.0794 % / 99.1600 %
||T1||/||T2|| : 0.0875
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 | 32 | | -0.057366 |
| 3 2 | 1 1 | 17 | | -0.057366 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.482367 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.466680 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.466680 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.482367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.017443
Printed all double excitations greater than 0.199238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0263 %
Double Excitation Contribution (+/-): 0.2360 % / 96.7377 %
||T1||/||T2|| : 0.1767
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 | 32 | | 0.118300 |
| 3 2 | 1 1 | 17 | | -0.118300 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.465272 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.455052 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.455052 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.465272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.034792
Printed all double excitations greater than 0.196951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2433 %
Double Excitation Contribution (+/-): 0.6697 % / 97.0870 %
||T1||/||T2|| : 0.1515
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 | 32 | | 0.101196 |
| 3 2 | 1 1 | 17 | | -0.101196 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.231874 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.876244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.029955
Printed all double excitations greater than 0.197744
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= 0.548566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452597 12.315803
2 0.504018 13.715017
3 0.552255 15.027611
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= 0.552255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452495 12.313012
2 0.503894 13.711655
3 0.552105 15.023530
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= 0.552105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452499 12.313126
2 0.503899 13.711790
3 0.552111 15.023695
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.805636658967771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7740 %
Double Excitation Contribution (+/-): 0.0793 % / 99.1467 %
||T1||/||T2|| : 0.0883
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 | 32 | | -0.057917 |
| 3 2 | 1 1 | 17 | | -0.057917 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.482307 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.466514 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.466514 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.482307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.017596
Printed all double excitations greater than 0.199224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1659 %
Double Excitation Contribution (+/-): 0.2335 % / 96.6006 %
||T1||/||T2|| : 0.1808
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 | 32 | | 0.121048 |
| 3 2 | 1 1 | 17 | | -0.121048 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.467594 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.454326 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.454326 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.467594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.035586
Printed all double excitations greater than 0.196809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3734 %
Double Excitation Contribution (+/-): 0.6762 % / 96.9504 %
||T1||/||T2|| : 0.1559
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 | 32 | | 0.104308 |
| 3 2 | 1 1 | 17 | | -0.104308 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.232966 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.878252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9205
Printed all single excitations greater than 0.030812
Printed all double excitations greater than 0.197612
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= 0.503899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453822 12.349134
2 0.505488 13.755029
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= 0.505488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453779 12.347966
2 0.505438 13.753676
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.852309002813797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7805 %
Double Excitation Contribution (+/-): 0.0793 % / 99.1401 %
||T1||/||T2|| : 0.0887
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 | 32 | | -0.058181 |
| 3 2 | 1 1 | 17 | | -0.058181 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.482288 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.466425 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.466425 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.482288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.017670
Printed all double excitations greater than 0.199218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2422 %
Double Excitation Contribution (+/-): 0.2322 % / 96.5257 %
||T1||/||T2|| : 0.1831
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 | 32 | | 0.122521 |
| 3 2 | 1 1 | 17 | | -0.122521 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.468770 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.453889 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.453889 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.468770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.036012
Printed all double excitations greater than 0.196731
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455158 12.385470
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455122 12.384488
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.902625735411604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7886 %
Double Excitation Contribution (+/-): 0.0794 % / 99.1321 %
||T1||/||T2|| : 0.0892
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 | 32 | | -0.058508 |
| 3 2 | 1 1 | 17 | | -0.058508 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.482269 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.466324 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.466324 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.482269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.017760
Printed all double excitations greater than 0.199210
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
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= 0.580649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2735230543 7.4429409202
2 0.4272174374 11.6251778293
3 0.5698872408 15.5074206666
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.084224267780840
@@ 5 2 -108.930529884694181
@@ 5 3 -108.787860081227421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7650 %
Double Excitation Contribution : 4.2350 %
||T1||/||T2|| : 4.7553
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 | 57 | | -0.682734 |
| 7 3 | 1 1 | 73 | | 0.682734 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.063378 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.053900 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.063378 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.053900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195719
Printed all double excitations greater than 0.041158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1425 %
Double Excitation Contribution : 3.8575 %
||T1||/||T2|| : 4.9923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 3 2 | 31 | | -0.232516 |
| 6 2 | 1 1 | 57 | | 0.641905 |
| 7 3 | 1 1 | 73 | | 0.641905 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.041400 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.054955 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.041400 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.054955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.196105
Printed all double excitations greater than 0.039281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3708 %
Double Excitation Contribution : 7.6292 %
||T1||/||T2|| : 3.4796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.932726 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.075555 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.057416 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.094825 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.094825 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057023 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.192219
Printed all double excitations greater than 0.055242
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= 0.569887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273668 7.446880
2 0.427611 11.635882
3 0.569946 15.509021
Converged root to diff. -0.000059 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.787801275135152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7662 %
Double Excitation Contribution : 4.2338 %
||T1||/||T2|| : 4.7560
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 | 57 | | -0.682733 |
| 7 3 | 1 1 | 73 | | 0.682733 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.063326 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.053873 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.063326 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.053873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195720
Printed all double excitations greater than 0.041152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1416 %
Double Excitation Contribution : 3.8584 %
||T1||/||T2|| : 4.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 30 | | -0.196215 |
| 5 1 | 3 2 | 31 | | -0.232811 |
| 6 2 | 1 1 | 57 | | 0.641755 |
| 7 3 | 1 1 | 73 | | 0.641755 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.041358 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.054941 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.041358 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.054941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.196104
Printed all double excitations greater than 0.039286
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3784 %
Double Excitation Contribution : 7.6216 %
||T1||/||T2|| : 3.4815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.932754 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.075493 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.057375 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.094765 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.094765 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057001 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.192227
Printed all double excitations greater than 0.055215
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= 0.427611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275445 7.495248
2 0.432296 11.763384
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= 0.432296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275393 7.493829
2 0.432155 11.759527
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= 0.432155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275395 7.493872
2 0.432159 11.759634
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.925588702088874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7837 %
Double Excitation Contribution : 4.2163 %
||T1||/||T2|| : 4.7663
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 | 57 | | -0.682699 |
| 7 3 | 1 1 | 73 | | 0.682699 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.062500 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.053568 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.062500 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.053568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195738
Printed all double excitations greater than 0.041067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1300 %
Double Excitation Contribution : 3.8700 %
||T1||/||T2|| : 4.9840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 30 | | -0.199484 |
| 5 1 | 3 2 | 31 | | -0.236333 |
| 6 2 | 1 1 | 57 | | 0.639933 |
| 7 3 | 1 1 | 73 | | 0.639933 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.040807 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.054747 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.040807 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.054747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196092
Printed all double excitations greater than 0.039345
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277098 7.540219
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277081 7.539769
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.080665883511585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8007 %
Double Excitation Contribution : 4.1993 %
||T1||/||T2|| : 4.7764
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 | 57 | | -0.682673 |
| 7 3 | 1 1 | 73 | | 0.682673 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.061745 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.053279 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.061745 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.053279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195756
Printed all double excitations greater than 0.040984
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
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= 0.549448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1735093777 4.7214303405
2 0.2183849938 5.9425579714
3 0.5407614780 14.7148683430
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.184237944364213
@@ 5 2 -109.139362328281237
@@ 5 3 -108.816985844088549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3256 %
Double Excitation Contribution (+/-): 0.1708 % / 0.5036 %
||T1||/||T2|| : 12.1362
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 | 57 | | 0.686333 |
| 7 3 | 1 1 | 73 | | 0.686333 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003557 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003461 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003557 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003461 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003649 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004595 |
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003312 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003372 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003649 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004595 |
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003312 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003372 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010786 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005249 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008185 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004764 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003847 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004258 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003314 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004899 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004156 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003314 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004156 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004899 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003417 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008185 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009234 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004746 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004764 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007040 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005557 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003931 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003383 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003289 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004485 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010786 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005249 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003847 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004258 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005114 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004370 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006854 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003782 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003928 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006854 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003928 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010491 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003863 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003776 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005508 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010491 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003776 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005508 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005198 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003805 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004170 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004188 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004585 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010494 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003964 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.005054 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004257 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003641 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005379 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010940 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003511 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010804 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.007127 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010804 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007127 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006844 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003922 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003592 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004155 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005114 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004370 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010491 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003776 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003928 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004188 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004585 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006854 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003782 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003928 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005508 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010491 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003863 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003776 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005508 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005198 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003805 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004170 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006854 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010804 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007127 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004257 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005054 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006844 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003922 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003592 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003641 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005379 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010940 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003511 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010804 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.007127 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010494 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003964 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004155 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003314 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003314 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003417 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009234 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004746 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004485 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007040 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005557 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003931 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003383 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.003285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2811 %
Double Excitation Contribution (+/-): 0.1146 % / 0.6043 %
||T1||/||T2|| : 11.7516
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 | 57 | | 0.689924 |
