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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-22.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) : Sat Jan 25 09:21:20 2020
Host name : nazare021.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 2.200
*******************************************************************
*********** 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 1.10000000 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 1.1000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
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: 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.489449 0.000000 1.000000 0.000000
IC 9.489449 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 53256.94 MHz ( 1.776460 cm-1)
@ Nuclear repulsion energy : 22.272727272727 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 2.17 seconds
Total CPU time used in HERMIT: 2.35 seconds
Total wall time used in HERMIT: 0.60 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
-15.693184 -1.339667 -0.490421
Huckel EHT eigenvalues for symmetry : 2
-0.636431
Huckel EHT eigenvalues for symmetry : 3
-0.636431
Huckel EHT eigenvalues for symmetry : 5
-15.688804 -0.821373 -0.244149
Huckel EHT eigenvalues for symmetry : 6
-0.380969
Huckel EHT eigenvalues for symmetry : 7
-0.380969
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 25 09:21:21 2020
Host name : nazare021.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 0.24 seconds
WALL time used in FORMSUP is 0.18 seconds
@ 1 -108.674377592 2.82D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011346
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.954399125 5.45D-01 -2.80D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000745
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.966099645 1.07D-01 -1.17D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005861
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.967026511 2.34D-02 -9.27D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005219
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.967079658 3.78D-03 -5.31D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005421
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.967081343 3.95D-04 -1.69D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005404
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.967081357 3.17D-05 -1.42D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005407
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.967081357 4.64D-06 -9.09D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005407
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.967081357 7.42D-07 -2.64D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.967081357205 7.42D-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 -15.70581638 -1.42327171 -0.62761804 0.27892558 0.39633585
0.76521578 1.09904157 1.25205518 1.66795189 2.50626363
2.77660081 2.96694954 3.04680635 3.39012992 4.55106327
6.61245640 6.90031452 6.98483428 7.43896506 8.23198994
8.77336564 8.96963301 9.00612103
2 B3u -0.58696721 0.35746705 1.02268762 1.35394905 2.46348678
2.63215486 3.15267991 3.56060456 6.66196142 7.21513195
8.68755704 8.71676699 9.09672340 10.26115187 11.07491931
25.92499770
3 B2u -0.58696721 0.35746705 1.02268762 1.35394905 2.46348678
2.63215486 3.15267991 3.56060456 6.66196142 7.21513195
8.68755704 8.71676699 9.09672340 10.26115187 11.07491931
25.92499770
4 B1g 0.76521578 2.50626363 2.96694954 6.90031452 6.98483428
8.77336564 8.96963301 10.48278366
5 B1u -15.70335089 -0.80010555 0.28241652 0.56616671 0.80944340
1.11799889 1.23737683 1.54255281 2.65128461 3.10735932
3.21570828 3.38850629 3.60672926 4.64350878 5.84651616
6.81143638 7.28966806 8.51499398 8.72414800 9.05361827
9.21049646 10.02539014
6 B2g 0.12215024 0.50115591 1.35351725 1.67190675 2.91704686
2.99254532 3.38982489 4.78257492 7.79038026 8.00307506
8.76453075 8.88758471 9.74448719 11.90915125 17.32499963
26.49858672
7 B3g 0.12215024 0.50115591 1.35351725 1.67190675 2.91704686
2.99254532 3.38982489 4.78257492 7.79038026 8.00307506
8.76453075 8.88758471 9.74448719 11.90915125 17.32499963
26.49858672
8 Au 1.11799889 3.10735932 3.60672926 7.28966806 8.72414800
9.21049646 10.02539014 11.65824360
E(LUMO) : 0.12215024 au (symmetry 7)
- E(HOMO) : -0.58696721 au (symmetry 2)
------------------------------------------
gap : 0.70911746 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.528 0.253
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.967081357205
@ Nuclear repulsion: 22.272727272727
@ Electronic energy: -131.239808629933
@ Final gradient norm: 0.000000742082
Date and time (Linux) : Sat Jan 25 09:21:21 2020
Host name : nazare021.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 25Jan20 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 0.7090 -0.0100 0.0022 0.0878 -0.0030 -0.0000 0.1761
2 N :s 0.0081 0.6427 0.2366 0.0857 0.0081 -0.0000 1.0754
3 N :s 0.0007 0.0089 -0.0267 -0.8014 0.2160 -0.0000 -1.9249
4 N :s -0.0053 -0.0731 0.0500 -0.1953 0.1343 0.0000 1.2287
5 N :s -0.0033 -0.1159 0.1970 3.1781 -0.3044 -0.0000 3.4981
6 N :pz -0.0092 -0.3133 0.6959 -0.1484 -0.1768 -0.0000 -0.0564
7 N :pz 0.0050 0.0030 -0.0062 0.1594 0.6295 0.0000 -0.4034
8 N :pz 0.0046 0.0796 -0.0713 -0.7214 -2.9919 -0.0000 2.1537
9 N :pz 0.0022 0.0636 -0.0646 0.1106 1.8164 0.0000 -1.1237
10 N :dxx -0.0006 -0.0002 0.0016 -0.0307 0.0047 0.0786 -0.0739
11 N :dyy -0.0006 -0.0002 0.0016 -0.0307 0.0047 -0.0786 -0.0739
12 N :dzz -0.0009 0.0041 -0.0021 -0.0240 -0.0031 -0.0000 -0.0074
13 N :dxx 0.0006 -0.0069 0.0024 -0.0447 -0.0124 -0.3471 -0.0698
14 N :dyy 0.0006 -0.0069 0.0024 -0.0447 -0.0124 0.3471 -0.0698
15 N :dzz 0.0030 0.0161 -0.0207 -0.0992 0.0961 0.0000 -0.3883
16 N :dxx 0.0002 -0.0004 -0.0107 -0.5879 0.1635 0.3324 -1.3061
17 N :dyy 0.0002 -0.0004 -0.0107 -0.5879 0.1635 -0.3324 -1.3061
18 N :dzz 0.0004 0.0099 -0.0189 -0.5914 0.0002 0.0000 -0.6451
19 N :fxxz -0.0002 -0.0003 0.0001 0.0061 0.0176 -0.0020 -0.0066
20 N :fyyz -0.0002 -0.0003 0.0001 0.0061 0.0176 0.0020 -0.0066
21 N :fzzz -0.0002 -0.0019 0.0013 0.0056 0.0155 0.0000 -0.0041
22 N :fxxz -0.0001 -0.0019 0.0007 0.0746 0.3081 0.0013 -0.1886
23 N :fyyz -0.0001 -0.0019 0.0007 0.0746 0.3081 -0.0013 -0.1886
24 N :fzzz -0.0003 -0.0053 0.0030 0.0771 0.3416 -0.0000 -0.2713
25 N :g500 -0.0001 0.0004 -0.0001 -0.0096 0.0027 0.0330 -0.0252
26 N :g500 -0.0002 0.0008 -0.0003 -0.0193 0.0054 0.0000 -0.0504
27 N :g500 -0.0004 0.0000 0.0007 -0.0164 0.0042 0.0335 -0.0337
28 N :g500 -0.0001 0.0004 -0.0001 -0.0096 0.0027 -0.0330 -0.0252
29 N :g500 -0.0004 0.0000 0.0007 -0.0164 0.0042 -0.0335 -0.0337
Orbital 8 9 10 11 12 13
1 N :s 0.1431 -0.0719 0.0000 0.2154 -0.0000 -0.3388
2 N :s 0.8446 -0.3310 0.0000 0.5358 -0.0000 -0.7720
3 N :s -0.8823 0.4316 -0.0000 -4.1240 0.0000 3.4995
4 N :s 1.8417 -3.0238 0.0000 5.3082 0.0000 -6.3366
5 N :s 1.3238 0.5900 0.0000 2.5832 -0.0000 -1.7721
6 N :pz 0.5076 0.3813 0.0000 -0.0145 -0.0000 0.2846
7 N :pz 1.0721 2.6829 -0.0000 -0.4990 0.0000 -0.5912
8 N :pz -5.1918 -10.6068 0.0000 3.3234 0.0000 3.2589
9 N :pz 1.3069 -0.0549 0.0000 -1.0003 0.0000 -0.7404
10 N :dxx -0.0229 -0.0157 -0.0991 -0.1247 0.1645 0.1096
11 N :dyy -0.0229 -0.0157 0.0991 -0.1247 -0.1645 0.1096
12 N :dzz -0.0839 0.1409 -0.0000 0.0183 -0.0000 0.1988
13 N :dxx -0.1365 0.2387 0.6477 0.0240 -1.1378 0.4665
14 N :dyy -0.1365 0.2387 -0.6477 0.0240 1.1378 0.4665
15 N :dzz 0.1789 -0.6979 -0.0000 -1.4063 0.0000 -0.4007
16 N :dxx -0.3158 -0.3097 -0.1869 -1.3418 0.2233 0.7613
17 N :dyy -0.3158 -0.3097 0.1869 -1.3418 -0.2233 0.7613
18 N :dzz -1.2390 1.4517 -0.0000 -0.3337 -0.0000 1.5402
19 N :fxxz 0.0310 0.0578 0.0255 -0.0160 0.0207 -0.0321
20 N :fyyz 0.0310 0.0578 -0.0255 -0.0160 -0.0207 -0.0321
21 N :fzzz 0.0198 0.0913 -0.0000 0.0161 -0.0000 -0.0059
22 N :fxxz 0.5069 1.2645 -0.2682 -0.3332 -0.1773 -0.3983
23 N :fyyz 0.5069 1.2645 0.2682 -0.3332 0.1773 -0.3983
24 N :fzzz 0.6241 1.1774 -0.0000 -0.5947 -0.0000 -0.6115
25 N :g500 -0.0053 -0.0127 -0.0472 -0.0536 0.0791 0.0278
26 N :g500 -0.0106 -0.0255 -0.0000 -0.1073 0.0000 0.0556
27 N :g500 -0.0257 0.0494 -0.0529 -0.0495 0.0697 0.0967
28 N :g500 -0.0053 -0.0127 0.0472 -0.0536 -0.0791 0.0278
29 N :g500 -0.0257 0.0494 0.0529 -0.0495 -0.0697 0.0967
30 N :g500 -0.0343 0.0714 -0.0000 0.0481 -0.0000 0.0881
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6310 -0.2893 0.0920 0.7559 0.0000 0.2946 -0.7127
2 N :px -0.0093 0.7685 -0.4109 2.2410 -0.0000 0.2125 2.0636
3 N :px -0.0198 -3.3563 1.8381 -9.2015 -0.0000 -0.6790 -9.1145
4 N :px -0.0185 1.1315 -0.2902 0.7749 -0.0000 -0.0281 0.8051
5 N :dxz -0.0062 0.0158 0.1555 0.0336 0.0000 -0.2783 -0.0158
6 N :dxz -0.0200 -0.0385 -0.6670 -0.1850 -0.0000 2.0219 0.2044
7 N :dxz -0.0295 0.0276 0.7927 0.0314 -0.0000 -0.6058 -0.0465
8 N :fxxx 0.0003 0.0212 -0.0087 0.0559 0.0151 -0.0029 0.0760
9 N :fxyy 0.0003 0.0212 -0.0087 0.0559 -0.0453 -0.0029 0.0760
10 N :fxzz 0.0024 0.0196 -0.0083 0.0572 0.0000 -0.0038 0.0816
11 N :fxxx -0.0001 0.3657 -0.1808 1.0444 -0.1389 0.0688 1.3440
12 N :fxyy -0.0001 0.3657 -0.1808 1.0444 0.4168 0.0688 1.3440
13 N :fxzz 0.0055 0.3606 -0.1820 1.0540 -0.0000 -0.0621 1.2334
14 N :g500 -0.0001 0.0062 0.0603 0.0191 0.0009 -0.1296 -0.0084
15 N :g500 -0.0001 0.0062 0.0603 0.0191 -0.0028 -0.1296 -0.0084
16 N :g500 -0.0011 0.0055 0.0654 0.0141 0.0000 -0.1460 -0.0101
Orbital 8 9 10 11
1 N :px 0.1361 0.0000 -1.0535 -3.9311
2 N :px 0.3712 -0.0000 0.3172 0.4714
3 N :px -0.7428 0.0000 0.7551 5.2748
4 N :px -0.0514 -0.0000 0.2360 0.7787
5 N :dxz 0.1558 0.0000 -0.8333 0.5624
6 N :dxz -1.1923 -0.0000 3.4631 -2.1058
7 N :dxz 0.5729 0.0000 -0.3919 0.1830
8 N :fxxx -0.0075 0.0059 -0.0370 0.1613
9 N :fxyy -0.0075 -0.0176 -0.0370 0.1613
10 N :fxzz 0.0667 0.0000 0.2295 0.0149
11 N :fxxx 0.2618 -0.0187 -0.0351 -0.5350
12 N :fxyy 0.2618 0.0560 -0.0351 -0.5350
13 N :fxzz -0.4521 -0.0000 -0.1049 -0.4703
14 N :g500 0.0664 -0.1333 -0.2356 0.2065
15 N :g500 0.0664 0.4000 -0.2356 0.2065
16 N :g500 0.0558 0.0000 -0.4803 0.2183
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6310 -0.2893 0.0920 0.7559 0.0000 0.2946 -0.7127
2 N :py -0.0093 0.7685 -0.4109 2.2410 -0.0000 0.2125 2.0636
3 N :py -0.0198 -3.3563 1.8381 -9.2015 -0.0000 -0.6790 -9.1145
4 N :py -0.0185 1.1315 -0.2902 0.7749 -0.0000 -0.0281 0.8051
5 N :dyz -0.0062 0.0158 0.1555 0.0336 0.0000 -0.2783 -0.0158
6 N :dyz -0.0200 -0.0385 -0.6670 -0.1850 -0.0000 2.0219 0.2044
7 N :dyz -0.0295 0.0276 0.7927 0.0314 -0.0000 -0.6058 -0.0465
8 N :fxxy 0.0003 0.0212 -0.0087 0.0559 -0.0453 -0.0029 0.0760
9 N :fyyy 0.0003 0.0212 -0.0087 0.0559 0.0151 -0.0029 0.0760
10 N :fyzz 0.0024 0.0196 -0.0083 0.0572 0.0000 -0.0038 0.0816
11 N :fxxy -0.0001 0.3657 -0.1808 1.0444 0.4168 0.0688 1.3440
12 N :fyyy -0.0001 0.3657 -0.1808 1.0444 -0.1389 0.0688 1.3440
13 N :fyzz 0.0055 0.3606 -0.1820 1.0540 -0.0000 -0.0621 1.2334
14 N :g500 -0.0001 0.0062 0.0603 0.0191 -0.0028 -0.1296 -0.0084
15 N :g500 -0.0001 0.0062 0.0603 0.0191 0.0009 -0.1296 -0.0084
16 N :g500 -0.0011 0.0055 0.0654 0.0141 0.0000 -0.1460 -0.0101
Orbital 8 9 10 11
1 N :py 0.1361 -0.0000 -1.0535 -3.9311
2 N :py 0.3712 -0.0000 0.3172 0.4714
3 N :py -0.7428 0.0000 0.7551 5.2748
4 N :py -0.0514 -0.0000 0.2360 0.7787
5 N :dyz 0.1558 0.0000 -0.8333 0.5624
6 N :dyz -1.1923 -0.0000 3.4631 -2.1058
7 N :dyz 0.5729 0.0000 -0.3919 0.1830
8 N :fxxy -0.0075 -0.0176 -0.0370 0.1613
9 N :fyyy -0.0075 0.0059 -0.0370 0.1613
10 N :fyzz 0.0667 0.0000 0.2295 0.0149
11 N :fxxy 0.2618 0.0560 -0.0351 -0.5350
12 N :fyyy 0.2618 -0.0187 -0.0351 -0.5350
13 N :fyzz -0.4521 -0.0000 -0.1049 -0.4703
14 N :g500 0.0664 0.4000 -0.2356 0.2065
15 N :g500 0.0664 -0.1333 -0.2356 0.2065
16 N :g500 0.0558 0.0000 -0.4803 0.2183
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1572 -0.1982 -0.3290 0.0457 0.0000 2.2773 1.1290
2 N :dxy -0.6942 1.2953 2.2756 -0.3763 -0.0000 -8.6769 -4.0840
3 N :dxy 0.6648 -0.3738 -0.4465 0.0743 0.0000 0.6514 0.3005
4 N :fxyz -0.0040 0.0509 -0.0413 -0.2157 -0.0000 -0.3805 0.7169
5 N :fxyz 0.0025 -0.5363 0.3546 0.1476 0.0000 0.1141 -0.3298
6 N :g500 0.0661 -0.0945 -0.1582 -0.0369 0.2010 0.8982 0.3807
7 N :g500 0.0661 -0.0945 -0.1582 -0.0369 -0.2010 0.8982 0.3807
8 N :g500 0.0671 -0.1058 -0.1394 0.4154 0.0000 0.8249 0.5408
Orbital 8
1 N :dxy -2.1752
2 N :dxy 13.4288
3 N :dxy -0.6929
4 N :fxyz -0.0524
5 N :fxyz 0.0575
6 N :g500 -1.4990
7 N :g500 -1.4990
8 N :g500 -1.4788
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7089 -0.0025 0.0261 -0.1020 0.0027 -0.0000 -0.1423
2 N :s 0.0066 0.6440 -0.1450 -0.3428 -0.4394 -0.0000 -0.6751
3 N :s 0.0012 0.0063 0.0526 1.2368 -0.6636 0.0000 0.8363
4 N :s -0.0034 0.0323 -2.8370 2.3389 3.0782 -0.0000 8.1112
5 N :s -0.0044 0.0162 -6.2529 -20.5633 12.7516 -0.0000 -2.9563
6 N :pz -0.0084 0.3103 -0.0224 0.2195 0.5680 0.0000 -0.8148
7 N :pz 0.0052 0.0007 -0.4778 0.2083 0.5831 -0.0000 1.4714
8 N :pz 0.0016 -0.0549 4.0481 -0.5351 -5.4054 0.0000 -11.4542
9 N :pz 0.0023 -0.0235 3.7497 5.7311 -4.8051 0.0000 -0.7286
10 N :dxx -0.0005 0.0021 -0.0054 0.0370 -0.0181 0.0799 0.0399
11 N :dyy -0.0005 0.0021 -0.0054 0.0370 -0.0181 -0.0799 0.0399
12 N :dzz -0.0008 0.0014 -0.0221 0.0349 0.0233 -0.0000 0.0737
13 N :dxx 0.0007 -0.0002 -0.0035 0.0769 -0.0469 -0.3626 0.0661
14 N :dyy 0.0007 -0.0002 -0.0035 0.0769 -0.0469 0.3626 0.0661
15 N :dzz 0.0026 -0.0065 0.0019 0.1141 -0.0241 0.0000 0.1030
16 N :dxx 0.0005 0.0061 -0.0171 1.3646 -0.6230 0.5480 1.0729
17 N :dyy 0.0005 0.0061 -0.0171 1.3646 -0.6230 -0.5480 1.0729
18 N :dzz 0.0007 0.0048 -1.0625 1.1674 1.1260 -0.0000 3.4565
19 N :fxxz -0.0002 0.0004 -0.0084 0.0049 0.0103 0.0038 0.0300
20 N :fyyz -0.0002 0.0004 -0.0084 0.0049 0.0103 -0.0038 0.0300
22 N :fxxz 0.0001 0.0037 -0.2375 0.0673 0.3069 -0.0210 0.6946
23 N :fyyz 0.0001 0.0037 -0.2375 0.0673 0.3069 0.0210 0.6946
24 N :fzzz 0.0001 0.0031 -0.1143 0.0845 0.1206 -0.0000 0.4029
25 N :g500 -0.0001 0.0003 0.0013 0.0132 -0.0087 0.0320 0.0073
26 N :g500 -0.0002 0.0007 0.0025 0.0264 -0.0175 -0.0000 0.0146
27 N :g500 -0.0004 0.0009 -0.0074 0.0212 0.0005 0.0359 0.0334
28 N :g500 -0.0001 0.0003 0.0013 0.0132 -0.0087 -0.0320 0.0073
29 N :g500 -0.0004 0.0009 -0.0074 0.0212 0.0005 -0.0359 0.0334
30 N :g500 -0.0003 0.0006 -0.0212 0.0108 0.0247 -0.0000 0.0609
Orbital 8 9 10 11 12
1 N :s 0.1903 -0.0800 0.0000 0.3866 -0.0900
2 N :s 1.2600 -0.3001 0.0000 0.8472 -0.2863
3 N :s -2.9342 -1.1195 0.0000 -6.9539 0.7286
4 N :s 5.9644 18.6085 -0.0000 10.6014 -4.2084
5 N :s 21.7944 7.8355 -0.0000 15.7047 2.4495
6 N :pz -0.4000 0.8242 -0.0000 0.0246 -0.0573
7 N :pz 0.4838 4.4661 -0.0000 -0.8034 -2.5197
8 N :pz -6.7526 -31.1173 0.0000 0.3527 10.0180
9 N :pz -6.0181 -3.7989 0.0000 -3.4622 -0.5919
10 N :dxx -0.0727 0.0077 -0.1363 -0.1739 0.0163
11 N :dyy -0.0727 0.0077 0.1363 -0.1739 0.0163
12 N :dzz -0.0322 0.1010 -0.0000 -0.1629 0.0625
13 N :dxx -0.1929 -0.0741 1.0500 -0.4888 0.1722
14 N :dyy -0.1929 -0.0741 -1.0500 -0.4888 0.1722
15 N :dzz -0.2343 0.0290 0.0000 -0.6267 -0.1585
16 N :dxx -2.2996 0.0900 -0.4723 -2.7674 -0.5317
17 N :dyy -2.2996 0.0900 0.4723 -2.7674 -0.5317
18 N :dzz 0.2632 5.1805 0.0000 -1.6629 -0.9415
19 N :fxxz 0.0072 0.0873 -0.0180 -0.0164 -0.0725
20 N :fyyz 0.0072 0.0873 0.0180 -0.0164 -0.0725
22 N :fxxz 0.3000 2.0420 0.2158 -0.2384 -0.5035
23 N :fyyz 0.3000 2.0420 -0.2158 -0.2384 -0.5035
24 N :fzzz 0.0690 1.2364 -0.0000 -0.3636 -1.0980
25 N :g500 -0.0311 -0.0142 -0.0624 -0.0657 0.0001
26 N :g500 -0.0622 -0.0285 0.0000 -0.1314 0.0003
27 N :g500 -0.0334 0.0300 -0.0798 -0.1075 0.0298
28 N :g500 -0.0311 -0.0142 0.0624 -0.0657 0.0001
29 N :g500 -0.0334 0.0300 0.0798 -0.1075 0.0298
30 N :g500 0.0116 0.1326 0.0000 -0.0542 0.0197
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6266 0.4865 0.5566 0.5138 0.0000 0.3888 0.6016
2 N :px 0.1207 -0.9001 0.6512 3.4337 -0.0000 -0.7017 -3.1942
3 N :px -0.5239 3.8005 -1.8263 -14.7518 -0.0000 1.4409 14.6859
4 N :px 0.6218 -2.3264 1.7134 0.6557 0.0000 -1.3902 -0.6861
5 N :dxz 0.0008 0.0198 -0.0987 0.0618 0.0000 0.1263 -0.0628
6 N :dxz 0.0246 -0.0824 0.4195 -0.3064 -0.0000 -0.9581 0.4664
7 N :dxz -0.0173 0.2673 -2.3226 2.1832 0.0000 2.4233 -1.9660
8 N :fxxx 0.0039 -0.0230 0.0213 0.0730 0.0163 -0.0366 -0.0885
9 N :fxyy 0.0039 -0.0230 0.0213 0.0730 -0.0490 -0.0366 -0.0885
10 N :fxzz 0.0021 -0.0201 0.0045 0.0766 0.0000 -0.0055 -0.1099
11 N :fxxx 0.0597 -0.4025 0.2912 1.5080 -0.1693 -0.3776 -1.8404
12 N :fxyy 0.0597 -0.4025 0.2912 1.5080 0.5080 -0.3776 -1.8404
13 N :fxzz 0.0650 -0.4581 0.6135 1.2783 0.0000 -1.3627 -1.1164
14 N :g500 -0.0011 0.0086 -0.0387 0.0202 -0.0011 0.0675 -0.0280
15 N :g500 -0.0011 0.0086 -0.0387 0.0202 0.0032 0.0675 -0.0280
16 N :g500 -0.0016 0.0115 -0.0718 0.0598 0.0000 0.1517 -0.0819
Orbital 8 9 10
1 N :px 0.0048 1.7364 0.0000
2 N :px 0.0597 -0.2976 0.0000
3 N :px -2.1221 -0.4876 -0.0000
4 N :px -0.5273 0.2022 0.0000
5 N :dxz 0.2122 -0.6646 0.0000
6 N :dxz 0.2660 2.2910 -0.0000
7 N :dxz 1.8691 -1.5938 0.0000
8 N :fxxx -0.0135 -0.0075 0.0158
9 N :fxyy -0.0135 -0.0075 -0.0473
10 N :fxzz 0.0463 -0.1301 0.0000
11 N :fxxx 0.1288 0.0740 0.0204
12 N :fxyy 0.1288 0.0740 -0.0612
13 N :fxzz -1.1567 0.9682 0.0000
14 N :g500 0.1224 -0.1434 -0.1610
15 N :g500 0.1224 -0.1434 0.4830
16 N :g500 0.1516 -0.6232 0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6266 0.4865 0.5566 0.5138 0.0000 0.3888 0.6016
2 N :py 0.1207 -0.9001 0.6512 3.4337 0.0000 -0.7017 -3.1942
3 N :py -0.5239 3.8005 -1.8263 -14.7518 -0.0000 1.4409 14.6859
4 N :py 0.6218 -2.3264 1.7134 0.6557 0.0000 -1.3902 -0.6861
5 N :dyz 0.0008 0.0198 -0.0987 0.0618 0.0000 0.1263 -0.0628
6 N :dyz 0.0246 -0.0824 0.4195 -0.3064 -0.0000 -0.9581 0.4664
7 N :dyz -0.0173 0.2673 -2.3226 2.1832 0.0000 2.4233 -1.9660
8 N :fxxy 0.0039 -0.0230 0.0213 0.0730 -0.0490 -0.0366 -0.0885
9 N :fyyy 0.0039 -0.0230 0.0213 0.0730 0.0163 -0.0366 -0.0885
10 N :fyzz 0.0021 -0.0201 0.0045 0.0766 0.0000 -0.0055 -0.1099
11 N :fxxy 0.0597 -0.4025 0.2912 1.5080 0.5080 -0.3776 -1.8404
12 N :fyyy 0.0597 -0.4025 0.2912 1.5080 -0.1693 -0.3776 -1.8404
13 N :fyzz 0.0650 -0.4581 0.6135 1.2783 0.0000 -1.3627 -1.1164
14 N :g500 -0.0011 0.0086 -0.0387 0.0202 0.0032 0.0675 -0.0280
15 N :g500 -0.0011 0.0086 -0.0387 0.0202 -0.0011 0.0675 -0.0280
16 N :g500 -0.0016 0.0115 -0.0718 0.0598 0.0000 0.1517 -0.0819
Orbital 8 9 10
1 N :py 0.0048 1.7364 0.0000
2 N :py 0.0597 -0.2976 -0.0000
3 N :py -2.1221 -0.4876 -0.0000
4 N :py -0.5273 0.2022 -0.0000
5 N :dyz 0.2122 -0.6646 0.0000
6 N :dyz 0.2660 2.2910 -0.0000
7 N :dyz 1.8691 -1.5938 0.0000
8 N :fxxy -0.0135 -0.0075 -0.0473
9 N :fyyy -0.0135 -0.0075 0.0158
10 N :fyzz 0.0463 -0.1301 0.0000
11 N :fxxy 0.1288 0.0740 -0.0612
12 N :fyyy 0.1288 0.0740 0.0204
13 N :fyzz -1.1567 0.9682 -0.0000
14 N :g500 0.1224 -0.1434 0.4830
15 N :g500 0.1224 -0.1434 -0.1610
16 N :g500 0.1516 -0.6232 0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1597 -0.2726 0.0563 0.0000 1.2453 -0.5104 0.5480
2 N :dxy -0.7253 2.1000 -0.6146 -0.0000 -4.1758 1.0684 0.3326
3 N :dxy 1.0961 -0.9447 -0.3539 0.0000 0.7545 0.0335 0.0172
4 N :fxyz 0.0077 -0.0360 -0.0918 -0.0000 0.2711 0.8008 0.2024
5 N :fxyz -0.0420 0.4315 1.1829 0.0000 -0.6688 -0.5594 0.3727
6 N :g500 0.0641 -0.1248 0.0243 0.2074 0.3462 -0.0761 -0.0514
7 N :g500 0.0641 -0.1248 0.0243 -0.2074 0.3462 -0.0761 -0.0514
8 N :g500 0.0718 -0.1596 0.0165 0.0000 0.9198 -0.1185 -0.5613
Orbital 8
1 N :dxy -3.4908
2 N :dxy 18.1493
3 N :dxy -1.2122
4 N :fxyz 0.0326
5 N :fxyz -0.3482
6 N :g500 -1.9623
7 N :g500 -1.9623
8 N :g500 -1.7420
Total CPU time used in SIRIUS : 0.59 seconds
Total wall time used in SIRIUS : 0.27 seconds
Date and time (Linux) : Sat Jan 25 09:21:21 2020
Host name : nazare021.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 -15.7058
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7034
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 : -109.3868918783408333
Iter. 1: Coupled cluster CC2 energy : -109.3864581393160194
Iter. 2: Coupled cluster CC2 energy : -109.3947043959518624
Iter. 3: Coupled cluster CC2 energy : -109.3962842132404774
Iter. 4: Coupled cluster CC2 energy : -109.3961971270731510
Iter. 5: Coupled cluster CC2 energy : -109.3961943096915803
Iter. 6: Coupled cluster CC2 energy : -109.3961973822997322
Iter. 7: Coupled cluster CC2 energy : -109.3961974222100366
Iter. 8: Coupled cluster CC2 energy : -109.3961973691138923
Iter. 9: Coupled cluster CC2 energy : -109.3961973326430694
Iter. 10: Coupled cluster CC2 energy : -109.3961973372717580
CC2 energy converged to within 0.10D-07 is -109.396197337272
Final 2-norm of the CC vector function: 2.42381515D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9670813572
Total MP2 energy: -109.3868918783
Total CC2 energy: -109.3961973373
+--------------------------------------------+
! 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 0.5722175726 15.5708322210
2 0.6753665158 18.3776577431
3 0.6823358251 18.5673022958
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.823979764625022
@@ 1 2 -108.720830821502688
@@ 1 3 -108.713861512217875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1448 %
Double Excitation Contribution : 5.8552 %
||T1||/||T2|| : 4.0099
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 | | 0.956252 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.105342 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.105342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194057
Printed all double excitations greater than 0.048395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5572 %
Double Excitation Contribution : 4.4428 %
||T1||/||T2|| : 4.6377
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 | | 0.789392 |
| 2 2 | 1 1 | 55 | | -0.377450 |
| 3 3 | 1 1 | 70 | | -0.377450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.047926 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.079247 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.079247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195507
Printed all double excitations greater than 0.042156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9493 %
Double Excitation Contribution : 3.0507 %
||T1||/||T2|| : 5.6373
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 | | 0.692880 |
| 3 3 | 1 1 | 70 | | -0.692880 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 55 55 | 1540 | -0.040927 |
| 3 3 3 3 | 1 1 1 1 | 70 70 | 2485 | 0.040927 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.050344 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.050344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196926
Printed all double excitations greater than 0.034933
--------------------------
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 0.5381020298 14.6425010781
2 0.6589966685 17.9322115389
3 0.6670849276 18.1523042650
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.858095307431611
@@ 1 2 -108.737200668799531
@@ 1 3 -108.729112409693911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1732 %
Double Excitation Contribution (+/-): 0.6432 % / 1.1836 %
||T1||/||T2|| : 7.3309
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 | | 0.967357 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.037085 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.037085 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.049576 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.049576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198165
Printed all double excitations greater than 0.027032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8638 %
Double Excitation Contribution (+/-): 0.4398 % / 0.6965 %
||T1||/||T2|| : 9.3279
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 | | 0.506252 |
| 2 2 | 1 1 | 55 | | 0.534153 |
| 3 3 | 1 1 | 70 | | 0.534153 |
| 5 5 | 1 1 | 85 | | 0.351076 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.021913 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.021632 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.021632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5656 %
Double Excitation Contribution (+/-): 0.4822 % / 0.9523 %
||T1||/||T2|| : 8.2894
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 | | 0.778475 |
| 2 2 | 1 1 | 55 | | -0.407129 |
| 3 3 | 1 1 | 70 | | -0.407129 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 1 1 | 66 32 | (+) 8505 | -0.030117 |
| 7 1 5 3 | 1 2 1 1 | 66 40 | (+) 11834 | -0.030117 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.037579 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.037579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198560
Printed all double excitations greater than 0.023954
*******************************************************************************
--------------------------
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 0.5017118372 13.6522735641
2 0.6135695542 16.6960768802
3 0.6323948821 17.2083401080
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.894485500094760
@@ 2 2 -108.782627783022804
@@ 2 3 -108.763802455216677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4240 %
Double Excitation Contribution : 8.5760 %
||T1||/||T2|| : 3.2650
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 | | 0.935448 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.129756 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.064886 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.162023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.191232
Printed all double excitations greater than 0.058570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6877 %
Double Excitation Contribution : 3.3123 %
||T1||/||T2|| : 5.4029
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 | | 0.951344 |
| 2 1 | 1 2 | 16 | | 0.209053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.068358 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.049777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5002 %
Double Excitation Contribution : 5.4998 %
||T1||/||T2|| : 4.1452
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 | | 0.221933 |
| 2 1 | 1 2 | 16 | | -0.938903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.055707 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.096400 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.097489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194422
Printed all double excitations greater than 0.046903
*******************************************************************************
--------------------------
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 0.4110611850 11.1855438401
2 0.5928344627 16.1318463383
3 0.6304874081 17.1564351012
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.985136152226573
@@ 2 2 -108.803362874539332
@@ 2 3 -108.765709929177490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2121 %
Double Excitation Contribution (+/-): 0.4602 % / 1.3276 %
||T1||/||T2|| : 7.4117
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 | | 0.963650 |
| 6 5 | 2 1 | 67 | | 0.206615 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.042547 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.057541 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.042750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9041 %
Double Excitation Contribution (+/-): 0.3642 % / 0.7317 %
||T1||/||T2|| : 9.5000
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 | | 0.897719 |
| 2 1 | 1 2 | 16 | | 0.382958 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022827 |
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.024805 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.021539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1004 %
Double Excitation Contribution (+/-): 0.5633 % / 1.3363 %
||T1||/||T2|| : 7.1863
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 | | 0.379916 |
| 2 1 | 1 2 | 16 | | -0.905932 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.030906 |
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.034899 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.046321 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.045312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027565
*******************************************************************************
--------------------------
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 0.5017118372 13.6522735641
2 0.6135695542 16.6960768802
3 0.6323948821 17.2083401080
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.894485500094760
@@ 3 2 -108.782627783022832
@@ 3 3 -108.763802455217018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4240 %
Double Excitation Contribution : 8.5760 %
||T1||/||T2|| : 3.2650
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 | | 0.935448 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.162023 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.064886 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.129756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.191232
Printed all double excitations greater than 0.058570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6877 %
Double Excitation Contribution : 3.3123 %
||T1||/||T2|| : 5.4029
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 | | 0.951344 |
| 3 1 | 1 2 | 16 | | 0.209053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.049777 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.068358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5002 %
Double Excitation Contribution : 5.4998 %
||T1||/||T2|| : 4.1452
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 | | 0.221933 |
| 3 1 | 1 2 | 16 | | -0.938903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.055707 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.097489 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.096400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194422
Printed all double excitations greater than 0.046903
*******************************************************************************
--------------------------
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 0.4110611850 11.1855438401
2 0.5928344627 16.1318463383
3 0.6304874081 17.1564351012
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.985136152226559
@@ 3 2 -108.803362874539403
@@ 3 3 -108.765709929177788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2121 %
Double Excitation Contribution (+/-): 0.4602 % / 1.3276 %
||T1||/||T2|| : 7.4117
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 | | 0.963650 |
| 7 5 | 2 1 | 67 | | 0.206615 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.042750 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.057541 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.042547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9041 %
Double Excitation Contribution (+/-): 0.3642 % / 0.7317 %
||T1||/||T2|| : 9.5000
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 | | 0.897719 |
| 3 1 | 1 2 | 16 | | 0.382958 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022827 |
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.024805 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.021539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198901
Printed all double excitations greater than 0.020937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1004 %
Double Excitation Contribution (+/-): 0.5633 % / 1.3363 %
||T1||/||T2|| : 7.1863
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 | | 0.379916 |
| 3 1 | 1 2 | 16 | | -0.905932 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.030906 |
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.034899 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.045312 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.046321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027565
*******************************************************************************
--------------------------
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. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6823360495 18.5673084040
2 0.6875845773 18.7101281091
3 0.9642919419 26.2397185227
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.713861287743867
@@ 4 2 -108.708612759994296
@@ 4 3 -108.431905395332919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4592 %
Double Excitation Contribution : 3.5408 %
||T1||/||T2|| : 5.2194
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 | | 0.691126 |
| 3 2 | 1 1 | 17 | | 0.691126 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.041508 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040144 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040144 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.041508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196427
Printed all double excitations greater than 0.037634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7016 %
Double Excitation Contribution : 3.2984 %
||T1||/||T2|| : 5.4146
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 | | 0.692044 |
| 3 2 | 1 1 | 17 | | -0.692044 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.037100 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.037100 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.037100 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.037100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196674
Printed all double excitations greater than 0.036323
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5709 %
Double Excitation Contribution : 5.4291 %
||T1||/||T2|| : 4.1736
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 | | 0.971478 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.057968 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.094403 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.094403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194495
Printed all double excitations greater than 0.046601
*******************************************************************************
--------------------------
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. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6758064914 18.3896300893
2 0.6879920126 18.7212149873
3 0.9596849410 26.1143556488
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.720390845864529
@@ 4 2 -108.708205324706768
@@ 4 3 -108.436512396318548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0305 %
Double Excitation Contribution (+/-): 0.2277 % / 0.7418 %
||T1||/||T2|| : 10.1068
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 | | 0.699533 |
| 3 2 | 1 1 | 17 | | 0.699533 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.003952 |