| 7 3 | 1 1 | 73 | | -0.689924 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003529 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003472 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003529 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003472 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003592 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004534 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003592 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004534 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010350 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004863 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.006959 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012486 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006876 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006086 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004479 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009715 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007086 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004062 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005104 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004179 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003873 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004157 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004705 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004705 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005481 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006959 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004393 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012486 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004539 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006876 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009715 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007086 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005104 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004179 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003873 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004157 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006086 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010350 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004863 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004479 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004062 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004925 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004446 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006536 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003757 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003823 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010614 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003886 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004018 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005541 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004033 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004649 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003914 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004193 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004561 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004404 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010704 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003934 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004909 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004172 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004165 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003689 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005584 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004608 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003846 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011248 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003503 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010663 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.007053 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003469 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004146 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004925 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004446 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004033 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004561 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004404 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006536 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003757 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003823 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010614 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003886 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004018 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005541 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004649 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003914 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004193 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003469 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004172 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004165 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004909 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004608 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003689 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005584 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003846 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011248 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003503 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010663 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.007053 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.010704 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003934 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004146 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005016 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005633 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003686 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006550 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005778 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004637 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006306 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004353 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005016 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005633 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003686 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005481 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006550 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004393 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004539 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005778 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004637 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006306 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.003392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4658 %
Double Excitation Contribution (+/-): 0.4219 % / 2.1124 %
||T1||/||T2|| : 6.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.928049 |
| 5 1 | 3 2 | 31 | | 0.272532 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.047319 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.047319 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.041165 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.041165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197449
Printed all double excitations greater than 0.031839
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= 0.540761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173551 4.722565
2 0.218471 5.944891
3 0.540796 14.715799
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.816951643383234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3256 %
Double Excitation Contribution (+/-): 0.1708 % / 0.5036 %
||T1||/||T2|| : 12.1363
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 | 57 | | 0.686333 |
| 7 3 | 1 1 | 73 | | 0.686333 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003557 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003461 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003557 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003461 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003649 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004595 |
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003312 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003372 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003649 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004595 |
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003312 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003372 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010786 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005249 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008185 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004764 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003847 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004258 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003314 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004899 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004155 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003314 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004155 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004899 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003417 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008185 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009234 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004746 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004764 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007040 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005557 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003931 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003383 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003289 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004485 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010786 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005249 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003847 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004258 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005114 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004370 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006854 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003782 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003928 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006854 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003928 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010491 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003863 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003776 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005508 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010491 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003776 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005508 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005198 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003805 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004170 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004188 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004585 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010493 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003963 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.005054 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004257 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003641 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005378 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010940 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003511 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010804 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.007127 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010804 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007127 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006844 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003922 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003592 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004155 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005114 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004370 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010491 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003776 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003928 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004188 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004585 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006854 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003782 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003928 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005508 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010491 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003863 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003776 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005508 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005198 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003805 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004170 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006854 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010804 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007127 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004257 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005054 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006844 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003922 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003592 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003641 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005378 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010940 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003511 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010804 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.007127 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010493 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003963 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004155 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003314 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003314 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003417 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009234 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004746 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004485 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007040 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005557 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003931 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003383 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.003285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2813 %
Double Excitation Contribution (+/-): 0.1146 % / 0.6041 %
||T1||/||T2|| : 11.7536
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 | 57 | | 0.689920 |
| 7 3 | 1 1 | 73 | | -0.689920 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003529 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003472 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003529 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003472 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003591 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004534 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003591 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004534 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010342 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004862 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.006959 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012492 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006881 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006088 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004474 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009711 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007085 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004060 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005103 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004179 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003872 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004156 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004705 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004705 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005480 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006959 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004389 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012492 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004537 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006881 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009711 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007085 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005103 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004179 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003872 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004156 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006088 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010342 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004862 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004474 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004060 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004925 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004446 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006534 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003756 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003823 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010611 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003886 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004017 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005541 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004033 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004647 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003912 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004193 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004566 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004402 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010700 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003933 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004909 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004171 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004163 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003683 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005578 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004608 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003838 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011242 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003502 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010658 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.007052 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003468 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004145 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004925 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004446 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004033 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004566 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004402 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006534 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003756 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003823 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010611 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003886 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004017 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005541 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004647 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003912 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004193 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003468 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004171 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004163 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004909 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004608 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003683 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005578 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003838 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011242 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003502 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010658 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.007052 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.010700 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003933 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004145 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005016 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005631 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003685 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006545 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005777 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004635 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006304 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004352 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005016 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005631 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003685 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005480 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006545 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004389 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004537 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005777 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004635 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006304 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.003391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4675 %
Double Excitation Contribution (+/-): 0.4215 % / 2.1110 %
||T1||/||T2|| : 6.2038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.928065 |
| 5 1 | 3 2 | 31 | | 0.272537 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.047297 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.047297 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.041156 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.041156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197451
Printed all double excitations greater than 0.031828
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= 0.218471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175092 4.764499
2 0.221076 6.015781
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= 0.221076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175083 4.764245
2 0.221059 6.015324
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.136688239463751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3323 %
Double Excitation Contribution (+/-): 0.1698 % / 0.4978 %
||T1||/||T2|| : 12.1971
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 | 57 | | 0.686126 |
| 7 3 | 1 1 | 73 | | 0.686126 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003569 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003475 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003569 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003475 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003645 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004589 |
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003313 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003373 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003645 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004589 |
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003313 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003373 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010638 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005184 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008030 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004694 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003741 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004231 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003308 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004832 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004015 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003308 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004015 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004832 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003513 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008030 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009272 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004811 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004694 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006948 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005509 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003905 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003362 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004523 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010638 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005184 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003741 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004231 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005100 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004367 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006801 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003770 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003929 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006801 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003929 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010434 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003848 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003769 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005499 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010434 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003769 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005499 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005152 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003763 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004161 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004143 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004512 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010353 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003923 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.005052 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004254 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003529 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005293 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010823 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003481 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010750 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.007117 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010750 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007117 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006813 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003917 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003585 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004143 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005100 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004367 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010434 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003769 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003929 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004143 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004512 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006801 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003770 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003929 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005499 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010434 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003848 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003769 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005499 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005152 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003763 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004161 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006801 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010750 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007117 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004254 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005052 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006813 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003917 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003585 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003529 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005293 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010823 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003481 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010750 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.007117 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010353 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003923 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004143 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003308 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003308 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003513 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009272 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004811 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004523 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006948 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005509 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003905 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2854 %
Double Excitation Contribution (+/-): 0.1130 % / 0.6016 %
||T1||/||T2|| : 11.7869
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 | 57 | | 0.689733 |
| 7 3 | 1 1 | 73 | | -0.689733 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003545 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003487 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003545 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003487 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003597 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004538 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003386 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.003597 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004538 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003386 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010197 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004792 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.007200 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012681 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007071 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006191 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004364 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009645 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007062 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004025 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005087 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004165 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003843 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004131 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004641 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004641 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005309 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007200 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004325 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012681 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004445 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007071 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009645 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007062 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005087 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004165 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003843 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004131 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006191 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010197 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004792 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004364 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004025 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004915 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004445 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006477 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003750 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003823 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010551 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003876 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004013 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005532 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004031 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004618 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003872 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004186 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004523 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004348 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010591 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003902 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004914 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004174 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004151 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003549 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005502 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004602 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003693 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011146 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003477 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010595 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.007040 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003460 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004131 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004915 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004445 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004031 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004523 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004348 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006477 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003750 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003823 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010551 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003876 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004013 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005532 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004618 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003872 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004186 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003460 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004174 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004151 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004914 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004602 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003549 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005502 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003693 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011146 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003477 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010595 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.007040 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.010591 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003902 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004131 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004991 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005603 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003654 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006466 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005770 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004607 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006271 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004345 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004991 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005603 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003654 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005309 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006466 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004325 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004445 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005770 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004607 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006271 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.003381
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175278 4.769566
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175278 4.769548
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.182469668773749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3333 %
Double Excitation Contribution (+/-): 0.1696 % / 0.4971 %
||T1||/||T2|| : 12.2058
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 | 57 | | 0.686112 |
| 7 3 | 1 1 | 73 | | 0.686112 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003568 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003476 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003568 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003476 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.003644 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004588 |
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003312 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003372 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.003644 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004588 |
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003312 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003372 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010617 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005175 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008010 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004684 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003733 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004226 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003306 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004823 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004001 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003306 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004001 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004823 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003518 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008010 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009275 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004816 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004684 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006932 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005501 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003900 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003358 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004528 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010617 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005175 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003733 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004226 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005097 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004367 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006796 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003769 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003930 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006796 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003930 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010426 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003846 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003768 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005498 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010426 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003768 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005498 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005146 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003759 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004159 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004137 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004505 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010339 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003919 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.005051 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.004254 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003520 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005286 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010812 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003477 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010744 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.007116 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010744 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007116 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006805 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003915 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003582 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004141 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005097 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004367 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010426 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003768 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003930 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004137 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004505 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006796 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003769 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003930 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005498 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010426 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003846 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003768 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005498 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005146 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003759 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004159 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006796 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010744 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007116 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004254 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005051 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | -0.006805 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003915 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003582 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003520 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005286 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010812 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003477 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010744 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.007116 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010339 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003919 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004141 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003306 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003306 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003518 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009275 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004816 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004528 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006932 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005501 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003900 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003266