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004024 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | 0.003952 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.004024 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006152 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004884 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006763 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.004071 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004684 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010548 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.004459 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008235 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004884 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006763 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.004071 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006152 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004714 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.008284 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.009454 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.008284 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004714 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006231 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010456 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004684 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010548 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008235 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.004459 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006231 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.010456 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | -0.004798 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004466 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005015 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006507 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004217 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016916 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.004607 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.007874 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016225 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010228 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008418 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.007853 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.011644 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009255 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010051 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007013 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.008178 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.008135 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.011194 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.007376 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004509 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.004068 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.004798 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004466 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005015 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006507 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004217 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016225 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008418 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.007853 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.011644 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009255 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010051 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016916 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.004607 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007874 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007013 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.008178 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008135 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011194 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.007376 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004509 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.004068 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010228 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005874 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008869 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.004711 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005874 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008869 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.004711 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.009844 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.010126 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.005831 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.017064 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005277 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005636 |
| 7 5 2 1 | 9 6 1 2 | 25 34 | (-) 21371 | 0.003984 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004236 |
| 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | 0.005501 |
| 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | -0.005385 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005054 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.007900 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | (-) 21396 | -0.003975 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.014103 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004697 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | -0.004645 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.007900 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | (-) 23252 | -0.003975 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.014103 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004697 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004645 |
| 7 6 2 2 | 1 11 1 1 | 17 67 | (-) 23211 | 0.003984 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004236 |
| 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | 0.005501 |
| 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | -0.005385 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.009844 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.005831 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.010126 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.017064 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005277 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005636 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | -0.005054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.003938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9168 %
Double Excitation Contribution (+/-): 0.2376 % / 0.8455 %
||T1||/||T2|| : 9.5563
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 | | 0.699973 |
| 3 2 | 1 1 | 17 | | -0.699973 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006518 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006238 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006238 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.004781 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010699 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.004498 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.008429 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006238 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006238 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | 0.004764 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.009685 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005713 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.004764 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005713 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.004764 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.004895 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006641 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.004895 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004764 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006290 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010585 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004781 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010699 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008429 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.004498 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006290 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010585 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | 0.004853 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.004517 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005074 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006570 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004250 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019468 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.004656 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.008068 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.018079 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011460 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.008142 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.008007 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.011833 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009333 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010166 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007074 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.008256 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.008233 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.011331 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.007444 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004548 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.004853 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004517 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005074 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006570 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004250 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018079 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008142 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.008007 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.011833 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009333 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010166 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019468 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.004656 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008068 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007074 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.008256 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008233 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011331 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.007444 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004548 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011460 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005918 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008998 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.004757 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.005918 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.008998 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.004757 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.011967 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.011349 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008868 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019101 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.005882 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.006434 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | -0.004296 |
| 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | -0.005529 |
| 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | 0.005424 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005782 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.007993 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.014230 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.004717 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | 0.004622 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.007993 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.014230 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004717 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004622 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004296 |
| 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | 0.005529 |
| 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | -0.005424 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.011967 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.008868 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.011349 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.019101 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005882 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006434 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | -0.005782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.004163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2599 %
Double Excitation Contribution (+/-): 0.5387 % / 1.2015 %
||T1||/||T2|| : 7.5144
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 | | 0.988460 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.035961 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.035961 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.047308 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.047308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026383
*******************************************************************************
--------------------------
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 0.3617849515 9.8446693159
2 0.5376949110 14.6314228118
3 0.5833055277 15.8725508266
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.034412385800877
@@ 5 2 -108.858502426240335
@@ 5 3 -108.812891809550308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6304 %
Double Excitation Contribution : 2.3696 %
||T1||/||T2|| : 6.4188
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 | | -0.684847 |
| 7 3 | 1 1 | 73 | | 0.684847 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.032019 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.030968 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.032019 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.030968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0269 %
Double Excitation Contribution : 2.9731 %
||T1||/||T2|| : 5.7127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.256728 |
| 6 2 | 1 1 | 57 | | 0.643801 |
| 7 3 | 1 1 | 73 | | 0.643801 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 2 2 2 | 56 29 | 3276 | 0.010049 |
| 5 1 1 1 | 25 3 2 2 | 53 30 | 3388 | 0.010308 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | 3416 | -0.011025 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | 3431 | -0.011025 |
| 1 1 5 1 | 24 3 1 2 | 112 30 | 3447 | -0.007410 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.007770 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.032084 |
| 5 2 1 2 | 6 2 1 1 | 6 56 | 6331 | -0.014298 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | 6343 | -0.025620 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | 6346 | -0.011210 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.013844 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | 6359 | -0.020817 |
| 5 2 1 2 | 1 3 1 1 | 1 57 | 6441 | -0.015900 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | 6454 | 0.019620 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | 6456 | -0.013286 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.009936 |
| 5 2 1 2 | 2 3 2 1 | 30 57 | 6470 | -0.007364 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | 6566 | 0.007639 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | 6273 | 0.008943 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | 6385 | 0.009779 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.021394 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.008743 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.020642 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | -0.011454 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | 6416 | -0.009191 |
| 1 2 5 2 | 26 2 1 1 | 114 56 | 6439 | 0.024716 |
| 1 2 5 2 | 23 3 1 1 | 111 57 | 6551 | 0.009716 |
| 1 2 5 2 | 25 3 1 1 | 113 57 | 6553 | -0.008101 |
| 1 2 5 2 | 20 4 1 1 | 108 58 | 6663 | 0.007659 |
| 1 2 5 2 | 22 4 1 1 | 110 58 | 6665 | -0.009085 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | 8065 | 0.008943 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.020642 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | -0.011454 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | 8177 | 0.009779 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.021394 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.008743 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | 8208 | -0.009191 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | 8120 | -0.025620 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | 8231 | 0.019620 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | 8233 | -0.013286 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | 8343 | 0.007639 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | 8123 | -0.011210 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.007770 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.032084 |
| 7 3 3 3 | 16 2 1 1 | 88 71 | 8138 | -0.014298 |
| 7 3 3 3 | 9 3 1 1 | 81 72 | 8246 | 0.024716 |
| 7 3 3 3 | 11 3 1 1 | 83 72 | 8248 | -0.015900 |
| 7 3 3 3 | 6 4 1 1 | 78 73 | 8358 | 0.009716 |
| 7 3 3 3 | 8 4 1 1 | 80 73 | 8360 | -0.008101 |
| 7 3 3 3 | 3 5 1 1 | 75 74 | 8470 | 0.007659 |
| 7 3 3 3 | 5 5 1 1 | 77 74 | 8472 | -0.009085 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.013844 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | 8151 | -0.020817 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.009936 |
| 1 3 5 3 | 9 3 1 1 | 97 72 | 8262 | -0.007364 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | 9911 | -0.013232 |
| 5 5 1 5 | 22 3 1 1 | 22 87 | 9912 | 0.007617 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | 9913 | 0.009417 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | 9926 | -0.013232 |
| 5 5 1 5 | 9 3 2 1 | 37 87 | 9927 | 0.007617 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | 9928 | 0.009417 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | 9942 | 0.008052 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.018455 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | 12881 | -0.007002 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | 12897 | 0.008445 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | 12900 | 0.008717 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | 12913 | 0.008597 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | 12938 | 0.008597 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.029367 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.033113 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | 12947 | 0.010044 |
| 5 1 2 2 | 18 2 1 1 | 50 32 | 15503 | -0.007058 |
| 5 1 2 2 | 16 4 1 1 | 48 34 | 15667 | 0.007664 |
| 5 1 2 2 | 14 5 1 1 | 46 35 | 15748 | -0.012114 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | 15692 | 0.007664 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | 15773 | -0.007035 |
| 6 4 1 3 | 5 3 2 1 | 21 60 | 17798 | -0.012114 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | 17773 | -0.007035 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | 18454 | -0.010168 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | 18535 | 0.007800 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | 19604 | -0.007002 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | 19620 | 0.008445 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | 19623 | 0.008717 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | 19634 | 0.008597 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.029367 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | 19644 | -0.008597 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.033113 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | 19670 | 0.010044 |
| 5 4 3 2 | 10 2 1 1 | 50 32 | 22226 | -0.012114 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | 22236 | 0.007035 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | 23036 | 0.007664 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | 23117 | 0.007035 |
| 8 1 2 3 | 8 4 1 1 | 40 42 | 23046 | -0.007664 |
| 8 1 2 3 | 6 5 1 1 | 38 43 | 23127 | -0.012114 |
| 5 1 3 3 | 2 2 1 1 | 42 40 | 22882 | -0.007058 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | 25177 | -0.010168 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | 25258 | 0.007800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.197004
Printed all double excitations greater than 0.006897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0488 %
Double Excitation Contribution : 5.9512 %
||T1||/||T2|| : 3.9754
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 | | 0.959237 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056884 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.049168 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.102756 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.102756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.193958
Printed all double excitations greater than 0.048790
*******************************************************************************
--------------------------
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 0.2618768004 7.1260302317
2 0.3028796294 8.2417739651
3 0.5662047885 15.4072160408
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.134320536859079
@@ 5 2 -109.093317707867811
@@ 5 3 -108.829992548793484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4791 %
Double Excitation Contribution (+/-): 0.1675 % / 0.3534 %
||T1||/||T2|| : 13.8196
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 | | 0.679095 |
| 7 3 | 1 1 | 73 | | 0.679095 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003058 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003167 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003058 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003167 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003976 |
| 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | -0.003020 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003461 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003976 |
| 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | -0.003020 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003461 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011021 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.004102 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007224 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009077 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.004378 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006593 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.002912 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003631 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003041 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004330 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003041 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004330 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003391 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009077 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009408 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.004378 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004898 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006593 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006749 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005631 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003738 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003337 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003128 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005605 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011021 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.004102 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007224 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.002912 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003631 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003200 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003000 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003200 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003000 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.002943 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003087 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003586 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003700 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004954 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003171 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004954 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003171 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007820 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003909 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004057 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007820 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003909 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004057 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004065 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.004592 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005038 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003529 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004227 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.007619 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007728 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005648 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.002967 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007728 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005648 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006423 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003804 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003382 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003166 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.002943 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003087 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003586 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003700 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007820 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003909 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003171 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004954 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003171 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004057 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007820 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003909 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004057 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004065 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004954 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007728 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005648 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005038 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003529 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006423 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.002967 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003804 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003382 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004227 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007619 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007728 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005648 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.004592 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003166 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003041 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003041 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003391 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009408 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004898 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005605 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006749 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005631 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003738 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003337 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.002887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4472 %
Double Excitation Contribution (+/-): 0.1334 % / 0.4194 %
||T1||/||T2|| : 13.4127
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 | | 0.683840 |
| 7 3 | 1 1 | 73 | | -0.683840 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003085 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003085 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004269 |
| 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | -0.002983 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003428 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004269 |
| 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | 0.002983 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003428 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011339 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.004268 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007359 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.003417 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011254 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005361 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006533 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003746 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008049 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006512 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003456 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004364 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003880 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003340 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003853 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003120 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004020 |
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003018 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003120 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004020 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008314 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.003417 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.005662 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011254 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006843 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005361 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008049 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003222 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006512 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004364 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003880 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003340 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003853 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006533 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011339 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.004268 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007359 |
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003018 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003746 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003456 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.002995 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003156 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003613 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003758 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004647 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003103 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007786 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004001 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004050 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003747 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004229 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003013 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005253 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005239 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003547 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004424 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004398 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.008293 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.002989 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003078 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007416 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005526 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003154 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003148 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.002995 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003156 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003613 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003758 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003747 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004647 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003103 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007786 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004001 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004050 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004229 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003013 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003154 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005239 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003547 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004424 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003078 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004398 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.008293 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.002989 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.007416 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005526 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005253 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003148 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004211 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003803 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.004028 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003877 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003921 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003054 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004211 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003803 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.008314 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005662 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006843 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.004028 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003222 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003877 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003921 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.002974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1106 %
Double Excitation Contribution (+/-): 0.6506 % / 1.2389 %
||T1||/||T2|| : 7.2060
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 | | 0.968123 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.049584 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.049584 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035947 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027491
*******************************************************************************
--------------------------
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. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3176192818 8.6428603105
2 0.6528251923 17.7642771298
3 0.7585993491 20.6425383489
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.078578055437433
@@ 6 2 -108.743372144965150
@@ 6 3 -108.637597988203126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9924 %
Double Excitation Contribution : 5.0076 %
||T1||/||T2|| : 4.3554
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 | | 0.953680 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.053823 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.114138 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.092386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194928
Printed all double excitations greater than 0.044755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3812 %
Double Excitation Contribution : 3.6188 %
||T1||/||T2|| : 5.1608
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 | | 0.970714 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.044921 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.039025 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.052611 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.051900 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.046568 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.058977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0152 %
Double Excitation Contribution : 6.9848 %
||T1||/||T2|| : 3.6492
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 | | 0.930740 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.098989 |
| 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | 0.100737 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.070945 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.062284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.192889
Printed all double excitations greater than 0.052858
*******************************************************************************
--------------------------
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. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2740822532 7.4581574972
2 0.6400410313 17.4164024126
3 0.7507584158 20.4291757019
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.122115084061903
@@ 6 2 -108.756156305980397
@@ 6 3 -108.645438921445958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7205 %
Double Excitation Contribution (+/-): 0.3828 % / 0.8967 %
||T1||/||T2|| : 8.7837
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 | | 0.969122 |
| 6 1 | 2 2 | 18 | | 0.205868 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033782 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044895 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.033644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8676 %
Double Excitation Contribution (+/-): 0.3366 % / 0.7957 %
||T1||/||T2|| : 9.3440
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 | | 0.965597 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.025462 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.022608 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.028636 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.024093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4304 %
Double Excitation Contribution (+/-): 0.4566 % / 1.1130 %
||T1||/||T2|| : 7.9190
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 | | -0.460556 |
| 6 1 | 2 2 | 18 | | 0.843026 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 11 1 1 | 3 41 | (+) 4603 | 0.029633 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.033250 |
| 5 1 1 2 | 6 22 2 1 | 34 52 | (-) 5899 | 0.034126 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | -0.026862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025057
*******************************************************************************
--------------------------
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. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3176192818 8.6428603105
2 0.6528251923 17.7642771298
3 0.7585993491 20.6425383489
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.078578055437418
@@ 7 2 -108.743372144965178
@@ 7 3 -108.637597988203112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9924 %
Double Excitation Contribution : 5.0076 %
||T1||/||T2|| : 4.3554
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 | | 0.953680 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.053823 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.092386 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.114138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194928
Printed all double excitations greater than 0.044755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3812 %
Double Excitation Contribution : 3.6188 %
||T1||/||T2|| : 5.1608
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 | | 0.970714 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.044921 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.039025 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.046568 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.052611 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.058977 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.051900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0152 %
Double Excitation Contribution : 6.9848 %
||T1||/||T2|| : 3.6492
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 | | 0.930740 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | 0.100737 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.098989 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.062284 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.070945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.192889
Printed all double excitations greater than 0.052858
*******************************************************************************
--------------------------
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. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2740822532 7.4581574972
2 0.6400410313 17.4164024126
3 0.7507584158 20.4291757019
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.122115084061903
@@ 7 2 -108.756156305980412
@@ 7 3 -108.645438921446001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7205 %
Double Excitation Contribution (+/-): 0.3828 % / 0.8967 %
||T1||/||T2|| : 8.7837
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 | | 0.969122 |
| 7 1 | 2 2 | 18 | | 0.205868 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.033644 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044895 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8676 %
Double Excitation Contribution (+/-): 0.3366 % / 0.7957 %
||T1||/||T2|| : 9.3440
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 | | 0.965597 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.022608 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.024093 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.025462 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.028636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4304 %
Double Excitation Contribution (+/-): 0.4566 % / 1.1130 %
||T1||/||T2|| : 7.9190
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 | | -0.460556 |
| 7 1 | 2 2 | 18 | | 0.843026 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 3 1 1 | 3 41 | (-) 4603 | 0.034126 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | (+) 5899 | 0.029633 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.033250 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | -0.026862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025057
*******************************************************************************
--------------------------
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 0.3402786986 9.2594544051
2 0.3617849748 9.8446699518
3 0.8218189797 22.3628320066
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.055918638708292
@@ 8 2 -109.034412362430800
@@ 8 3 -108.574378357608893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9934 %
Double Excitation Contribution : 2.0066 %
||T1||/||T2|| : 6.9883
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 | | 0.683183 |
| 7 2 | 1 1 | 17 | | -0.683179 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | 125 | 0.005707 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | -0.006110 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | 140 | -0.005706 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | 0.006111 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008781 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008781 |
| 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | 0.005952 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006831 |
| 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | -0.005952 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006831 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007724 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.016035 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.015304 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012649 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008144 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008830 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008142 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006932 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007989 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011812 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019914 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013151 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008144 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010153 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008000 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006154 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009215 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.005771 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007955 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.016036 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.015304 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012649 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008144 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008830 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008000 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006154 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008141 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006932 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007989 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009216 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.005770 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007955 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007725 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011810 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019913 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013150 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008144 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010152 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006123 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006450 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007502 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007720 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016557 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008179 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006454 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010424 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.006454 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.008370 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.016557 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008179 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.008370 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008841 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.006386 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.005827 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010424 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.008853 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.008852 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.016159 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.016158 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011460 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011459 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006509 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006123 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006451 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007501 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007719 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010423 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.006454 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010423 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006454 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.016557 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008179 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.008370 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016557 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008180 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.008370 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008839 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.006387 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.005826 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.016159 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.008852 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.008852 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.016159 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011459 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011459 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006510 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.007725 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008144 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.006027 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.006264 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006776 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010619 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006742 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.005876 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.006064 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008144 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.007712 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008000 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008473 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.005890 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006138 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007377 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.006154 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.009259 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.010873 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009546 |
| 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | -0.005709 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.007724 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008144 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.009258 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.010874 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006744 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009543 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006778 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.006064 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008144 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.006027 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.007713 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008000 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008472 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.005889 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006140 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007376 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.006154 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.006265 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010617 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.005875 |
| 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | 0.005708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.005666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6304 %
Double Excitation Contribution : 2.3696 %
||T1||/||T2|| : 6.4189
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 | | 0.684847 |
| 7 2 | 1 1 | 17 | | 0.684847 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.032018 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.030968 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.032018 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.030968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197616
Printed all double excitations greater than 0.030787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8908 %
Double Excitation Contribution : 4.1092 %
||T1||/||T2|| : 4.8307
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 | | 0.676345 |
| 7 2 | 2 1 | 18 | | 0.676558 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.046523 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.046537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040542
*******************************************************************************
--------------------------
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 0.3028792105 8.2417625670
2 0.3391621874 9.2290725903
3 0.8149050753 22.1746950982
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.093318126738339
@@ 8 2 -109.057035149892968
@@ 8 3 -108.581292261989248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4472 %
Double Excitation Contribution (+/-): 0.1334 % / 0.4194 %
||T1||/||T2|| : 13.4126
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 | | 0.683845 |
| 7 2 | 1 1 | 17 | | 0.683835 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003086 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003086 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004269 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004269 |
| 5 4 1 1 | 20 8 1 2 | 20 16 | (-) 1745 | -0.002983 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003429 |
| 5 4 1 1 | 7 8 2 2 | 35 16 | (-) 1760 | -0.002983 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003429 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003121 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006676 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.007106 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005896 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003898 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004445 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003153 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004064 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008074 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008416 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006825 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004772 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.003313 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003259 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006678 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007107 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005896 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003898 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004446 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003222 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003153 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004064 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.003313 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003259 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003121 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008312 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008072 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.005661 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008415 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006844 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006824 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004772 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.002996 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003156 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003614 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003758 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007787 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004002 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003103 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004050 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003747 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004229 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003014 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004647 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.005253 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005240 |
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | 0.003548 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004425 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003155 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004398 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.008293 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.002989 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003878 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003077 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007415 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005526 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003148 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.002995 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003156 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003613 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003759 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004647 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003103 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003747 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007787 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004002 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004050 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004229 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003014 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007415 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005240 |
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | 0.003548 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004425 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003077 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004399 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.008294 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.002989 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003155 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003878 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005526 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.005253 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003149 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004211 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003803 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003022 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005008 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003242 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004028 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003746 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003921 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004018 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003455 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003055 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005682 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.003963 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003328 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004211 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003803 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006844 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004028 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005678 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.003964 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003242 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003329 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003746 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003921 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004019 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003456 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003055 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008311 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.005662 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003023 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005010 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.002974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2691 %
Double Excitation Contribution (+/-): 0.1648 % / 0.5661 %
||T1||/||T2|| : 11.6541
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 | | -0.687496 |
| 7 2 | 1 1 | 17 | | 0.687527 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004417 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004417 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003440 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003439 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.004443 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | 0.003885 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004552 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.008650 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005703 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.004227 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005798 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004814 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.009472 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.009064 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007292 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | 0.005333 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | 0.004102 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | 0.004024 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004554 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.008651 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005703 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | 0.004227 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | -0.004102 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | -0.004024 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005798 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003713 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004814 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.004443 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | -0.003885 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008472 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009469 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.006865 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.009063 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007418 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007292 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.005333 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.003773 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | 0.003883 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.003946 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.003767 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.003946 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.015656 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.003824 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008892 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.015452 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005228 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004622 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.005356 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005322 |
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | 0.003508 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.005794 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004407 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.008510 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004102 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.005794 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003773 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003883 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003766 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003946 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.015656 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.003825 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.003946 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.015452 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005228 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004622 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.005322 |
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | -0.003508 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.005794 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004407 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008509 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004102 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.005794 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005358 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004443 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003885 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004516 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006494 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004199 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003546 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003876 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004024 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004259 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003706 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006044 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004103 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003636 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004443 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003885 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007418 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.006043 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.004103 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004199 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003634 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003876 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004024 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004258 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003706 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.008474 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.006866 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004516 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006492 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003713 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.003420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7676 %
Double Excitation Contribution (+/-): 0.3011 % / 0.9312 %
||T1||/||T2|| : 8.9524
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 | | 0.679792 |
| 7 2 | 2 1 | 18 | | 0.679748 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 27 7 1 2 | 27 15 | (-) 1637 | 0.005833 |
| 5 4 1 1 | 14 7 2 2 | 42 15 | (-) 1652 | 0.005832 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.016179 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005105 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.006442 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.019672 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006310 |
| 1 3 5 2 | 1 11 1 1 | 89 27 | (+) 3079 | -0.004494 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006172 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.016179 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005105 |
| 5 2 1 3 | 5 4 2 1 | 33 35 | (+) 3943 | -0.004493 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018848 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.006441 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009345 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006173 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.019671 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006310 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006477 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.006014 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.008855 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | 0.006049 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009358 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.004983 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.006915 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004983 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.011064 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007468 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.009074 |
| 6 4 1 2 | 15 4 2 1 | 31 34 | (+) 8980 | -0.005154 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.005962 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | 0.005253 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.005576 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | -0.006048 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.008855 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009359 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006915 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006476 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.011063 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.006015 |
| 7 1 1 2 | 15 12 1 1 | 15 42 | (+) 16351 | -0.005154 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | 0.006616 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.006100 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.005964 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | 0.005253 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.005575 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007469 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.009074 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006207 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.016628 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007300 |
| 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005568 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006672 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.015470 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006507 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.005703 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011999 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.007364 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.010618 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.005879 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.007728 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011300 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006467 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.009014 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009702 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.008806 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.010845 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | 0.007357 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.007833 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.010905 |
| 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | 0.007940 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.014812 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.017137 |
| 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | 0.005586 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007299 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.014810 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006206 |
| 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005570 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009346 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006509 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.017140 |