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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= 0.747656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2661645571 7.2427060266
2 0.5770585366 15.7025615506
3 0.6907630370 18.7966183975
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.091582764948186
@@ 6 2 -108.780688785475931
@@ 6 3 -108.666984285069915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4652 %
Double Excitation Contribution : 7.5348 %
||T1||/||T2|| : 3.5031
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 | 17 | | 0.945580 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056664 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.159676 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.099666 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192318
Printed all double excitations greater than 0.054899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3112 %
Double Excitation Contribution : 6.6888 %
||T1||/||T2|| : 3.7350
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 | 33 | | 0.931738 |
| 5 2 | 3 1 | 35 | | 0.220942 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.088560 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.061793 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.063233 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193195
Printed all double excitations greater than 0.051725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.8121 %
Double Excitation Contribution : 67.1879 %
||T1||/||T2|| : 0.6988
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 | 69 | | 0.166551 |
| 5 2 | 1 1 | 33 | | -0.144643 |
| 6 1 | 1 1 | 1 | | 0.478012 |
| 6 1 | 1 2 | 17 | | -0.125025 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.591175 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.195332 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.446100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.114564
Printed all double excitations greater than 0.163936
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= 0.690763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266520 7.252371
2 0.577861 15.724387
3 0.692842 18.853192
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= 0.692842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266508 7.252052
2 0.577835 15.723679
3 0.692771 18.851252
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.664976524495145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5092 %
Double Excitation Contribution : 7.4908 %
||T1||/||T2|| : 3.5142
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 | 17 | | 0.945796 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056511 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.159128 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.099275 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192363
Printed all double excitations greater than 0.054739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3573 %
Double Excitation Contribution : 6.6427 %
||T1||/||T2|| : 3.7489
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 | 33 | | 0.931956 |
| 5 2 | 3 1 | 35 | | 0.221138 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.087650 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.061724 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.063095 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193243
Printed all double excitations greater than 0.051547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.2688 %
Double Excitation Contribution : 66.7312 %
||T1||/||T2|| : 0.7061
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 | 69 | | 0.168419 |
| 5 2 | 1 1 | 33 | | -0.144511 |
| 6 1 | 1 1 | 1 | | 0.480636 |
| 6 1 | 1 2 | 17 | | -0.124171 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.589185 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.194121 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.444503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.115358
Printed all double excitations greater than 0.163378
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= 0.577835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267186 7.270501
2 0.579318 15.764037
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= 0.579318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267178 7.270292
2 0.579301 15.763585
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.778446219896296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5932 %
Double Excitation Contribution : 7.4068 %
||T1||/||T2|| : 3.5357
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 | 17 | | 0.946209 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056232 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.158068 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098522 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.192451
Printed all double excitations greater than 0.054431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4423 %
Double Excitation Contribution : 6.5577 %
||T1||/||T2|| : 3.7748
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 | 33 | | 0.932349 |
| 5 2 | 3 1 | 35 | | 0.221541 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.085982 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.061543 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.062835 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193331
Printed all double excitations greater than 0.051216
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268793 7.314233
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268786 7.314050
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.088960905652129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7810 %
Double Excitation Contribution : 7.2190 %
||T1||/||T2|| : 3.5850
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 | 17 | | 0.947131 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.055571 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.155692 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.096827 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192646
Printed all double excitations greater than 0.053736
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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= 0.721657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2220252267 6.0416137489
2 0.5563016267 15.1377373009
3 0.6492073195 17.6658298029
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.135722095327267
@@ 6 2 -108.801445695354019
@@ 6 3 -108.708540002557555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3707 %
Double Excitation Contribution (+/-): 0.2987 % / 1.3305 %
||T1||/||T2|| : 7.7703
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 | 17 | | 0.972502 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033025 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058384 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030452 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.026140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2134 %
Double Excitation Contribution (+/-): 0.2874 % / 1.4992 %
||T1||/||T2|| : 7.4143
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 | 33 | | 0.914179 |
| 5 2 | 3 1 | 35 | | 0.330355 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.048008 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.036801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5271 %
Double Excitation Contribution (+/-): 15.1941 % / 69.2788 %
||T1||/||T2|| : 0.4287
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 | 69 | | 0.221929 |
| 5 2 | 1 1 | 33 | | 0.087136 |
| 6 1 | 1 1 | 1 | | -0.281883 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.511352 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.367400 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.579962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.078809
Printed all double excitations greater than 0.183818
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= 0.649207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222495 6.054389
2 0.557227 15.162917
3 0.652143 17.745711
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= 0.652143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222482 6.054038
2 0.557198 15.162127
3 0.652028 17.742591
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= 0.652028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222482 6.054051
2 0.557199 15.162158
3 0.652032 17.742701
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.705715053679086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3800 %
Double Excitation Contribution (+/-): 0.2970 % / 1.3230 %
||T1||/||T2|| : 7.7928
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 | 17 | | 0.972526 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032997 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058158 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030326 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2335 %
Double Excitation Contribution (+/-): 0.2851 % / 1.4814 %
||T1||/||T2|| : 7.4571
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 | 33 | | 0.914003 |
| 5 2 | 3 1 | 35 | | 0.330910 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.047247 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.036493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0306 %
Double Excitation Contribution (+/-): 14.9377 % / 69.0317 %
||T1||/||T2|| : 0.4369
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 | 69 | | 0.226476 |
| 5 2 | 1 1 | 33 | | 0.082743 |
| 6 1 | 1 1 | 1 | | -0.287900 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.508401 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.364080 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.580321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.080077
Printed all double excitations greater than 0.183270
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= 0.557199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223049 6.069481
2 0.558306 15.192286
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= 0.558306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223045 6.069367
2 0.558296 15.192018
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.799450903138791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3914 %
Double Excitation Contribution (+/-): 0.2949 % / 1.3137 %
||T1||/||T2|| : 7.8207
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 | 17 | | 0.972549 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032965 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057854 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030167 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2573 %
Double Excitation Contribution (+/-): 0.2824 % / 1.4602 %
||T1||/||T2|| : 7.5089
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 | 33 | | 0.913766 |
| 5 2 | 3 1 | 35 | | 0.331574 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.046391 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.036026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026402
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224783 6.116655
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224778 6.116520
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.132969351814580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4270 %
Double Excitation Contribution (+/-): 0.2884 % / 1.2846 %
||T1||/||T2|| : 7.9103
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 | 17 | | 0.972646 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032810 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.056922 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.029665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025084
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
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= 0.747656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2661645571 7.2427060266
2 0.5770585366 15.7025615506
3 0.6907630370 18.7966183975
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.091582764948186
@@ 7 2 -108.780688785475931
@@ 7 3 -108.666984285069901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4652 %
Double Excitation Contribution : 7.5348 %
||T1||/||T2|| : 3.5031
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 | 17 | | 0.945580 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056664 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.099666 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.159676 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192318
Printed all double excitations greater than 0.054899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3112 %
Double Excitation Contribution : 6.6888 %
||T1||/||T2|| : 3.7350
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 | 41 | | 0.931738 |
| 5 3 | 3 1 | 43 | | 0.220942 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.061793 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.088560 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.063233 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193195
Printed all double excitations greater than 0.051725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.8121 %
Double Excitation Contribution : 67.1879 %
||T1||/||T2|| : 0.6988
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 | 69 | | 0.166551 |
| 5 3 | 1 1 | 41 | | -0.144643 |
| 7 1 | 1 1 | 1 | | 0.478012 |
| 7 1 | 1 2 | 17 | | -0.125025 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.195332 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.591175 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.446100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.114564
Printed all double excitations greater than 0.163936
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= 0.690763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266520 7.252371
2 0.577861 15.724387
3 0.692842 18.853192
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= 0.692842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266508 7.252052
2 0.577835 15.723679
3 0.692771 18.851252
Converged root to diff. 0.000071 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.664976524495131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5092 %
Double Excitation Contribution : 7.4908 %
||T1||/||T2|| : 3.5142
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 | 17 | | 0.945796 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056511 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.099275 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.159128 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192363
Printed all double excitations greater than 0.054739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3573 %
Double Excitation Contribution : 6.6427 %
||T1||/||T2|| : 3.7489
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 | 41 | | 0.931956 |
| 5 3 | 3 1 | 43 | | 0.221138 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.061724 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.087650 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.063095 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193243
Printed all double excitations greater than 0.051547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.2688 %
Double Excitation Contribution : 66.7312 %
||T1||/||T2|| : 0.7061
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 | 69 | | 0.168419 |
| 5 3 | 1 1 | 41 | | -0.144511 |
| 7 1 | 1 1 | 1 | | 0.480636 |
| 7 1 | 1 2 | 17 | | -0.124171 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.194121 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.589185 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.444503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.115358
Printed all double excitations greater than 0.163378
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= 0.577835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267186 7.270501
2 0.579318 15.764037
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= 0.579318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267178 7.270292
2 0.579301 15.763585
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.778446219896296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5932 %
Double Excitation Contribution : 7.4068 %
||T1||/||T2|| : 3.5357
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 | 17 | | 0.946209 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056232 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098522 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.158068 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.192451
Printed all double excitations greater than 0.054431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4423 %
Double Excitation Contribution : 6.5577 %
||T1||/||T2|| : 3.7748
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 | 41 | | 0.932349 |
| 5 3 | 3 1 | 43 | | 0.221541 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.061543 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.085982 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.062835 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193331
Printed all double excitations greater than 0.051216
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268793 7.314233
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268786 7.314050
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.088960905652129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7810 %
Double Excitation Contribution : 7.2190 %
||T1||/||T2|| : 3.5850
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 | 17 | | 0.947131 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.055571 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.096827 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.155692 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192646
Printed all double excitations greater than 0.053736
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
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= 0.721657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2220252267 6.0416137489
2 0.5563016267 15.1377373009
3 0.6492073195 17.6658298029
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.135722095327267
@@ 7 2 -108.801445695354019
@@ 7 3 -108.708540002557541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3707 %
Double Excitation Contribution (+/-): 0.2987 % / 1.3305 %
||T1||/||T2|| : 7.7703
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 | 17 | | 0.972502 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030452 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058384 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033025 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2134 %
Double Excitation Contribution (+/-): 0.2874 % / 1.4992 %
||T1||/||T2|| : 7.4143
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 | 41 | | 0.914179 |
| 5 3 | 3 1 | 43 | | 0.330355 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.048008 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.036801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5271 %
Double Excitation Contribution (+/-): 15.1941 % / 69.2788 %
||T1||/||T2|| : 0.4287
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 | 69 | | 0.221929 |
| 5 3 | 1 1 | 41 | | 0.087136 |
| 7 1 | 1 1 | 1 | | -0.281883 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.367400 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.511352 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.579962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9323
Printed all single excitations greater than 0.078809
Printed all double excitations greater than 0.183818
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= 0.649207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222495 6.054389
2 0.557227 15.162917
3 0.652143 17.745711
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= 0.652143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222482 6.054038
2 0.557198 15.162127
3 0.652028 17.742591
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= 0.652028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222482 6.054051
2 0.557199 15.162158
3 0.652032 17.742701
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.705715053679072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3800 %
Double Excitation Contribution (+/-): 0.2970 % / 1.3230 %
||T1||/||T2|| : 7.7928
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 | 17 | | 0.972526 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030326 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058158 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032997 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2335 %
Double Excitation Contribution (+/-): 0.2851 % / 1.4814 %
||T1||/||T2|| : 7.4571
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 | 41 | | 0.914003 |
| 5 3 | 3 1 | 43 | | 0.330910 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.047247 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.036493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0306 %
Double Excitation Contribution (+/-): 14.9377 % / 69.0317 %
||T1||/||T2|| : 0.4369
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 | 69 | | 0.226476 |
| 5 3 | 1 1 | 41 | | 0.082743 |
| 7 1 | 1 1 | 1 | | -0.287900 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.364080 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.508401 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.580321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.080077
Printed all double excitations greater than 0.183270
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= 0.557199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223049 6.069481
2 0.558306 15.192286
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= 0.558306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223045 6.069367
2 0.558296 15.192018
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.799450903138791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3914 %
Double Excitation Contribution (+/-): 0.2949 % / 1.3137 %
||T1||/||T2|| : 7.8207
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 | 17 | | 0.972549 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030167 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057854 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032965 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2573 %
Double Excitation Contribution (+/-): 0.2824 % / 1.4602 %
||T1||/||T2|| : 7.5089
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 | 41 | | 0.913766 |
| 5 3 | 3 1 | 43 | | 0.331574 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.046391 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.036026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026402
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224783 6.116655
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224778 6.116520
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.132969351814580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4270 %
Double Excitation Contribution (+/-): 0.2884 % / 1.2846 %
||T1||/||T2|| : 7.9103
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 | 17 | | 0.972646 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.029665 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.056922 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025084
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.768674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2532653724 6.8917013555
2 0.2706888712 7.3658188767
3 0.7475875671 20.3428925190
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.104481949657867
@@ 8 2 -109.087058450816215
@@ 8 3 -108.610159754955959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2311 %
Double Excitation Contribution : 2.7689 %
||T1||/||T2|| : 5.9258
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 | 33 | | 0.686226 |
| 7 2 | 1 1 | 17 | | -0.686226 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.008552 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.008552 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.006808 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.006808 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011055 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007512 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.021473 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013450 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012087 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011204 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007189 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009528 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008004 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.015122 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020855 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013528 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011204 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008890 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012489 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008731 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011727 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007938 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.021473 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013450 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012087 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011204 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007189 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012489 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008731 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009528 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008004 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011727 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007938 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011055 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007512 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.015122 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020855 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013528 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011204 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008890 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006783 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009674 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008820 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020716 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.007828 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007721 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013304 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007721 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010773 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020716 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.007828 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.010773 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008810 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008100 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008710 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.013304 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.008362 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.008362 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009165 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.009165 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.021645 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021645 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014226 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.014226 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008827 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006783 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009674 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008820 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013304 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007721 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.013304 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007721 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020716 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.007828 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.010773 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020716 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.007828 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010773 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008810 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008100 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008710 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021645 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.009165 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.008362 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.008362 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009165 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.021645 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.014226 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014226 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008827 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011055 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011204 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007640 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009831 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009067 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014842 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.009001 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007389 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007512 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011204 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.006854 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.009769 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012489 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009458 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008069 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008731 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017236 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012642 |
| 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | -0.006673 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011055 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011204 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017236 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.009001 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012642 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009067 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.007512 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011204 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007640 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006854 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.009769 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012489 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009458 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008069 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008731 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009831 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014842 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007389 |
| 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | 0.006673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197212
Printed all double excitations greater than 0.006656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7390 %
Double Excitation Contribution : 4.2610 %
||T1||/||T2|| : 4.7401
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 | 33 | | 0.682794 |
| 7 2 | 1 1 | 17 | | 0.682794 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.064716 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.054353 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.064716 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.054353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195693
Printed all double excitations greater than 0.041284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4650 %
Double Excitation Contribution : 13.5350 %
||T1||/||T2|| : 2.5275
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 | 34 | | 0.645417 |
| 7 2 | 2 1 | 18 | | 0.645440 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.092099 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.092101 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.082732 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.082734 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.116131 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.088486 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.088483 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.116129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.185973
Printed all double excitations greater than 0.073580
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.747588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253599 6.900778
2 0.271038 7.375325
3 0.747895 20.351263
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.747895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253594 6.900653
2 0.271033 7.375194
3 0.747891 20.351152
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.609856211518789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2297 %
Double Excitation Contribution : 2.7703 %
||T1||/||T2|| : 5.9243
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 | 33 | | 0.686209 |
| 7 2 | 1 1 | 17 | | -0.686209 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.008559 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.008559 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.006813 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.006813 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011053 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007509 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.021498 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013495 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012116 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011203 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007212 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009528 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008006 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.015143 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020891 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013552 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011203 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008909 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012487 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008731 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011727 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007940 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.021498 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013495 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012116 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011203 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007212 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012487 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008731 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009528 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008006 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011727 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007940 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011053 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007509 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.015143 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020891 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013552 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011203 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008909 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006784 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009673 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008821 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020711 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.007828 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007723 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013300 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007723 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010773 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020711 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.007828 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.010773 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008806 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008094 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008711 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.013300 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.008362 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.008362 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009167 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.009167 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.021641 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021641 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014227 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.014227 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008824 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006784 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009673 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008821 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013300 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007723 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.013300 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007723 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020711 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.007828 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.010773 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020711 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.007828 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010773 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008806 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008094 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008711 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021641 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.009167 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.008362 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.008362 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009167 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.021641 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.014227 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014227 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008824 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011053 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011203 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007661 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009874 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009064 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014831 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008998 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007387 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007509 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011203 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.006838 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.009746 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012487 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009448 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008065 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008731 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017270 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012631 |
| 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | -0.006671 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011053 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011203 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017270 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008998 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012631 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009064 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.007509 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011203 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007661 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006838 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.009746 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012487 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009448 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008065 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008731 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009874 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014831 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007387 |
| 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | 0.006671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.006658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7419 %
Double Excitation Contribution : 4.2581 %
||T1||/||T2|| : 4.7418
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 | 33 | | 0.682785 |
| 7 2 | 1 1 | 17 | | 0.682785 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.064562 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.054293 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.064562 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.054293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195696
Printed all double excitations greater than 0.041270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5275 %
Double Excitation Contribution : 13.4725 %
||T1||/||T2|| : 2.5343
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 | 34 | | 0.645638 |
| 7 2 | 2 1 | 18 | | 0.645658 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.091951 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.091953 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.082330 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.082332 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.115795 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.088270 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.088267 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.115792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.186040
Printed all double excitations greater than 0.073410
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= 0.271033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259440 7.059711