| 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | 0.005586 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006674 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.005702 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011997 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.007365 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.010620 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.005879 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.007728 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011303 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006466 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.009016 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.009704 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.008807 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.010846 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | 0.007358 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.007834 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.010905 |
| 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | 0.007939 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.016626 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018852 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.015473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.004440
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 : -109.3961973372717580
Iter. 1: Coupled cluster CCSD energy : -109.3571997415592989
Iter. 2: Coupled cluster CCSD energy : -109.3703739883513038
Iter. 3: Coupled cluster CCSD energy : -109.3730170897649288
Iter. 4: Coupled cluster CCSD energy : -109.3739632177830003
Iter. 5: Coupled cluster CCSD energy : -109.3741087437663140
Iter. 6: Coupled cluster CCSD energy : -109.3741371948671315
Iter. 7: Coupled cluster CCSD energy : -109.3741439616128304
Iter. 8: Coupled cluster CCSD energy : -109.3741448504665215
Iter. 9: Coupled cluster CCSD energy : -109.3741447324137539
Iter. 10: Coupled cluster CCSD energy : -109.3741447901284971
Iter. 11: Coupled cluster CCSD energy : -109.3741447785548075
Iter. 12: Coupled cluster CCSD energy : -109.3741447894008587
Iter. 13: Coupled cluster CCSD energy : -109.3741447889847223
CCSD energy converged to within 0.10D-07 is -109.374144788985
Final 2-norm of the CC vector function: 2.51331083D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9670813572
Total RSTAR energy: -109.3961973373
Total CCSD energy: -109.3741447890
+--------------------------------------------+
! 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 0.5809589226 15.8086964534
2 0.6571998001 17.8833162639
3 0.6617854773 18.0080988875
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.793185866372923
@@ 1 2 -108.716944988859893
@@ 1 3 -108.712359311679151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4634 %
Double Excitation Contribution : 6.5366 %
||T1||/||T2|| : 3.7813
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 | | 0.948244 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.052709 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.053860 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.053860 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.092726 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.092726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.193353
Printed all double excitations greater than 0.051133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.5382 %
Double Excitation Contribution : 47.4618 %
||T1||/||T2|| : 1.0521
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 | | 0.427914 |
| 2 2 | 1 1 | 55 | | -0.367486 |
| 3 3 | 1 1 | 70 | | -0.367486 |
| 5 5 | 1 1 | 85 | | 0.248327 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.242137 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.142274 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.242137 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.142274 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.470376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.144967
Printed all double excitations greater than 0.137785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5928 %
Double Excitation Contribution : 6.4072 %
||T1||/||T2|| : 3.8220
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 | | 0.679904 |
| 3 3 | 1 1 | 70 | | -0.679904 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.086048 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.087733 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.086048 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.087733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.193487
Printed all double excitations greater than 0.050625
--------------------------
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 0.5450145256 14.8305996551
2 0.6478695842 17.6294281738
3 0.6670732041 18.1519852530
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.829130263421703
@@ 1 2 -108.726275204778517
@@ 1 3 -108.707071584883565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4146 %
Double Excitation Contribution (+/-): 0.3678 % / 1.2176 %
||T1||/||T2|| : 7.8789
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 | | 0.959667 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.044799 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.044799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7812 %
Double Excitation Contribution (+/-): 0.4600 % / 0.7589 %
||T1||/||T2|| : 9.0026
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 | | 0.665341 |
| 3 3 | 1 1 | 70 | | 0.665341 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.026714 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.030960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.198777
Printed all double excitations greater than 0.022080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3510 %
Double Excitation Contribution (+/-): 0.2676 % / 1.3814 %
||T1||/||T2|| : 7.7229
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 | | 0.864893 |
| 5 5 | 1 1 | 85 | | 0.412571 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.036316 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.036316 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.026783 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.026783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025683
*******************************************************************************
--------------------------
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 0.4864463143 13.2368775549
2 0.6016333976 16.3712775344
3 0.6387869896 17.3822782026
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.887698474723564
@@ 2 2 -108.772511391428793
@@ 2 3 -108.735357799375208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1539 %
Double Excitation Contribution : 16.8461 %
||T1||/||T2|| : 2.2217
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 | | 0.889975 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.143585 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.279257 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.131964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.182378
Printed all double excitations greater than 0.082088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9138 %
Double Excitation Contribution : 4.0862 %
||T1||/||T2|| : 4.8448
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 | | 0.966664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064905 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045362 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195871
Printed all double excitations greater than 0.040429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5060 %
Double Excitation Contribution : 6.4940 %
||T1||/||T2|| : 3.7946
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 | | -0.953257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.064145 |
| 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | 0.051130 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.059167 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.087429 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.085593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.193397
Printed all double excitations greater than 0.050967
*******************************************************************************
--------------------------
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 0.4048935121 11.0177129205
2 0.5824171892 15.8483779066
3 0.6290885639 17.1183706154
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.969251276934074
@@ 2 2 -108.791727599756001
@@ 2 3 -108.745056225047520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7786 %
Double Excitation Contribution (+/-): 0.2377 % / 1.9836 %
||T1||/||T2|| : 6.6345
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 | | 0.959222 |
| 6 5 | 2 1 | 67 | | 0.213584 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.030881 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.077896 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041709 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.041584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8980 %
Double Excitation Contribution (+/-): 0.2576 % / 0.8444 %
||T1||/||T2|| : 9.4733
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 | | 0.949028 |
| 2 1 | 1 2 | 16 | | 0.218105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022428 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0747 %
Double Excitation Contribution (+/-): 0.4640 % / 3.4613 %
||T1||/||T2|| : 4.9473
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 | | -0.951198 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.098835 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.043975 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.040810 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.070715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039625
*******************************************************************************
--------------------------
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 0.4864463143 13.2368775549
2 0.6016333976 16.3712775344
3 0.6387869896 17.3822782026
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.887698474723592
@@ 3 2 -108.772511391428793
@@ 3 3 -108.735357799375308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1539 %
Double Excitation Contribution : 16.8461 %
||T1||/||T2|| : 2.2217
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 | | 0.889975 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.279257 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.143585 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.131964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.182378
Printed all double excitations greater than 0.082088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9138 %
Double Excitation Contribution : 4.0862 %
||T1||/||T2|| : 4.8448
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 | | 0.966664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045362 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064905 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195871
Printed all double excitations greater than 0.040429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5060 %
Double Excitation Contribution : 6.4940 %
||T1||/||T2|| : 3.7946
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 | | -0.953257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.064145 |
| 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | 0.051130 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.059167 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.085593 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.087429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.193397
Printed all double excitations greater than 0.050967
*******************************************************************************
--------------------------
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 0.4048935121 11.0177129205
2 0.5824171892 15.8483779066
3 0.6290885639 17.1183706154
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.969251276934102
@@ 3 2 -108.791727599756015
@@ 3 3 -108.745056225047605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7786 %
Double Excitation Contribution (+/-): 0.2377 % / 1.9836 %
||T1||/||T2|| : 6.6345
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 | | 0.959222 |
| 7 5 | 2 1 | 67 | | 0.213584 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041709 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.077896 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.030881 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.041584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8980 %
Double Excitation Contribution (+/-): 0.2576 % / 0.8444 %
||T1||/||T2|| : 9.4733
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 | | 0.949028 |
| 3 1 | 1 2 | 16 | | 0.218105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022428 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0747 %
Double Excitation Contribution (+/-): 0.4640 % / 3.4613 %
||T1||/||T2|| : 4.9473
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 | | -0.951198 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.098835 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.040810 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.043975 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.070715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196035
Printed all double excitations greater than 0.039625
*******************************************************************************
--------------------------
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 0.6617853913 18.0080965483
2 0.6698655000 18.2279674895
3 0.7675831475 20.8869999395
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.712359397646182
@@ 4 2 -108.704279288984637
@@ 4 3 -108.606561641491254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7906 %
Double Excitation Contribution : 8.2094 %
||T1||/||T2|| : 3.3438
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 | | 0.673326 |
| 3 2 | 1 1 | 17 | | 0.673326 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.097444 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.058229 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.073000 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.073000 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.097444 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.058229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.191615
Printed all double excitations greater than 0.057304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0454 %
Double Excitation Contribution : 5.9546 %
||T1||/||T2|| : 3.9741
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 | | 0.681969 |
| 3 2 | 1 1 | 17 | | -0.681969 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.061353 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.061353 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.061353 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.061353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.193954
Printed all double excitations greater than 0.048804
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0283 %
Double Excitation Contribution : 97.9717 %
||T1||/||T2|| : 0.1439
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 | | -0.133138 |
| 8 5 | 1 1 | 47 | | 0.030122 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.334134 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.880619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.028484
Printed all double excitations greater than 0.197961
*******************************************************************************
--------------------------
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 0.6558820534 17.8474585507
2 0.6675709083 18.1655284726
3 0.6732078318 18.3189169641
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.718262735615397
@@ 4 2 -108.706573880706088
@@ 4 3 -108.700936957189981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1003 %
Double Excitation Contribution (+/-): 0.2112 % / 7.6885 %
||T1||/||T2|| : 3.4145
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 | | 0.674022 |
| 3 2 | 1 1 | 17 | | 0.674022 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.143462 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.091434 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.091434 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.143462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.191938
Printed all double excitations greater than 0.056213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1790 %
Double Excitation Contribution (+/-): 0.2443 % / 2.5767 %
||T1||/||T2|| : 5.8693
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 | | 0.693070 |
| 3 2 | 1 1 | 17 | | -0.693070 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.078224 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.036141 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.078224 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.036141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197159
Printed all double excitations greater than 0.033592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.1114 %
Double Excitation Contribution (+/-): 0.1544 % / 49.7342 %
||T1||/||T2|| : 1.0022
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 | | 0.497707 |
| 3 2 | 1 1 | 17 | | 0.497707 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.319024 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.338765 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.338765 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.319024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.141579
Printed all double excitations greater than 0.141264
*******************************************************************************
--------------------------
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 0.3419084536 9.3038022954
2 0.5365056356 14.5990609800
3 0.5956651853 16.2088742165
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.032236335389641
@@ 5 2 -108.837639153427631
@@ 5 3 -108.778479603728968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2875 %
Double Excitation Contribution : 3.7125 %
||T1||/||T2|| : 5.0927
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 | | -0.679108 |
| 7 3 | 1 1 | 73 | | 0.679108 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.054855 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.042397 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.054855 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.042397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2317 %
Double Excitation Contribution : 3.7683 %
||T1||/||T2|| : 5.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.269111 |
| 6 2 | 1 1 | 57 | | 0.634043 |
| 7 3 | 1 1 | 73 | | 0.634043 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.043931 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.044055 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.043931 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.044055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.196195
Printed all double excitations greater than 0.038824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1585 %
Double Excitation Contribution : 5.8415 %
||T1||/||T2|| : 4.0148
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 | | 0.951314 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.066313 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.048971 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.085981 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.085981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194071
Printed all double excitations greater than 0.048339
*******************************************************************************
--------------------------
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 0.2367483710 6.4422508832
2 0.2835138459 7.7148041897
3 0.5738741554 15.6159101310
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.137396418027862
@@ 5 2 -109.090630943081379
@@ 5 3 -108.800270633574712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4077 %
Double Excitation Contribution (+/-): 0.1597 % / 0.4327 %
||T1||/||T2|| : 12.9545
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 | | 0.678169 |
| 7 3 | 1 1 | 73 | | 0.678169 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003202 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003379 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003202 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003379 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004089 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003510 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004089 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003510 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008994 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004842 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006276 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004174 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003457 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004172 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003295 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005013 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003157 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003295 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005013 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003157 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003299 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006276 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009517 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004916 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004174 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006303 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005351 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003694 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003213 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005408 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.008994 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004842 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003457 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004172 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003122 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003184 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003122 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003184 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003462 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004106 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004206 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006933 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003467 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004077 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006933 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004077 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009225 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003168 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004478 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004632 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009225 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004478 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004632 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004762 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003665 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004051 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003538 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003929 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008000 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003637 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004883 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003401 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003229 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010616 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003877 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009679 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006635 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009679 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006635 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006367 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003731 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003105 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004027 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003462 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004106 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004206 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009225 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004478 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004077 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003538 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003929 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006933 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003467 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004077 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004632 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009225 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003168 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004478 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004632 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004762 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003665 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004051 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006933 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009679 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006635 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004883 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003401 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006367 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003731 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003105 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.003229 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010616 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003877 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009679 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006635 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008000 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003637 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004027 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003295 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003295 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003299 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009517 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004916 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005408 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006303 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005351 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003694 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.003079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3518 %
Double Excitation Contribution (+/-): 0.1012 % / 0.5469 %
||T1||/||T2|| : 12.3808
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 | | 0.682856 |
| 7 3 | 1 1 | 73 | | -0.682856 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003342 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003342 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004200 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003487 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004200 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003487 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008833 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004538 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.006157 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012708 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007055 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007199 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004249 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008863 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003429 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006981 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003927 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004867 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004043 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003533 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003863 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004812 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004812 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003890 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006157 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003598 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012708 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003964 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007055 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008863 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003429 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006981 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004867 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004043 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003533 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003863 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007199 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.008833 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004538 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004249 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003927 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003593 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004044 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004321 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006800 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003510 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004043 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009438 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003230 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004758 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004668 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004094 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003235 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004610 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003836 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004198 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004008 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003907 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008415 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003711 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004880 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003292 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005313 |
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | -0.003320 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003631 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010999 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003913 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009553 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006575 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003297 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004010 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003593 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004044 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004321 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004094 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003235 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004008 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003907 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006800 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003510 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004043 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009438 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003230 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004758 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004668 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004610 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003836 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004198 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003297 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004880 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003292 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005313 |
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | 0.003320 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003631 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010999 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003913 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009553 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006575 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008415 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003711 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004010 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004377 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005045 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003333 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003972 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005124 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005645 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004008 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005736 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004131 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004377 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005045 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003333 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003972 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003890 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005124 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003598 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003964 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005645 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004008 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005736 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3296 %
Double Excitation Contribution (+/-): 0.3298 % / 1.3406 %
||T1||/||T2|| : 7.6725
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 | | 0.953093 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.041637 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.041637 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.026030 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.026030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.025848
*******************************************************************************
--------------------------
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 0.3157116678 8.5909514920
2 0.6410076666 17.4427058977
3 0.7618087310 20.7298700732
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.058433121186340
@@ 6 2 -108.733137122372000
@@ 6 3 -108.612336058006136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1512 %
Double Excitation Contribution : 5.8488 %
||T1||/||T2|| : 4.0122
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 | | 0.948348 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.049952 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.136731 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085105 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.049701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194063
Printed all double excitations greater than 0.048369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3852 %
Double Excitation Contribution : 4.6148 %
||T1||/||T2|| : 4.5463