2 0.277142 7.541425
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= 0.277142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259384 7.058187
2 0.277080 7.539729
Converged root to diff. 0.000062 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.080667386634730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2103 %
Double Excitation Contribution : 2.7897 %
||T1||/||T2|| : 5.9031
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 | 33 | | 0.685803 |
| 7 2 | 1 1 | 17 | | -0.685803 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.008600 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.008600 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.006853 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.006853 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010998 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007430 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022116 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014134 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012621 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011166 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007500 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009560 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008046 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.015598 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021368 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013970 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011166 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009145 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012416 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008708 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011813 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008004 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022116 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014134 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012621 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011166 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007500 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012416 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008708 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009560 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008046 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011813 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008004 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010998 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007430 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.015598 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021368 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013970 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011166 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009145 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006780 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009640 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008824 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020595 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.007822 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007734 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013168 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007734 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010761 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020595 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.007822 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.010761 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008721 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007946 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008675 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.013168 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.008356 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.008356 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009186 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.009186 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.021520 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021520 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014212 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.014212 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008785 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006780 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009640 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008824 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013168 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007734 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.013168 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007734 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020595 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.007822 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.010761 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020595 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.007822 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010761 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008721 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007946 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008675 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021520 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.009186 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.008356 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.008356 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009186 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.021520 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.014212 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014212 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008785 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010998 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011166 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007937 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010587 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009008 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014702 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008965 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007387 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007430 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011166 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.009253 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012416 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009222 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007975 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008708 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017821 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012448 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010998 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011166 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017821 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008965 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012448 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009008 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.007430 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011166 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007937 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.009253 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012416 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009222 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007975 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008708 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010587 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014702 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197191
Printed all double excitations greater than 0.006681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8004 %
Double Excitation Contribution : 4.1996 %
||T1||/||T2|| : 4.7762
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 | 33 | | 0.682670 |
| 7 2 | 1 1 | 17 | | 0.682670 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.061743 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.053288 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.061743 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.053288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195755
Printed all double excitations greater than 0.040986
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259551 7.062729
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259549 7.062688
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.098198321185279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2101 %
Double Excitation Contribution : 2.7899 %
||T1||/||T2|| : 5.9029
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 | 33 | | 0.685798 |
| 7 2 | 1 1 | 17 | | -0.685798 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.008601 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.008601 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.006855 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.006855 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010997 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007429 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022125 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014144 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012630 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011166 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007506 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009559 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008046 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.015603 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021376 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013977 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011166 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009150 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012415 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008707 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011814 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008004 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022125 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014144 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012630 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011166 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007506 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012415 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008707 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009559 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008046 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011814 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008004 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010997 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007429 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.015603 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021376 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013977 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011166 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009150 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006780 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009639 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008825 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020592 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.007822 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007734 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013166 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007734 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010761 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020592 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.007822 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.010761 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008719 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007944 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008674 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.013166 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.008355 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.008355 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009185 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.009185 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.021518 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021518 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014212 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.014212 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008784 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006780 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009639 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008825 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013166 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007734 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.013166 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007734 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020592 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.007822 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.010761 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020592 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.007822 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010761 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008719 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007944 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008674 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021518 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.009185 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.008355 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.008355 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009185 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.021518 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.014212 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014212 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008784 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010997 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011166 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007943 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010597 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009006 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014697 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008964 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007386 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007429 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011166 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.009247 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012415 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009219 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007973 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008707 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017829 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012443 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010997 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011166 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017829 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008964 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012443 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009006 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.007429 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011166 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007943 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.009247 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012415 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009219 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007973 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008707 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010597 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014697 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.006681
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.764750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2160771346 5.8797579292
2 0.2451083535 6.6697375797
3 0.6826113146 18.5747987481
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.141670187435494
@@ 8 2 -109.112638968574942
@@ 8 3 -108.675136007443044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2784 %
Double Excitation Contribution (+/-): 0.1160 % / 0.6056 %
||T1||/||T2|| : 11.7296
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 | 33 | | 0.690094 |
| 7 2 | 1 1 | 17 | | 0.690094 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003515 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003459 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003515 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003459 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004528 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004528 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.003585 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.003585 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005762 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006164 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004531 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005817 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004193 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011420 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008245 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007079 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004071 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005762 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006164 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004531 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005817 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004193 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005632 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011420 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004447 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008245 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004617 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007079 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004071 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004933 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004445 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010659 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004020 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003822 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004611 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004450 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003760 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005547 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004032 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003893 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004668 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003946 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004198 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006580 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010784 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003955 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004901 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.004166 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004172 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004610 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003474 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003805 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005640 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003970 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.011315 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003519 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.004658 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010710 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007062 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004155 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004933 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004445 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003760 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006580 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003822 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004032 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003893 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010659 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004020 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005547 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004668 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003946 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004198 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004611 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004450 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010710 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.004166 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004901 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004610 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004172 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003805 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005640 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003970 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.011315 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003519 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003474 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004658 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007062 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010784 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003955 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004155 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005035 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005653 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004407 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007100 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004347 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003657 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003710 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005784 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004575 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006331 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004761 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004088 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004358 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005661 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005760 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003593 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005035 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005653 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004617 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005784 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005661 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005760 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004347 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003593 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003710 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004575 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006331 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004761 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004088 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004358 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005632 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004447 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004407 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007100 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199277