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 | | 0.963929 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.054234 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.043947 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058005 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.043795 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.049312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195331
Printed all double excitations greater than 0.042964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3107 %
Double Excitation Contribution : 6.6893 %
||T1||/||T2|| : 3.7349
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 | | -0.510439 |
| 6 1 | 2 2 | 18 | | 0.794661 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.091895 |
| 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | 0.057310 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.067453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.193195
Printed all double excitations greater than 0.051727
*******************************************************************************
--------------------------
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 0.2687137320 7.3120726047
2 0.6282709782 17.0961229765
3 0.7451550093 20.2766992528
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.105431056955808
@@ 6 2 -108.745873810757132
@@ 6 3 -108.628989779731782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7058 %
Double Excitation Contribution (+/-): 0.2433 % / 1.0509 %
||T1||/||T2|| : 8.7330
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 | | 0.966912 |
| 6 1 | 2 2 | 18 | | 0.213742 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030441 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.049086 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6945 %
Double Excitation Contribution (+/-): 0.2584 % / 1.0471 %
||T1||/||T2|| : 8.6947
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 | | 0.964535 |
| 5 2 | 3 1 | 35 | | 0.200122 |
+-----------------------------------------------------------------------------+
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.023488 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.024116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4191 %
Double Excitation Contribution (+/-): 0.2400 % / 2.3408 %
||T1||/||T2|| : 6.1438
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 | | -0.630899 |
| 6 1 | 2 2 | 18 | | 0.723975 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.044195 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.042003 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | -0.066246 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | -0.041244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.032130
*******************************************************************************
--------------------------
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 0.3157116678 8.5909514920
2 0.6410076666 17.4427058977
3 0.7618087310 20.7298700732
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.058433121186340
@@ 7 2 -108.733137122371986
@@ 7 3 -108.612336058006136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1512 %
Double Excitation Contribution : 5.8488 %
||T1||/||T2|| : 4.0122
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 | | 0.948348 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.049952 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085105 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.136731 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.194063
Printed all double excitations greater than 0.048369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3852 %
Double Excitation Contribution : 4.6148 %
||T1||/||T2|| : 4.5463
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 | | 0.963929 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.054234 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.043795 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.043947 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.049312 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195331
Printed all double excitations greater than 0.042964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3107 %
Double Excitation Contribution : 6.6893 %
||T1||/||T2|| : 3.7349
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 | | -0.510439 |
| 7 1 | 2 2 | 18 | | 0.794661 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | 0.057310 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.091895 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.067453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.193195
Printed all double excitations greater than 0.051727
*******************************************************************************
--------------------------
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 0.2687137320 7.3120726047
2 0.6282709782 17.0961229765
3 0.7451550093 20.2766992528
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.105431056955823
@@ 7 2 -108.745873810757132
@@ 7 3 -108.628989779731796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7058 %
Double Excitation Contribution (+/-): 0.2433 % / 1.0509 %
||T1||/||T2|| : 8.7330
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 | | 0.966912 |
| 7 1 | 2 2 | 18 | | 0.213742 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026717 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.049086 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6945 %
Double Excitation Contribution (+/-): 0.2584 % / 1.0471 %
||T1||/||T2|| : 8.6947
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 | | 0.964535 |
| 5 3 | 3 1 | 43 | | 0.200122 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.023488 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.024116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198690
Printed all double excitations greater than 0.022852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4191 %
Double Excitation Contribution (+/-): 0.2400 % / 2.3408 %
||T1||/||T2|| : 6.1438
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 | | -0.630899 |
| 7 1 | 2 2 | 18 | | 0.723975 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.044195 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.042003 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | -0.041244 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | -0.066246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197402
Printed all double excitations greater than 0.032130
*******************************************************************************
--------------------------
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 0.3243190672 8.8251707453
2 0.3419086848 9.3038085881
3 0.8051874103 21.9102639837
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.049825721743616
@@ 8 2 -109.032236104139244
@@ 8 3 -108.568957378648832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3700 %
Double Excitation Contribution : 2.6300 %
||T1||/||T2|| : 6.0846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.680355 |
| 7 2 | 1 1 | 17 | | -0.680355 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008227 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008227 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006674 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006674 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010091 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006721 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008226 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.019636 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013709 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012536 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011011 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008053 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008794 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006823 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008174 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.012445 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020348 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013455 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011011 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010143 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011619 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008341 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011523 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008240 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.019636 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013709 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012536 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011011 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008053 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011619 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008341 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008794 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006823 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008174 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011523 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008240 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010091 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006721 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008226 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.012445 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020348 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013455 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011011 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010143 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007397 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007858 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008590 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018653 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009355 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008131 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013881 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008131 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009121 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018653 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009355 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009121 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008682 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007812 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008587 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.013881 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010680 |
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006639 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010680 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006639 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.019743 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.019743 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013366 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013366 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008626 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007397 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007858 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008590 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013881 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008131 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.013881 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008131 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018653 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009355 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009121 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018653 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009355 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009121 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008682 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007812 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008587 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.019743 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010680 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006639 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010680 |
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006639 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.019743 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013366 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013366 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008626 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010091 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006721 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011011 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009645 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011201 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008758 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013617 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008824 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007211 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008226 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011011 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007556 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008606 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011619 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009638 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006534 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007912 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008341 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017841 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010888 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010091 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006721 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011011 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007556 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017841 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008824 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010888 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008758 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008226 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011011 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009645 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008606 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011619 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009638 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006534 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007912 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008341 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011201 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013617 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.197352
Printed all double excitations greater than 0.006487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2876 %
Double Excitation Contribution : 3.7124 %
||T1||/||T2|| : 5.0928
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 | | 0.679105 |
| 7 2 | 1 1 | 17 | | 0.679105 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.054849 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.042401 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.054849 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.042401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8520 %
Double Excitation Contribution : 7.1480 %
||T1||/||T2|| : 3.6042
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 | | 0.663678 |
| 7 2 | 2 1 | 18 | | 0.663861 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.064690 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.064703 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.071916 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.059635 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.059622 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.071902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.192719
Printed all double excitations greater than 0.053471
*******************************************************************************
--------------------------
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 0.2835135765 7.7147968581
2 0.3176994176 8.6450409162
3 0.7991070660 21.7448093983
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.090631212514950
@@ 8 2 -109.056445371363623
@@ 8 3 -108.575037722965746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3518 %
Double Excitation Contribution (+/-): 0.1012 % / 0.5469 %
||T1||/||T2|| : 12.3808
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 | | 0.682852 |
| 7 2 | 1 1 | 17 | | 0.682852 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003343 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003343 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004199 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004199 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003487 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003487 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005616 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006397 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004793 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003279 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005347 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004179 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009374 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007871 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006800 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004408 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005616 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006397 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004793 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003279 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005347 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004179 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.003892 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009374 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003597 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007871 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.003963 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006800 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004408 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003593 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004044 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004320 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009438 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004758 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004043 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004013 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003903 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003510 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004668 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004094 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003230 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003235 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004609 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003835 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004200 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006798 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008413 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003710 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004880 |
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | 0.003292 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005314 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | 0.003320 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003297 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003631 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.010999 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003914 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004008 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009553 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006575 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004010 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003593 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004044 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004320 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003510 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006798 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004043 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004094 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003230 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003235 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009438 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004758 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004668 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004609 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003835 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004200 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004013 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003903 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009553 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004880 |
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | 0.003292 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005314 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | -0.003320 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003631 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.010999 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003914 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003297 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004008 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006575 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008413 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003710 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004010 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004377 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005046 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003333 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003273 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004867 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006338 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004135 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003503 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003972 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005645 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003437 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004248 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005737 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004814 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003928 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004131 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004581 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006284 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004377 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005046 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003333 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.003963 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005645 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003437 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004581 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006284 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004135 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003972 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003273 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004248 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005737 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004814 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003928 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004131 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.003892 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003597 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004867 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006338 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003220
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9680 %
Double Excitation Contribution (+/-): 0.1243 % / 0.9076 %
||T1||/||T2|| : 9.7930
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 | | -0.685488 |
| 7 2 | 1 1 | 17 | | 0.685488 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.027562 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.021341 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.027562 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.021341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020317
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0628 %
Double Excitation Contribution (+/-): 0.2306 % / 1.7065 %
||T1||/||T2|| : 7.1149
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 | | 0.675192 |
| 7 2 | 2 1 | 18 | | 0.675169 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.029377 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.029376 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.028473 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.028474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027836
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 : -109.3741447889847223
Iter. 1: Coupled cluster CC3 energy : -109.4009038695816685
Iter. 2: Coupled cluster CC3 energy : -109.3978400133134983
Iter. 3: Coupled cluster CC3 energy : -109.3986638449528925
Iter. 4: Coupled cluster CC3 energy : -109.3987415396344005
Iter. 5: Coupled cluster CC3 energy : -109.3987561253560017
Iter. 6: Coupled cluster CC3 energy : -109.3987651548151518
Iter. 7: Coupled cluster CC3 energy : -109.3987689729473942
Iter. 8: Coupled cluster CC3 energy : -109.3987694207944941
Iter. 9: Coupled cluster CC3 energy : -109.3987695760548604
Iter. 10: Coupled cluster CC3 energy : -109.3987696073752858
Iter. 11: Coupled cluster CC3 energy : -109.3987696379768977
Iter. 12: Coupled cluster CC3 energy : -109.3987696396378055
CC3 energy converged to within 0.10D-07 is -109.398769639638
Final 2-norm of the CC vector function: 7.13001057D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9670813572
Total RSTAR energy: -109.3741447890
Total CC3 energy: -109.3987696396
+--------------------------------------------+
! 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= 0.661785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5682991578 15.4642067302
2 0.5809920740 15.8095985489
3 0.6447419623 17.5443212527
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.830470481797789
@@ 1 2 -108.817777565626855
@@ 1 3 -108.754027677329290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.6122 %
Double Excitation Contribution : 40.3878 %
||T1||/||T2|| : 1.2149
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 | | 0.739832 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.207736 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.207736 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.427337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9035
Printed all single excitations greater than 0.154418
Printed all double excitations greater than 0.127103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.6307 %
Double Excitation Contribution : 48.3693 %
||T1||/||T2|| : 1.0332
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 | | 0.699596 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.230059 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.230059 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.499640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9192
Printed all single excitations greater than 0.143709
Printed all double excitations greater than 0.139096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1562 %
Double Excitation Contribution : 29.8438 %
||T1||/||T2|| : 1.5332
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 | | 0.586786 |
| 3 3 | 1 1 | 70 | | -0.586786 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.148129 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.148129 |
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.277600 |
| 6 6 1 1 | 2 1 2 2 | 18 17 | 21295 | -0.115079 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.277600 |
| 7 7 1 1 | 2 1 2 2 | 18 17 | 24781 | 0.115079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.167519
Printed all double excitations greater than 0.109259
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= 0.644742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568546 15.470918
2 0.581253 15.816712
3 0.645026 17.552063
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= 0.645026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568542 15.470823
2 0.581250 15.816609
3 0.645023 17.551973
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.753746467886913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8775 %
Double Excitation Contribution : 39.1225 %
||T1||/||T2|| : 1.2474
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 | | 0.748469 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.203635 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.203635 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.418495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9046
Printed all single excitations greater than 0.156048
Printed all double excitations greater than 0.125096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.1985 %
Double Excitation Contribution : 49.8015 %
||T1||/||T2|| : 1.0040
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 | | 0.689038 |
| 1 1 | 2 2 | 29 | | -0.141979 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.234259 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.234259 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.508202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.141702
Printed all double excitations greater than 0.141140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.6076 %
Double Excitation Contribution : 27.3924 %
||T1||/||T2|| : 1.6281
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 | | 0.597164 |
| 3 3 | 1 1 | 70 | | -0.597164 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.148258 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.108035 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.148258 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.108035 |
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.258891 |
| 6 6 1 1 | 2 1 2 2 | 18 17 | 21295 | -0.107614 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.258891 |
| 7 7 1 1 | 2 1 2 2 | 18 17 | 24781 | 0.107614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.170420
Printed all double excitations greater than 0.104675
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= 0.581250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569389 15.493876
2 0.582260 15.844088
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= 0.582260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569379 15.493587
2 0.582245 15.843697
Converged root to diff. 0.000014 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.816524461152653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.2605 %
Double Excitation Contribution : 34.7395 %
||T1||/||T2|| : 1.3706
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 | | 0.777713 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.188737 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.188737 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.386517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9086
Printed all single excitations greater than 0.161568
Printed all double excitations greater than 0.117880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9930 %
Double Excitation Contribution : 55.0070 %
||T1||/||T2|| : 0.9044
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 | | 0.648951 |
| 1 1 | 2 2 | 29 | | -0.140891 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.248958 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.248958 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.538003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.134154
Printed all double excitations greater than 0.148333
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569535 15.497834
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569534 15.497799
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.829236005219457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0854 %
Double Excitation Contribution : 33.9146 %
||T1||/||T2|| : 1.3959
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 | | 0.783117 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.185809 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.185809 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.380219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9093
Printed all single excitations greater than 0.162586
Printed all double excitations greater than 0.116472
--------------------------
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= 0.667073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5386312564 14.6569020654
2 0.6363069971 17.3147941729
3 0.6604807773 17.9725961938
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.860138383237114
@@ 1 2 -108.762462642564145
@@ 1 3 -108.738288862358885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9354 %
Double Excitation Contribution (+/-): 0.4766 % / 1.5879 %
||T1||/||T2|| : 6.8874
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 | | 0.956730 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051804 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1575 %
Double Excitation Contribution (+/-): 0.8788 % / 0.9637 %
||T1||/||T2|| : 7.2990
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 | | 0.674538 |
| 3 3 | 1 1 | 70 | | 0.674538 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033799 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.060334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7320 %
Double Excitation Contribution (+/-): 0.3598 % / 1.9082 %
||T1||/||T2|| : 6.5644
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 | | 0.862156 |
| 5 5 | 1 1 | 85 | | 0.432407 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.040929 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.040929 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.039134 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.039134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030120
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= 0.660481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538627 14.656786
2 0.636337 17.315604
3 0.660499 17.973093
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.738270609038906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9354 %
Double Excitation Contribution (+/-): 0.4766 % / 1.5880 %
||T1||/||T2|| : 6.8873
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 | | 0.956743 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051805 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1576 %
Double Excitation Contribution (+/-): 0.8787 % / 0.9637 %
||T1||/||T2|| : 7.2991
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 | | 0.674516 |
| 3 3 | 1 1 | 70 | | 0.674516 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033798 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.060330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027147
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7330 %
Double Excitation Contribution (+/-): 0.3596 % / 1.9073 %
||T1||/||T2|| : 6.5660
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 | | 0.862143 |