Printed all double excitations greater than 0.003398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7607 %
Double Excitation Contribution (+/-): 0.1416 % / 1.0977 %
||T1||/||T2|| : 8.9271
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 | 33 | | -0.691147 |
| 7 2 | 1 1 | 17 | | 0.691147 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.033340 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.027656 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.033340 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.027656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9391 %
Double Excitation Contribution (+/-): 0.7879 % / 96.2730 %
||T1||/||T2|| : 0.1740
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 | 49 | | -0.077572 |
| 6 3 | 2 1 | 34 | | -0.038525 |
| 7 2 | 2 1 | 18 | | -0.038525 |
| 8 1 | 1 2 | 9 | | 0.130894 |
| 8 1 | 2 2 | 10 | | 0.048981 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.668222 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.668222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.034287
Printed all double excitations greater than 0.197039
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= 0.682611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217025 5.905560
2 0.246270 6.701360
3 0.685633 18.657036
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= 0.685633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216994 5.904709
2 0.246234 6.700377
3 0.685526 18.654101
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= 0.685526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216995 5.904740
2 0.246236 6.700412
3 0.685529 18.654201
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.672218013136501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2795 %
Double Excitation Contribution (+/-): 0.1154 % / 0.6051 %
||T1||/||T2|| : 11.7383
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 | 33 | | 0.690024 |
| 7 2 | 1 1 | 17 | | 0.690024 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003520 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003464 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003520 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003464 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004530 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004530 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.003587 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.003587 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005801 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006215 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004562 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005808 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004193 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011424 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008278 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007104 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004088 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005801 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006215 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004562 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005808 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004193 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005579 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011424 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004422 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008278 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004586 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007104 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004088 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004931 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004446 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010639 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004019 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003822 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004594 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004429 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003759 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005544 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004034 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003890 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004660 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003934 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004196 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006564 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010753 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003947 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004904 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.004168 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004169 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004609 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003472 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003755 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005615 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003914 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.011287 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003512 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.004649 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010688 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007058 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004151 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004931 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004446 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003759 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006564 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003822 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004034 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003890 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010639 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004019 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005544 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004660 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003934 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004196 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004594 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004429 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010688 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.004168 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004904 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004609 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004169 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003755 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005615 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003914 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.011287 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003512 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003472 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004649 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007058 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010753 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003947 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004151 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005028 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005644 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004454 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007074 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004338 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003652 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003701 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005781 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004534 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006320 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004744 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004078 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004356 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005578 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005805 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003577 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005028 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005644 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004586 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005781 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005578 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005805 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004338 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003577 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003701 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004534 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006320 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004744 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004078 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004356 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005579 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004422 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004454 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007074 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.003395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7677 %
Double Excitation Contribution (+/-): 0.1411 % / 1.0912 %
||T1||/||T2|| : 8.9525
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 | 33 | | -0.691103 |
| 7 2 | 1 1 | 17 | | 0.691103 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.032986 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.027527 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.032986 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.027527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0063 %
Double Excitation Contribution (+/-): 0.7816 % / 96.2120 %
||T1||/||T2|| : 0.1761
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 | 49 | | -0.078745 |
| 6 3 | 2 1 | 34 | | -0.039863 |
| 7 2 | 2 1 | 18 | | -0.039863 |
| 8 1 | 1 2 | 9 | | 0.131886 |
| 8 1 | 2 2 | 10 | | 0.049082 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.667924 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.667924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.034678
Printed all double excitations greater than 0.196971
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= 0.246236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220880 6.010462
2 0.251042 6.831211
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= 0.251042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220849 6.009596
2 0.251005 6.830201
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.106742044157855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2850 %
Double Excitation Contribution (+/-): 0.1131 % / 0.6018 %
||T1||/||T2|| : 11.7841
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 | 33 | | 0.689746 |
| 7 2 | 1 1 | 17 | | 0.689746 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003544 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003486 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003544 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003486 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004537 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004537 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003386 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003386 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.003596 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.003596 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005952 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006384 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004672 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005774 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004186 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011437 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008383 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007184 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004146 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005952 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006384 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004672 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005774 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004186 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005324 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011437 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004329 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008383 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004452 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007184 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004146 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004916 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004445 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010556 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004013 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003823 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004528 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004352 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003750 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005532 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004032 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003876 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004620 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003875 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004187 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006481 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010599 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003905 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004914 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.004174 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004152 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004603 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003461 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003559 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005508 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003703 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.011153 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003479 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.004609 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010600 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007041 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004132 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004916 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004445 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003750 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006481 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003823 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004032 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003876 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010556 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004013 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005532 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004620 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003875 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004187 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004528 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004352 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010600 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.004174 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004914 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004603 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004152 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003559 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005508 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003703 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.011153 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003479 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003461 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004609 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007041 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010599 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003905 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004132 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004993 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005605 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004616 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006967 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004298 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003633 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003657 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005771 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004372 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006273 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004646 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004028 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004345 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005243 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005955 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003514 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004993 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005605 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004452 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005771 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005243 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005955 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004298 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003514 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003657 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004372 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006273 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004646 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004028 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004345 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005324 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004329 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004616 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006967 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.003382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7981 %
Double Excitation Contribution (+/-): 0.1385 % / 1.0635 %
||T1||/||T2|| : 9.0665
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 | 33 | | -0.690934 |
| 7 2 | 1 1 | 17 | | 0.690934 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.031520 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.027019 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.031520 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.027019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021926
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221060 6.015343
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221058 6.015306