| 5 5 | 1 1 | 85 | | 0.432385 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.040919 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.040919 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.039122 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.039122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030113
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= 0.636337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538711 14.659070
2 0.636516 17.320470
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= 0.636516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538711 14.659073
2 0.636515 17.320449
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.762254840871918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9417 %
Double Excitation Contribution (+/-): 0.4751 % / 1.5832 %
||T1||/||T2|| : 6.8981
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 | | 0.956800 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051706 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1674 %
Double Excitation Contribution (+/-): 0.8721 % / 0.9605 %
||T1||/||T2|| : 7.3190
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 | | 0.674491 |
| 3 3 | 1 1 | 70 | | 0.674491 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033734 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.059924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027075
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.538711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538965 14.665980
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.538965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538965 14.665984
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.859804636246352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9616 %
Double Excitation Contribution (+/-): 0.4706 % / 1.5678 %
||T1||/||T2|| : 6.9325
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 | | 0.957005 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051390 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197951
Printed all double excitations greater than 0.028554
*******************************************************************************
--------------------------
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= 0.638787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4703473252 12.7988017777
2 0.5874248338 15.9846428478
3 0.6296226092 17.1329027269
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.928422314454167
@@ 2 2 -108.811344805808559
@@ 2 3 -108.769147030413862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7464 %
Double Excitation Contribution : 30.2536 %
||T1||/||T2|| : 1.5184
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 | | 0.813099 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.192984 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.390940 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.211363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.167029
Printed all double excitations greater than 0.110007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7498 %
Double Excitation Contribution : 5.2502 %
||T1||/||T2|| : 4.2482
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 | | 0.961922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077515 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056793 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194679
Printed all double excitations greater than 0.045827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3618 %
Double Excitation Contribution : 13.6382 %
||T1||/||T2|| : 2.5164
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 | | -0.898289 |
| 6 5 | 1 1 | 66 | | 0.197139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.074362 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.080514 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.171598 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.094093 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.092005 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.157043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.185862
Printed all double excitations greater than 0.073860
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= 0.629623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470426 12.800954
2 0.587503 15.986760
3 0.629678 17.134398
Converged root to diff. -0.000055 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.769092097199319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.8086 %
Double Excitation Contribution : 30.1914 %
||T1||/||T2|| : 1.5206
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 | | 0.813472 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.192787 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.390487 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.211040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.167103
Printed all double excitations greater than 0.109893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7534 %
Double Excitation Contribution : 5.2466 %
||T1||/||T2|| : 4.2497
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 | | 0.961934 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077473 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056757 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194683
Printed all double excitations greater than 0.045811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4636 %
Double Excitation Contribution : 13.5364 %
||T1||/||T2|| : 2.5273
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 | | -0.899142 |
| 6 5 | 1 1 | 66 | | 0.195849 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.074365 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.080237 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.170390 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.094168 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.092064 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.155470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.185972
Printed all double excitations greater than 0.073584
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= 0.587503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470783 12.810665
2 0.587848 15.996145
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= 0.587848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470780 12.810588
2 0.587845 15.996078
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.810924572538340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.0836 %
Double Excitation Contribution : 29.9164 %
||T1||/||T2|| : 1.5306
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 | | 0.815119 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.191856 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.388482 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.209632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.167432
Printed all double excitations greater than 0.109392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7741 %
Double Excitation Contribution : 5.2259 %
||T1||/||T2|| : 4.2586
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 | | 0.962035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077284 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056584 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045720
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471716 12.836039
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471709 12.835850
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.927060835341763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7900 %
Double Excitation Contribution : 29.2100 %
||T1||/||T2|| : 1.5568
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 | | 0.819335 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.189533 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.383285 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.205938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.168274
Printed all double excitations greater than 0.108093
*******************************************************************************
--------------------------
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= 0.629089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4012177020 10.9176890410
2 0.5699019928 15.5078220887
3 0.5710654860 15.5394823486
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.997551937634753
@@ 2 2 -108.828867646817329
@@ 2 3 -108.827704153637583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4200 %
Double Excitation Contribution (+/-): 0.3044 % / 3.2757 %
||T1||/||T2|| : 5.1897
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 | | 0.952351 |
| 6 5 | 2 1 | 67 | | 0.213201 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.111500 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047917 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.067986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196387
Printed all double excitations greater than 0.037842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4269 %
Double Excitation Contribution (+/-): 0.5229 % / 2.0501 %
||T1||/||T2|| : 6.1534
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 | | 0.960140 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.041121 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.065174 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.064655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.032081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.7768 %
Double Excitation Contribution (+/-): 6.8683 % / 26.3548 %
||T1||/||T2|| : 1.4177
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 | | 0.685950 |
| 2 1 | 1 2 | 16 | | 0.398883 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.241839 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.328902 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.324614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.163434
Printed all double excitations greater than 0.115279
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= 0.571065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401399 10.922616
2 0.570417 15.521847
3 0.572901 15.589437
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= 0.572901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401402 10.922700
2 0.570406 15.521546
3 0.572855 15.588171
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.825914886544609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4601 %
Double Excitation Contribution (+/-): 0.3029 % / 3.2370 %
||T1||/||T2|| : 5.2201
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 | | 0.952569 |
| 6 5 | 2 1 | 67 | | 0.213157 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.110608 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047715 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.067296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196428
Printed all double excitations greater than 0.037629
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 : 98.3240 %
Double Excitation Contribution (+/-): 0.3588 % / 1.3173 %
||T1||/||T2|| : 7.6593
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 | | 0.959855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.028302 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.028154 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.030143 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.029958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9739 %
Double Excitation Contribution (+/-): 12.5335 % / 49.4926 %
||T1||/||T2|| : 0.7824
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 | | 0.371960 |
| 2 1 | 1 2 | 16 | | 0.462253 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.330124 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.456743 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.451957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.123246
Printed all double excitations greater than 0.157513
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= 0.570406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401398 10.922582
2 0.570419 15.521900
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.828350277108029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4601 %
Double Excitation Contribution (+/-): 0.3029 % / 3.2370 %
||T1||/||T2|| : 5.2201
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 | | 0.952569 |
| 6 5 | 2 1 | 67 | | 0.213157 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.110608 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047715 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.067296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196428
Printed all double excitations greater than 0.037629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3240 %
Double Excitation Contribution (+/-): 0.3588 % / 1.3173 %
||T1||/||T2|| : 7.6593
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 | | 0.959855 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.028302 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.028154 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.030143 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.029957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025892
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401900 10.936246
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401900 10.936265
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 -108.996869294121510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5644 %
Double Excitation Contribution (+/-): 0.2992 % / 3.1364 %
||T1||/||T2|| : 5.3016
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 | | 0.953148 |
| 6 5 | 2 1 | 67 | | 0.212982 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.108267 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047196 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.065466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196534
Printed all double excitations greater than 0.037071
*******************************************************************************
--------------------------
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= 0.638787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4703473252 12.7988017777
2 0.5874248338 15.9846428478
3 0.6296226092 17.1329027269
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.928422314454181
@@ 3 2 -108.811344805808545
@@ 3 3 -108.769147030413805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7464 %
Double Excitation Contribution : 30.2536 %
||T1||/||T2|| : 1.5184
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 | | 0.813099 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.390940 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.192984 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.211363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.167029
Printed all double excitations greater than 0.110007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7498 %
Double Excitation Contribution : 5.2502 %
||T1||/||T2|| : 4.2482
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 | | 0.961922 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056793 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077515 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194679
Printed all double excitations greater than 0.045827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3618 %
Double Excitation Contribution : 13.6382 %
||T1||/||T2|| : 2.5164
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 | | -0.898289 |
| 7 5 | 1 1 | 66 | | 0.197139 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.074362 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.171598 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.080514 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.092005 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.094093 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.157043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.185862
Printed all double excitations greater than 0.073860
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= 0.629623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470426 12.800954
2 0.587503 15.986760
3 0.629678 17.134398
Converged root to diff. -0.000055 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.769092097199248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.8086 %
Double Excitation Contribution : 30.1914 %
||T1||/||T2|| : 1.5206
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 | | 0.813472 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.390487 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.192787 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.211040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.167103
Printed all double excitations greater than 0.109893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7534 %
Double Excitation Contribution : 5.2466 %
||T1||/||T2|| : 4.2497
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 | | 0.961934 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056757 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077473 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194683
Printed all double excitations greater than 0.045811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4636 %
Double Excitation Contribution : 13.5364 %
||T1||/||T2|| : 2.5273
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 | | -0.899142 |
| 7 5 | 1 1 | 66 | | 0.195849 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.074365 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.170390 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.080237 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.092064 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.094168 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.155470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.185972
Printed all double excitations greater than 0.073584
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= 0.587503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470783 12.810665
2 0.587848 15.996145
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= 0.587848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470780 12.810588
2 0.587845 15.996078
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.810924572538312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.0836 %
Double Excitation Contribution : 29.9164 %
||T1||/||T2|| : 1.5306
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 | | 0.815119 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.388482 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.191856 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.209632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.167432
Printed all double excitations greater than 0.109392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7741 %
Double Excitation Contribution : 5.2259 %
||T1||/||T2|| : 4.2586
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 | | 0.962035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056584 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077284 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045720
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471716 12.836039
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471709 12.835850
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.927060835341763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.7900 %
Double Excitation Contribution : 29.2100 %
||T1||/||T2|| : 1.5568
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 | | 0.819335 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.383285 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.189533 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.205938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.168274
Printed all double excitations greater than 0.108093
*******************************************************************************
--------------------------
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= 0.629089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4012177020 10.9176890410
2 0.5699019928 15.5078220887
3 0.5710654860 15.5394823486
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.997551937634753
@@ 3 2 -108.828867646817315
@@ 3 3 -108.827704153637583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4200 %
Double Excitation Contribution (+/-): 0.3044 % / 3.2757 %
||T1||/||T2|| : 5.1897
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 | | 0.952351 |
| 7 5 | 2 1 | 67 | | 0.213201 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047917 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.111500 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.067986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196387
Printed all double excitations greater than 0.037842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4269 %
Double Excitation Contribution (+/-): 0.5229 % / 2.0501 %
||T1||/||T2|| : 6.1534
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 | | 0.960140 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.065174 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.041121 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.064655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.032081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.7768 %
Double Excitation Contribution (+/-): 6.8683 % / 26.3548 %
||T1||/||T2|| : 1.4177
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 | | 0.685950 |
| 3 1 | 1 2 | 16 | | 0.398883 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.328902 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.241839 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.324614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.163434
Printed all double excitations greater than 0.115279
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= 0.571065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401399 10.922616
2 0.570417 15.521847
3 0.572901 15.589437
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= 0.572901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401402 10.922700
2 0.570406 15.521546
3 0.572855 15.588171
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.825914886544609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4601 %
Double Excitation Contribution (+/-): 0.3029 % / 3.2370 %
||T1||/||T2|| : 5.2201
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 | | 0.952569 |
| 7 5 | 2 1 | 67 | | 0.213157 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047715 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.110608 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.067296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196428
Printed all double excitations greater than 0.037629
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 : 98.3240 %
Double Excitation Contribution (+/-): 0.3588 % / 1.3173 %
||T1||/||T2|| : 7.6593
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 | | 0.959855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.028302 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.030143 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.028154 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.029958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9739 %
Double Excitation Contribution (+/-): 12.5335 % / 49.4926 %
||T1||/||T2|| : 0.7824
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 | | 0.371960 |
| 3 1 | 1 2 | 16 | | 0.462253 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.456743 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.330124 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.451957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.123246
Printed all double excitations greater than 0.157513
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= 0.570406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401398 10.922582
2 0.570419 15.521900
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.828350277108001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4601 %
Double Excitation Contribution (+/-): 0.3029 % / 3.2370 %
||T1||/||T2|| : 5.2201
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 | | 0.952569 |
| 7 5 | 2 1 | 67 | | 0.213157 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047715 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.110608 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.067296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196428
Printed all double excitations greater than 0.037629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3240 %
Double Excitation Contribution (+/-): 0.3588 % / 1.3173 %
||T1||/||T2|| : 7.6593
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 | | 0.959855 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.028302 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.030143 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.028154 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.029957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025892
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401900 10.936246
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401900 10.936265
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 -108.996869294121510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5644 %
Double Excitation Contribution (+/-): 0.2992 % / 3.1364 %
||T1||/||T2|| : 5.3016
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 | | 0.953148 |
| 7 5 | 2 1 | 67 | | 0.212982 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047196 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.108267 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.065466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196534
Printed all double excitations greater than 0.037071
*******************************************************************************
--------------------------
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= 0.767583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6423243588 17.4785349155
2 0.6481943308 17.6382649779
3 0.6536081553 17.7855826367
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.756445280809160
@@ 4 2 -108.750575308844049
@@ 4 3 -108.745161484334830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5922 %
Double Excitation Contribution : 67.4078 %
||T1||/||T2|| : 0.6953
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 | | -0.397948 |
| 3 2 | 1 1 | 17 | | -0.397948 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.183841 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.703685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.114179
Printed all double excitations greater than 0.164205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9906 %
Double Excitation Contribution : 52.0094 %
||T1||/||T2|| : 0.9606
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 | | 0.485935 |
| 3 2 | 1 1 | 17 | | 0.485935 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.199148 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.602286 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.145013 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.145013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.138551
Printed all double excitations greater than 0.144235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2031 %
Double Excitation Contribution : 11.7969 %
||T1||/||T2|| : 2.7344
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 | | 0.660253 |
| 3 2 | 1 1 | 17 | | -0.660253 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.118413 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.118413 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.118413 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.118413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.187833
Printed all double excitations greater than 0.068693
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= 0.653608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644881 17.548117
2 0.651335 17.723736
3 0.654587 17.812212
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= 0.654587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644865 17.547683
2 0.651305 17.722916
3 0.654579 17.812012
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.744190240898305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.2230 %
Double Excitation Contribution : 40.7770 %
||T1||/||T2|| : 1.2051
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 | | -0.539214 |
| 3 2 | 1 1 | 17 | | -0.539214 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.491429 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.149896 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.149896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.153913
Printed all double excitations greater than 0.127714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.4096 %
Double Excitation Contribution : 76.5904 %
||T1||/||T2|| : 0.5529
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 | | 0.337290 |
| 3 2 | 1 1 | 17 | | 0.337290 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.245809 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.773324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.096767
Printed all double excitations greater than 0.175032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5719 %
Double Excitation Contribution : 11.4281 %
||T1||/||T2|| : 2.7840
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 | | 0.661645 |
| 3 2 | 1 1 | 17 | | -0.661645 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.115331 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.115331 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.115331 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.115331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.188225
Printed all double excitations greater than 0.067611
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= 0.651305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644919 17.549131
2 0.651406 17.725669
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= 0.651406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644917 17.549087
2 0.651403 17.725584
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.747366399179555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8097 %
Double Excitation Contribution : 40.1903 %
||T1||/||T2|| : 1.2199
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 | | -0.541916 |
| 3 2 | 1 1 | 17 | | -0.541916 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.485733 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.149689 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.149689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.154674
Printed all double excitations greater than 0.126792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8907 %
Double Excitation Contribution : 77.1093 %
||T1||/||T2|| : 0.5448
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 | | 0.333436 |
| 3 2 | 1 1 | 17 | | 0.333436 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.246559 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.776493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.095689
Printed all double excitations greater than 0.175624
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645024 17.552003
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.645024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645023 17.551956
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.753747106755455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.9326 %
Double Excitation Contribution : 39.0674 %
||T1||/||T2|| : 1.2489
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 | | -0.547049 |
| 3 2 | 1 1 | 17 | | -0.547049 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.474802 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.148900 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.148900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.156119
Printed all double excitations greater than 0.125008
*******************************************************************************
--------------------------
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= 0.673208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5786345653 15.7454474722
2 0.6179711511 16.8158504237
3 0.6342590998 17.2590680545
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.820135074386201
@@ 4 2 -108.780798488520446
@@ 4 3 -108.764510539794358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8808 %
Double Excitation Contribution (+/-): 0.0972 % / 96.0219 %
||T1||/||T2|| : 0.2009
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 | | -0.135987 |
| 3 2 | 1 1 | 17 | | -0.135987 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.473274 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.442284 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.442284 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.473274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.039400
Printed all double excitations greater than 0.196081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5642 %
Double Excitation Contribution (+/-): 0.4839 % / 90.9519 %
||T1||/||T2|| : 0.3060
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 | | -0.204739 |
| 3 2 | 1 1 | 17 | | 0.204739 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.686592 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.281178 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.282059 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.282059 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.281178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.058529
Printed all double excitations greater than 0.191244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.4719 %
Double Excitation Contribution (+/-): 0.4392 % / 57.0889 %
||T1||/||T2|| : 0.8592
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 | | 0.456436 |
| 3 2 | 1 1 | 17 | | -0.456436 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.177764 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.375467 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.334616 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.227863 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.227863 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.334616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.130341
Printed all double excitations greater than 0.151695
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= 0.634259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579664 15.773463
2 0.619550 16.858802
3 0.635252 17.286099
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= 0.635252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579639 15.772775
2 0.619511 16.857744
3 0.635234 17.285599
Converged root to diff. 0.000018 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.763535556488392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9682 %
Double Excitation Contribution (+/-): 0.0973 % / 95.9345 %
||T1||/||T2|| : 0.2033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.137553 |
| 3 2 | 1 1 | 17 | | -0.137553 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.473037 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.441992 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.441992 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.473037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.039841
Printed all double excitations greater than 0.195992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3902 %
Double Excitation Contribution (+/-): 0.4777 % / 90.1321 %
||T1||/||T2|| : 0.3219
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 | | -0.214415 |
| 3 2 | 1 1 | 17 | | 0.214415 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.677176 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.284955 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.283203 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.283203 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.284955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.061287
Printed all double excitations greater than 0.190378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.8043 %
Double Excitation Contribution (+/-): 0.4402 % / 55.7555 %
||T1||/||T2|| : 0.8829
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 | | 0.463615 |
| 3 2 | 1 1 | 17 | | -0.463615 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.176812 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.378201 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.328703 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.221255 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.221255 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.328703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.132370
Printed all double excitations greater than 0.149928
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= 0.619511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580048 15.783896
2 0.620133 16.874672
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= 0.620133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580032 15.783469
2 0.620110 16.874060
Converged root to diff. 0.000022 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.778659340688293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0009 %
Double Excitation Contribution (+/-): 0.0974 % / 95.9017 %
||T1||/||T2|| : 0.2041
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 | | -0.138135 |
| 3 2 | 1 1 | 17 | | -0.138135 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.472974 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.441852 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.441852 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.472974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.040005
Printed all double excitations greater than 0.195958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7555 %
Double Excitation Contribution (+/-): 0.4750 % / 89.7695 %
||T1||/||T2|| : 0.3288
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 | | -0.218559 |
| 3 2 | 1 1 | 17 | | 0.218559 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.673024 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.286572 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.283732 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.283732 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.286572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.062468
Printed all double excitations greater than 0.189994
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581057 15.811367
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581032 15.810680
Converged root to diff. 0.000025 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.817737835819614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.0924 %
Double Excitation Contribution (+/-): 0.0975 % / 95.8101 %
||T1||/||T2|| : 0.2066
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 | | -0.139749 |
| 3 2 | 1 1 | 17 | | -0.139749 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.472736 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.441546 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.441546 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.472736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.040459
Printed all double excitations greater than 0.195865
*******************************************************************************
--------------------------
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= 0.595665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3340429850 9.0897720077
2 0.5034505090 13.6995852315
3 0.5885803822 16.0160869183
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.064726654628558
@@ 5 2 -108.895319130623236
@@ 5 3 -108.810189257446282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8319 %
Double Excitation Contribution : 4.1681 %
||T1||/||T2|| : 4.7950
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 | | -0.678999 |
| 7 3 | 1 1 | 73 | | 0.678999 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067323 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.047288 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067323 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8402 %
Double Excitation Contribution : 4.1598 %
||T1||/||T2|| : 4.8000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.216733 |
| 6 2 | 1 1 | 57 | | 0.648517 |
| 7 3 | 1 1 | 73 | | 0.648517 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.053315 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049216 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.053315 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.195796
Printed all double excitations greater than 0.040791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3737 %
Double Excitation Contribution : 7.6263 %
||T1||/||T2|| : 3.4803
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 | | 0.943324 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.079804 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.056790 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.099787 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.099787 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.056590 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.056590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.192222
Printed all double excitations greater than 0.055231
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= 0.588580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334100 9.091319
2 0.503594 13.703478
3 0.588602 16.016667
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.810167956063097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8319 %
Double Excitation Contribution : 4.1681 %
||T1||/||T2|| : 4.7950
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 | | -0.678999 |
| 7 3 | 1 1 | 73 | | 0.678999 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067323 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.047288 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067323 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195788
Printed all double excitations greater than 0.040832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8412 %
Double Excitation Contribution : 4.1588 %
||T1||/||T2|| : 4.8006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.216865 |
| 6 2 | 1 1 | 57 | | 0.648481 |
| 7 3 | 1 1 | 73 | | 0.648481 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.053288 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049205 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.053288 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.195797
Printed all double excitations greater than 0.040786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3788 %
Double Excitation Contribution : 7.6212 %
||T1||/||T2|| : 3.4816
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 | | 0.943353 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.079764 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.056763 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.099748 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.099748 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.056576 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.056576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.192228
Printed all double excitations greater than 0.055213
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= 0.503594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334791 9.110114
2 0.505211 13.747501
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= 0.505211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334778 9.109786
2 0.505184 13.746755
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.893585688318041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8496 %
Double Excitation Contribution : 4.1504 %
||T1||/||T2|| : 4.8056
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 | | -0.679019 |
| 7 3 | 1 1 | 73 | | 0.679019 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.066790 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.047144 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.066790 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8465 %
Double Excitation Contribution : 4.1535 %
||T1||/||T2|| : 4.8037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.219022 |
| 6 2 | 1 1 | 57 | | 0.647926 |
| 7 3 | 1 1 | 73 | | 0.647926 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.052927 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049098 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.052927 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.195802
Printed all double excitations greater than 0.040760
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336021 9.143598
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336013 9.143378
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.062756676330793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8789 %
Double Excitation Contribution : 4.1211 %
||T1||/||T2|| : 4.8234
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 | | -0.679054 |
| 7 3 | 1 1 | 73 | | 0.679054 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.065922 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.046908 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.065922 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.046908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195836
Printed all double excitations greater than 0.040601
*******************************************************************************
--------------------------
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= 0.573874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2371513378 6.4532161688
2 0.2807748451 7.6402721876
3 0.5669263679 15.4268512159
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.161618301836825
@@ 5 2 -109.117994794497292
@@ 5 3 -108.831843271731117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3306 %
Double Excitation Contribution (+/-): 0.1686 % / 0.5008 %
||T1||/||T2|| : 12.1815
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 | | 0.679770 |
| 7 3 | 1 1 | 73 | | 0.679770 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003322 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003322 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004314 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003545 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004314 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003545 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010988 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005673 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008260 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005087 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004155 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004461 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003461 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003479 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005675 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003852 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003351 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003461 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003852 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003479 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005675 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003351 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008260 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009371 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004159 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005087 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006728 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005631 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003891 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003414 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005142 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010988 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005673 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004155 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004461 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003567 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004353 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004319 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007649 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003674 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004129 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007649 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004129 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009968 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003354 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004643 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004790 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009968 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004643 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004790 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005355 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004094 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004204 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004085 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004613 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009163 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004083 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005063 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003427 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004103 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011872 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004305 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010397 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006836 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010397 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006836 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006713 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003819 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004241 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003567 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004353 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004319 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009968 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004643 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004129 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004085 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004613 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007649 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003674 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004129 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004790 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009968 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003354 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004643 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004790 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005355 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004094 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004204 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007649 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010397 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006836 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005063 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003427 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006713 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003819 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004103 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011872 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004305 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010397 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006836 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009163 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004083 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004241 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003461 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003461 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009371 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004159 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005142 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006728 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005631 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003891 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2874 %
Double Excitation Contribution (+/-): 0.1172 % / 0.5954 %
||T1||/||T2|| : 11.8042
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 | | 0.684275 |
| 7 3 | 1 1 | 73 | | -0.684275 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004361 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003490 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004361 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003490 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010805 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005383 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004284 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012335 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005881 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006766 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005039 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009281 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007159 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004204 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005037 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004201 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003796 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004146 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003476 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005401 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003625 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003625 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003476 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005401 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005727 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004284 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004186 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012335 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004942 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005881 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009281 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007159 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005037 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004201 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003796 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004146 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006766 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010805 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005383 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005039 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004204 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003680 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004225 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004408 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007453 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003689 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004083 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010110 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003392 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004893 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004822 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004282 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004932 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004218 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004327 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004572 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004486 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009477 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004104 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005020 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005567 |
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | -0.003377 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004547 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.012239 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004327 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010261 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006770 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003403 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004239 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003680 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004225 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004408 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004282 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004572 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004486 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007453 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003689 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004083 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010110 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003392 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004893 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004822 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004932 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004218 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004327 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003403 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005020 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005567 |
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | 0.003377 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004547 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.012239 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004327 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010261 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006770 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009477 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004104 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004239 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004732 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005438 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003428 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004429 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005839 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005740 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004360 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006200 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004272 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004732 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005438 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003428 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004429 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005727 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005839 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004186 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004942 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005740 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004360 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006200 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.003377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7318 %
Double Excitation Contribution (+/-): 0.4335 % / 1.8347 %
||T1||/||T2|| : 6.5641
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 | | 0.948791 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.048048 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.048048 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.030915 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.030915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197719
Printed all double excitations greater than 0.030121
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= 0.566926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237173 6.453809
2 0.280818 7.641455
3 0.566944 15.427326
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.831825808619769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3306 %
Double Excitation Contribution (+/-): 0.1686 % / 0.5008 %
||T1||/||T2|| : 12.1815
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 | | 0.679770 |
| 7 3 | 1 1 | 73 | | 0.679770 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003322 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003322 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004314 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003545 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004314 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003545 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010988 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005673 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008260 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005087 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004155 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004461 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003461 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003479 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005675 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003852 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003351 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003461 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003852 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003479 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005675 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003351 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008260 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009371 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004159 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005087 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006728 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005631 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003891 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003414 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005142 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010988 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005673 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004155 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004461 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003567 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004353 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004319 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007649 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003674 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004129 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007649 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004129 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009968 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003354 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004643 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004790 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009968 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004643 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004790 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005355 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004094 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004204 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004084 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004613 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009162 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004083 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005063 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003427 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004103 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011872 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004305 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010397 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006836 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010397 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006836 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006713 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003819 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004241 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003567 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004353 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004319 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009968 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004643 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004129 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004084 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004613 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007649 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003674 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004129 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004790 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009968 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003354 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004643 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004790 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005355 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004094 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004204 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007649 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010397 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006836 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005063 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003427 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006713 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003819 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004103 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011872 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004305 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010397 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006836 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009162 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004083 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004241 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003461 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003461 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009371 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004159 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005142 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006728 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005631 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003891 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2877 %
Double Excitation Contribution (+/-): 0.1171 % / 0.5952 %
||T1||/||T2|| : 11.8060
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 | | 0.684275 |
| 7 3 | 1 1 | 73 | | -0.684275 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004360 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003490 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004360 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003490 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010800 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005382 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004284 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012337 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005882 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006766 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005035 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009279 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007159 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004203 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005037 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004201 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003796 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004146 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003479 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005401 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003626 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003626 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003479 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005401 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005725 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004284 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004183 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012337 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004940 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005882 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009279 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007159 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005037 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004201 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003796 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004146 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006766 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010800 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005382 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005035 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004203 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003680 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004225 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004407 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007451 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003688 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004082 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010108 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003392 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004892 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004822 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004282 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004930 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004216 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004327 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004577 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004485 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009473 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004103 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005020 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005567 |