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.136688883118140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2853 %
Double Excitation Contribution (+/-): 0.1130 % / 0.6016 %
||T1||/||T2|| : 11.7867
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 | 33 | | 0.689737 |
| 7 2 | 1 1 | 17 | | 0.689737 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003545 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003487 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003545 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003487 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004538 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004538 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003386 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003386 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.003597 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.003597 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005958 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006390 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004676 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005772 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004185 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011437 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008387 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007187 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004149 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005958 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006390 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004676 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005772 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004185 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005309 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011437 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004327 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008387 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004445 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007187 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004149 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004915 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004445 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010552 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004013 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003824 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004524 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004349 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003750 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005532 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004030 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003876 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004618 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003873 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004186 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006478 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010593 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003903 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004915 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.004175 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004150 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004602 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | 0.003460 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003552 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005504 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003695 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.011148 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003477 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.004608 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010597 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007040 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004131 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004915 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004445 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003750 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006478 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003824 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004030 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003876 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010552 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004013 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005532 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004618 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003873 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004186 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004524 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004349 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010597 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.004175 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004915 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004602 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004150 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003552 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005504 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003695 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.011148 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003477 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | -0.003460 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004608 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007040 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010593 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003903 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004131 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004990 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005603 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004622 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006961 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004295 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003631 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003655 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005770 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004366 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.006272 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004641 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004026 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004345 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005228 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005960 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003510 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004990 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005603 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004445 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005770 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005228 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005960 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004295 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003510 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003655 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004366 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.006272 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004641 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004026 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004345 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005309 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004327 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004622 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006961 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.003382
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8987249144
Total MP2 energy: -109.3542746107
Total CC2 energy: -109.3687614519
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5588417 | 15.20685 | 122651.564 | 93.67 |
| ^1Ag | 2 | 0.6658507 | 18.11872 | 146137.333 | 96.32 |
| ^1Ag | 3 | 0.6672158 | 18.15587 | 146436.947 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5293837 | 14.40526 | 116186.296 | 97.91 |
| ^3Ag | 2 | 0.6448658 | 17.54769 | 141531.693 | 98.85 |
| ^3Ag | 3 | 0.6603121 | 17.96801 | 144921.762 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4823547 | 13.12554 | 105864.629 | 89.10 |
| ^1B3u | 2 | 0.5919028 | 16.10649 | 129907.645 | 96.56 |
| ^1B3u | 3 | 0.6293500 | 17.12548 | 138126.358 | 94.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3972296 | 10.80917 | 87181.825 | 97.75 |
| ^3B3u | 2 | 0.5725925 | 15.58103 | 125669.525 | 98.92 |
| ^3B3u | 3 | 0.6253408 | 17.01639 | 137246.433 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4823547 | 13.12554 | 105864.629 | 89.10 |
| ^1B2u | 2 | 0.5919028 | 16.10649 | 129907.645 | 96.56 |
| ^1B2u | 3 | 0.6293500 | 17.12548 | 138126.358 | 94.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3972296 | 10.80917 | 87181.825 | 97.75 |
| ^3B2u | 2 | 0.5725925 | 15.58103 | 125669.525 | 98.92 |
| ^3B2u | 3 | 0.6253408 | 17.01639 | 137246.433 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6658506 | 18.11872 | 146137.324 | 95.62 |
| ^1B1g | 2 | 0.6714651 | 18.27150 | 147369.557 | 95.98 |
| ^1B1g | 3 | 0.9607449 | 26.14320 | 210859.128 | 93.98 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6603131 | 17.96803 | 144921.983 | 98.85 |
| ^3B1g | 2 | 0.6716626 | 18.27687 | 147412.909 | 98.70 |
| ^3B1g | 3 | 0.9579171 | 26.06625 | 210238.491 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3135809 | 8.53297 | 68823.042 | 97.46 |
| ^1B1u | 2 | 0.4784298 | 13.01874 | 105003.213 | 96.91 |
| ^1B1u | 3 | 0.5674095 | 15.44000 | 124531.991 | 93.84 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2101183 | 5.71761 | 46115.629 | 99.44 |
| ^3B1u | 2 | 0.2518425 | 6.85298 | 55273.048 | 99.41 |
| ^3B1u | 3 | 0.5430426 | 14.77694 | 119184.067 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2774623 | 7.55013 | 60895.941 | 94.61 |
| ^1B2g | 2 | 0.6167332 | 16.78217 | 135357.300 | 96.43 |
| ^1B2g | 3 | 0.7402743 | 20.14389 | 162471.422 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2375505 | 6.46408 | 52136.316 | 98.59 |
| ^3B2g | 2 | 0.5943042 | 16.17184 | 130434.685 | 99.00 |
| ^3B2g | 3 | 0.7314265 | 19.90313 | 160529.563 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2774623 | 7.55013 | 60895.941 | 94.61 |
| ^1B3g | 2 | 0.6167332 | 16.78217 | 135357.300 | 96.43 |
| ^1B3g | 3 | 0.7402743 | 20.14389 | 162471.422 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2375505 | 6.46408 | 52136.316 | 98.59 |
| ^3B3g | 2 | 0.5943042 | 16.17184 | 130434.685 | 99.00 |
| ^3B3g | 3 | 0.7314265 | 19.90313 | 160529.563 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2899441 | 7.88978 | 63635.365 | 97.86 |
| ^1Au | 2 | 0.3135809 | 8.53297 | 68823.050 | 97.46 |
| ^1Au | 3 | 0.7917021 | 21.54331 | 173758.515 | 95.47 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2518419 | 6.85297 | 55272.915 | 99.41 |
| ^3Au | 2 | 0.2883917 | 7.84754 | 63294.660 | 99.22 |
| ^3Au | 3 | 0.7860895 | 21.39058 | 172526.705 | 98.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8099198007
2 ^1Ag -108.7029107645
3 ^1Ag -108.7015456232
1 ^3Ag -108.8393777315
2 ^3Ag -108.7238956021
3 ^3Ag -108.7084493149
1 ^1B3u -108.8864067065
2 ^1B3u -108.7768586658
3 ^1B3u -108.7394114506
1 ^3B3u -108.9715318244
2 ^3B3u -108.7961689592
3 ^3B3u -108.7434206857
1 ^1B2u -108.8864067065
2 ^1B2u -108.7768586658
3 ^1B2u -108.7394114506
1 ^3B2u -108.9715318244
2 ^3B2u -108.7961689592
3 ^3B2u -108.7434206857
1 ^1B1g -108.7029108045
2 ^1B1g -108.6972963369
3 ^1B1g -108.4080165663
1 ^3B1g -108.7084483064
2 ^3B1g -108.6970988132
3 ^3B1g -108.4108443955
1 ^1B1u -109.0551805978
2 ^1B1u -108.8903316049
3 ^1B1u -108.8013519448
1 ^3B1u -109.1586431848
2 ^3B1u -109.1169189137
3 ^3B1u -108.8257188800
1 ^1B2g -109.0912991261
2 ^1B2g -108.7520282080
3 ^1B2g -108.6284871780
1 ^3B2g -109.1312109168
2 ^3B2g -108.7744572950
3 ^3B2g -108.6373349362
1 ^1B3g -109.0912991261
2 ^1B3g -108.7520282080
3 ^1B3g -108.6284871780
1 ^3B3g -109.1312109168
2 ^3B3g -108.7744572950
3 ^3B3g -108.6373349362
1 ^1Au -109.0788173917
2 ^1Au -109.0551805621
3 ^1Au -108.5770593991
1 ^3Au -109.1169195164
2 ^3Au -109.0803697602
3 ^3Au -108.5826719385
Total SCF energy: -108.8987249144
Total RSTAR energy: -109.3687614519
Total CCSD energy: -109.3272306187
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5368893 | 14.60950 | 117833.572 | 5.95 |
| ^1Ag | 2 | 0.5704030 | 15.52145 | 125188.978 | 91.45 |
| ^1Ag | 3 | 0.6261059 | 17.03721 | 137414.355 | 82.24 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5374169 | 14.62386 | 117949.383 | 2.04 |
| ^3Ag | 2 | 0.5387656 | 14.66056 | 118245.386 | 98.37 |
| ^3Ag | 3 | 0.6257659 | 17.02796 | 137339.734 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4611342 | 12.54810 | 101207.254 | 75.70 |
| ^1B3u | 2 | 0.5743962 | 15.63012 | 126065.392 | 95.66 |
| ^1B3u | 3 | 0.6343988 | 17.26287 | 139234.452 | 86.33 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3894567 | 10.59766 | 85475.861 | 97.25 |
| ^3B3u | 2 | 0.5553640 | 15.11222 | 121888.304 | 98.69 |
| ^3B3u | 3 | 0.5729498 | 15.59076 | 125747.955 | 28.80 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4611342 | 12.54810 | 101207.254 | 75.70 |
| ^1B2u | 2 | 0.5743962 | 15.63012 | 126065.392 | 95.66 |
| ^1B2u | 3 | 0.6343988 | 17.26287 | 139234.452 | 86.33 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3894567 | 10.59766 | 85475.861 | 97.25 |
| ^3B2u | 2 | 0.5553640 | 15.11222 | 121888.304 | 98.69 |
| ^3B2u | 3 | 0.5729498 | 15.59076 | 125747.955 | 28.80 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6004772 | 16.33982 | 131789.515 | 0.03 |
| ^1B1g | 2 | 0.6261065 | 17.03722 | 137414.486 | 73.99 |
| ^1B1g | 3 | 0.6422626 | 17.47685 | 140960.348 | 86.19 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5374168 | 14.62386 | 117949.362 | 2.04 |
| ^3B1g | 2 | 0.5938360 | 16.15910 | 130331.938 | 19.00 |
| ^3B1g | 3 | 0.6355087 | 17.29307 | 139478.044 | 97.03 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2846435 | 7.74554 | 62472.034 | 96.05 |
| ^1B1u | 2 | 0.4752810 | 12.93305 | 104312.119 | 96.29 |
| ^1B1u | 3 | 0.5806487 | 15.80026 | 127437.667 | 94.14 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1726841 | 4.69897 | 37899.783 | 99.40 |
| ^3B1u | 2 | 0.2225122 | 6.05486 | 48835.781 | 99.33 |
| ^3B1u | 3 | 0.5494477 | 14.95123 | 120589.835 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2722112 | 7.40724 | 59743.462 | 94.19 |
| ^1B2g | 2 | 0.5972405 | 16.25174 | 131079.134 | 95.14 |
| ^1B2g | 3 | 0.7476565 | 20.34477 | 164091.623 | 84.21 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2272649 | 6.18419 | 49878.880 | 98.70 |
| ^3B2g | 2 | 0.5732674 | 15.59940 | 125817.639 | 98.77 |
| ^3B2g | 3 | 0.7216569 | 19.63728 | 158385.380 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2722112 | 7.40724 | 59743.462 | 94.19 |
| ^1B3g | 2 | 0.5972405 | 16.25174 | 131079.134 | 95.14 |
| ^1B3g | 3 | 0.7476565 | 20.34477 | 164091.623 | 84.21 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2272649 | 6.18419 | 49878.880 | 98.70 |
| ^3B3g | 2 | 0.5732674 | 15.59940 | 125817.639 | 98.77 |
| ^3B3g | 3 | 0.7216569 | 19.63728 | 158385.380 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2653865 | 7.22153 | 58245.606 | 97.22 |
| ^1Au | 2 | 0.2846437 | 7.74555 | 62472.080 | 96.05 |
| ^1Au | 3 | 0.7686742 | 20.91669 | 168704.482 | 91.48 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2225117 | 6.05485 | 48835.671 | 99.33 |
| ^3Au | 2 | 0.2575267 | 7.00766 | 56520.569 | 98.94 |
| ^3Au | 3 | 0.7647505 | 20.80992 | 167843.323 | 97.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7903413535
2 ^1Ag -108.7568276600
3 ^1Ag -108.7011247449
1 ^3Ag -108.7898136799
2 ^3Ag -108.7884649914
3 ^3Ag -108.7014647426
1 ^1B3u -108.8660964347
2 ^1B3u -108.7528344254
3 ^1B3u -108.6928317726
1 ^3B3u -108.9377739360
2 ^3B3u -108.7718666351
3 ^3B3u -108.7542807716
1 ^1B2u -108.8660964347
2 ^1B2u -108.7528344254
3 ^1B2u -108.6928317726
1 ^3B2u -108.9377739360
2 ^3B2u -108.7718666351
3 ^3B2u -108.7542807716
1 ^1B1g -108.7267534009
2 ^1B1g -108.7011241475
3 ^1B1g -108.6849680079
1 ^3B1g -108.7898137791
2 ^3B1g -108.7333946076
3 ^3B1g -108.6917218839
1 ^1B1u -109.0425870872
2 ^1B1u -108.8519496287
3 ^1B1u -108.7465818782
1 ^3B1u -109.1545465007
2 ^3B1u -109.1047184273
3 ^3B1u -108.7777828955
1 ^1B2g -109.0550193727
2 ^1B2g -108.7299901346
3 ^1B2g -108.5795741632
1 ^3B2g -109.0999657180
2 ^3B2g -108.7539632677
3 ^3B2g -108.6055737224
1 ^1B3g -109.0550193727
2 ^1B3g -108.7299901346
3 ^1B3g -108.5795741632
1 ^3B3g -109.0999657180
2 ^3B3g -108.7539632677
3 ^3B3g -108.6055737224
1 ^1Au -109.0618441065
2 ^1Au -109.0425868767
3 ^1Au -108.5585564310
1 ^3Au -109.1047189251
2 ^3Au -109.0697039555
3 ^3Au -108.5624801620
Total SCF energy: -108.8987249144
Total RSTAR energy: -109.3272306187
Total CC3 energy: -109.3577473221
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4524277 | 12.31118 | 99296.394 | 1.99 |
| ^1Ag | 2 | 0.5587106 | 15.20329 | 122622.793 | 87.20 |
| ^1Ag | 3 | 0.5669951 | 15.42872 | 124441.044 | 3.46 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4551218 | 12.38450 | 99887.696 | 0.79 |
| ^3Ag | 2 | 0.5302420 | 14.42862 | 116374.656 | 97.90 |
| ^3Ag | 3 | 0.6031553 | 16.41269 | 132377.276 | 86.07 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4325332 | 11.76983 | 94930.058 | 52.61 |
| ^1B3u | 2 | 0.5557186 | 15.12187 | 121966.134 | 93.53 |
| ^1B3u | 3 | 0.5620464 | 15.29406 | 123354.930 | 37.04 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3836700 | 10.44019 | 84205.842 | 94.74 |
| ^3B3u | 2 | 0.4712661 | 12.82380 | 103430.962 | 5.81 |
| ^3B3u | 3 | 0.5215717 | 14.19269 | 114471.764 | 21.49 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4325332 | 11.76983 | 94930.058 | 52.61 |
| ^1B2u | 2 | 0.5557186 | 15.12187 | 121966.134 | 93.53 |
| ^1B2u | 3 | 0.5620464 | 15.29406 | 123354.930 | 37.04 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3836700 | 10.44019 | 84205.842 | 94.74 |
| ^3B2u | 2 | 0.4712661 | 12.82380 | 103430.962 | 5.81 |
| ^3B2u | 3 | 0.5215717 | 14.19269 | 114471.764 | 21.49 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5194782 | 14.13572 | 114012.277 | 0.03 |
| ^1B1g | 2 | 0.5669928 | 15.42866 | 124440.529 | 1.88 |
| ^1B1g | 3 | 0.5856380 | 15.93602 | 128532.689 | 17.61 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4551216 | 12.38449 | 99887.642 | 0.79 |
| ^3B1g | 2 | 0.5054383 | 13.75368 | 110930.888 | 3.24 |
| ^3B1g | 3 | 0.5521107 | 15.02370 | 121174.283 | 2.37 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2770814 | 7.53977 | 60812.346 | 95.80 |
| ^1B1u | 2 | 0.4321586 | 11.75963 | 94847.853 | 96.13 |
| ^1B1u | 3 | 0.5699460 | 15.50902 | 125088.697 | 92.38 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1752777 | 4.76955 | 38468.998 | 99.33 |
| ^3B1u | 2 | 0.2210591 | 6.01532 | 48516.860 | 99.29 |
| ^3B1u | 3 | 0.5407957 | 14.71580 | 118690.931 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2687864 | 7.31405 | 58991.799 | 92.78 |
| ^1B2g | 2 | 0.5793011 | 15.76358 | 127141.895 | 93.44 |
| ^1B2g | 3 | 0.6927708 | 18.85125 | 152045.614 | 33.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2247780 | 6.11652 | 49333.062 | 98.43 |
| ^3B2g | 2 | 0.5582964 | 15.19202 | 122531.900 | 98.26 |
| ^3B2g | 3 | 0.6520323 | 17.74270 | 143104.540 | 16.03 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2687864 | 7.31405 | 58991.799 | 92.78 |
| ^1B3g | 2 | 0.5793011 | 15.76358 | 127141.895 | 93.44 |
| ^1B3g | 3 | 0.6927708 | 18.85125 | 152045.614 | 33.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2247780 | 6.11652 | 49333.062 | 98.43 |
| ^3B3g | 2 | 0.5582964 | 15.19202 | 122531.900 | 98.26 |
| ^3B3g | 3 | 0.6520323 | 17.74270 | 143104.540 | 16.03 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2595490 | 7.06269 | 56964.421 | 97.21 |
| ^1Au | 2 | 0.2770799 | 7.53973 | 60812.016 | 95.80 |
| ^1Au | 3 | 0.7478911 | 20.35115 | 164143.124 | 86.53 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2210584 | 6.01531 | 48516.719 | 99.29 |
| ^3Au | 2 | 0.2510053 | 6.83020 | 55089.290 | 98.80 |
| ^3Au | 3 | 0.6855293 | 18.65420 | 150456.291 | 3.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9053196584
2 ^1Ag -108.7990367637
3 ^1Ag -108.7907522008
1 ^3Ag -108.9026254893
2 ^3Ag -108.8275053683
3 ^3Ag -108.7545920693
1 ^1B3u -108.9252141483
2 ^1B3u -108.8020287206
3 ^1B3u -108.7957009029
1 ^3B3u -108.9740772728
2 ^3B3u -108.8864811815
3 ^3B3u -108.8361755831
1 ^1B2u -108.9252141483
2 ^1B2u -108.8020287206
3 ^1B2u -108.7957009029
1 ^3B2u -108.9740772728
2 ^3B2u -108.8864811815
3 ^3B2u -108.8361755831
1 ^1B1g -108.8382691599
2 ^1B1g -108.7907545482
3 ^1B1g -108.7721092931
1 ^3B1g -108.9026257354
2 ^3B1g -108.8523090028
3 ^3B1g -108.8056366590
1 ^1B1u -109.0806658835
2 ^1B1u -108.9255887021
3 ^1B1u -108.7878012751
1 ^3B1u -109.1824696688
2 ^3B1u -109.1366882395
3 ^3B1u -108.8169516434
1 ^1B2g -109.0889609057
2 ^1B2g -108.7784462199
3 ^1B2g -108.6649765245
1 ^3B2g -109.1329693518
2 ^3B2g -108.7994509031
3 ^3B2g -108.7057150537
1 ^1B3g -109.0889609057
2 ^1B3g -108.7784462199
3 ^1B3g -108.6649765245
1 ^3B3g -109.1329693518
2 ^3B3g -108.7994509031
3 ^3B3g -108.7057150537
1 ^1Au -109.0981983212
2 ^1Au -109.0806673866
3 ^1Au -108.6098562115
1 ^3Au -109.1366888831
2 ^3Au -109.1067420442
3 ^3Au -108.6722180131
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 61948.482 19103.725
Date and time (Linux) : Thu Jan 23 05:01:32 2020
Host name : nazare080.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 hours 12 minutes 32 seconds
Total wall time used in DALTON: 5 hours 18 minutes 25 seconds
Date and time (Linux) : Thu Jan 23 05:01:32 2020
Host name : nazare080.cluster
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