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | -0.003377 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004541 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.012233 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004326 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010257 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006770 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003403 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004239 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003680 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004225 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004407 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004282 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004577 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004485 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007451 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003688 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004082 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010108 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003392 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004892 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004822 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004930 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004216 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004327 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003403 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005020 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005567 |
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | 0.003377 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004541 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.012233 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004326 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010257 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006770 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009473 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004103 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004239 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004731 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005436 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003428 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004427 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005836 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005739 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004359 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006197 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004272 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004731 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005436 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003428 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004427 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005725 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005836 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004183 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004940 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005739 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004359 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006197 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.003376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7332 %
Double Excitation Contribution (+/-): 0.4332 % / 1.8336 %
||T1||/||T2|| : 6.5662
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 | | 0.948814 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.048027 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.048027 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.030907 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.030907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197720
Printed all double excitations greater than 0.030112
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= 0.280818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238143 6.480191
2 0.282301 7.681801
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= 0.282301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238139 6.480090
2 0.282295 7.681634
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.116474794162556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3363 %
Double Excitation Contribution (+/-): 0.1677 % / 0.4960 %
||T1||/||T2|| : 12.2337
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 | | 0.679620 |
| 7 3 | 1 1 | 73 | | 0.679620 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003331 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003331 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004302 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003545 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004302 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003545 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010861 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005625 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008135 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005036 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004093 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004434 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003453 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003431 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005611 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003752 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003333 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003453 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003752 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003431 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005611 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003333 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008135 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009374 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004195 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005036 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006661 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005598 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003871 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003399 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005166 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010861 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005625 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004093 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004434 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003563 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004342 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004316 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007596 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003663 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004129 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007596 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004129 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009923 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003342 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004637 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004783 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009923 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004637 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004783 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005316 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004062 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004192 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004044 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004554 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009061 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004048 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005057 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003431 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004021 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011780 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004278 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010353 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006827 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010353 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006827 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006687 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003815 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003262 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004229 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003563 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004342 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004316 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009923 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004637 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004129 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004044 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004554 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007596 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003663 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004129 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004783 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009923 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003342 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004637 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004783 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005316 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004062 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004192 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007596 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010353 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006827 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005057 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003431 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006687 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003815 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003262 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004021 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011780 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004278 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010353 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006827 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009061 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004048 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004229 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003453 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003453 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009374 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004195 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005166 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006661 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005598 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003871 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.003259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2923 %
Double Excitation Contribution (+/-): 0.1159 % / 0.5918 %
||T1||/||T2|| : 11.8448
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 | | 0.684154 |
| 7 3 | 1 1 | 73 | | -0.684154 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004354 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003492 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004354 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003492 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010673 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005331 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004402 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012402 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005974 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006823 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004972 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009218 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007140 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004170 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005021 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004191 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003776 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004128 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003428 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005340 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003565 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003565 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003428 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005340 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005601 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004402 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004143 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012402 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004877 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005974 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009218 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007140 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005021 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004191 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003776 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004128 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006823 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010673 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005331 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004972 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004170 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003676 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004216 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004406 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007394 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003680 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004081 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010060 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003383 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004887 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004815 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004273 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004902 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004186 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004316 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004538 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004437 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009386 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004074 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005017 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005554 |
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | -0.003376 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004452 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.012150 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004301 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010205 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006759 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003394 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004224 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003676 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004216 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004406 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004273 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004538 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004437 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007394 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003680 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004081 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010060 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003383 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004887 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004815 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004902 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004186 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004316 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003394 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005017 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005554 |
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | 0.003376 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004452 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.012150 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004301 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010205 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006759 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009386 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004074 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004224 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004711 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005413 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003424 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004394 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005778 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005733 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004335 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006168 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004265 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004711 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005413 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003424 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004394 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005601 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005778 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004143 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004877 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005733 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004335 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006168 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003365
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238278 6.483861
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238277 6.483852
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.160492469738244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3371 %
Double Excitation Contribution (+/-): 0.1675 % / 0.4954 %
||T1||/||T2|| : 12.2417
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 | | 0.679612 |
| 7 3 | 1 1 | 73 | | 0.679612 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003332 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003332 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004301 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003544 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004301 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003544 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010842 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005617 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008116 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005028 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004089 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004429 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003450 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003425 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005602 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003742 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003331 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003450 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003742 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003425 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005602 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003331 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008116 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009373 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004199 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005028 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006647 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005592 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003867 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003395 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005170 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010842 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005617 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004089 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004429 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003562 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004339 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004316 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007590 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003662 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004129 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007590 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004129 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009916 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003341 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004636 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004782 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009916 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004636 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004782 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005310 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004058 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004190 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004039 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004548 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009050 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004044 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005056 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003431 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004012 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011771 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004274 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010347 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006826 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010347 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006826 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006680 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003813 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003260 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004226 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003562 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004339 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004316 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009916 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004636 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004129 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004039 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004548 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007590 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003662 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004129 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004782 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009916 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003341 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004636 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004782 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005310 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004058 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004190 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007590 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010347 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006826 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005056 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003431 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006680 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003813 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003260 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004012 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011771 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004274 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010347 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006826 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009050 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004044 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004226 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003450 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003450 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009373 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004199 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005170 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006647 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005592 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003867 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.003257
*******************************************************************************
--------------------------
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= 0.761809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3116510663 8.4804569032
2 0.6256279181 17.0242016528
3 0.7508366852 20.4313055200
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.087118573387301
@@ 6 2 -108.773141721505667
@@ 6 3 -108.647932954436357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3329 %
Double Excitation Contribution : 7.6671 %
||T1||/||T2|| : 3.4703
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 | | 0.939730 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056765 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.161524 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.102291 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.192180
Printed all double excitations greater than 0.055379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9104 %
Double Excitation Contribution : 6.0896 %
||T1||/||T2|| : 3.9270
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 | | 0.956602 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.062616 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056072 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065249 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054513 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.050911 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193815
Printed all double excitations greater than 0.049354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6221 %
Double Excitation Contribution : 20.3779 %
||T1||/||T2|| : 1.9767
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 | | -0.574038 |
| 6 1 | 1 1 | 1 | | -0.228084 |
| 6 1 | 2 2 | 18 | | 0.633250 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.281192 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.099175 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.191186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.178462
Printed all double excitations greater than 0.090284
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= 0.750837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311689 8.481481
2 0.625728 17.026919
3 0.750935 20.433989
Converged root to diff. -0.000099 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.647834335250607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3417 %
Double Excitation Contribution : 7.6583 %
||T1||/||T2|| : 3.4724
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 | | 0.939776 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056741 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.161408 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.102220 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.192189
Printed all double excitations greater than 0.055347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9163 %
Double Excitation Contribution : 6.0837 %
||T1||/||T2|| : 3.9291
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 | | 0.956632 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.062591 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056020 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065218 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054462 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.050871 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193821
Printed all double excitations greater than 0.049330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8938 %
Double Excitation Contribution : 20.1062 %
||T1||/||T2|| : 1.9934
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 | | -0.573461 |
| 6 1 | 1 1 | 1 | | -0.226387 |
| 6 1 | 2 2 | 18 | | 0.636446 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.278537 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.098360 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.189088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.178767
Printed all double excitations greater than 0.089680
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= 0.625728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312094 8.492500
2 0.626785 17.055698
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= 0.626785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312091 8.492423
2 0.626778 17.055496
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.771991691627775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4363 %
Double Excitation Contribution : 7.5637 %
||T1||/||T2|| : 3.4959
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 | | 0.940266 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056476 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.160182 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101325 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.192288
Printed all double excitations greater than 0.055004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9892 %
Double Excitation Contribution : 6.0108 %
||T1||/||T2|| : 3.9543
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 | | 0.956983 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.062258 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.055445 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.064888 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.053662 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.050471 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193896
Printed all double excitations greater than 0.049034
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313037 8.518161
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313034 8.518102
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.085735153009693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6315 %
Double Excitation Contribution : 7.3685 %
||T1||/||T2|| : 3.5456
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 | | 0.941267 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.055891 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.157640 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.099511 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.192490
Printed all double excitations greater than 0.054290
*******************************************************************************
--------------------------
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= 0.745155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2650823495 7.2132576605
2 0.6142042704 16.7133483853
3 0.7189814265 19.5644798354
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.133687290102046
@@ 6 2 -108.784565369234841
@@ 6 3 -108.679788213170255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3604 %
Double Excitation Contribution (+/-): 0.3078 % / 1.3318 %
||T1||/||T2|| : 7.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.965898 |
| 6 1 | 2 2 | 18 | | 0.210268 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033488 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058909 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031905 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.026126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2057 %
Double Excitation Contribution (+/-): 0.3476 % / 1.4467 %
||T1||/||T2|| : 7.3981
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 | | 0.964741 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030737 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027738 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029356 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.0572 %
Double Excitation Contribution (+/-): 9.0410 % / 44.9018 %
||T1||/||T2|| : 0.9240
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 | | -0.571018 |
| 6 1 | 1 1 | 1 | | 0.188837 |
| 6 1 | 2 2 | 18 | | 0.260207 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.406601 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.278105 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.442014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.135731
Printed all double excitations greater than 0.146892
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= 0.718981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265175 7.215770
2 0.614425 16.719367
3 0.719744 19.585237
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= 0.719744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265174 7.215740
2 0.614421 16.719248
3 0.719731 19.584874
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.679038731837437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3634 %
Double Excitation Contribution (+/-): 0.3072 % / 1.3294 %
||T1||/||T2|| : 7.7524
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 | | 0.965911 |
| 6 1 | 2 2 | 18 | | 0.210290 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033461 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058838 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031865 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.026082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2105 %
Double Excitation Contribution (+/-): 0.3467 % / 1.4429 %
||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 2 | 1 1 | 33 | | 0.964747 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030635 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027676 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029296 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198202
Printed all double excitations greater than 0.026755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.5240 %
Double Excitation Contribution (+/-): 8.7362 % / 43.7398 %
||T1||/||T2|| : 0.9516
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 | | -0.579098 |
| 6 1 | 1 1 | 1 | | 0.186728 |
| 6 1 | 2 2 | 18 | | 0.271186 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.400840 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.273206 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.435467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.137875
Printed all double excitations greater than 0.144881
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= 0.614421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265541 7.225750
2 0.615260 16.742063
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= 0.615260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265540 7.225719
2 0.615255 16.741945
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.783514456351142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3774 %
Double Excitation Contribution (+/-): 0.3048 % / 1.3178 %
||T1||/||T2|| : 7.7865
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 | | 0.965975 |
| 6 1 | 2 2 | 18 | | 0.210337 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033334 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058460 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031644 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2327 %
Double Excitation Contribution (+/-): 0.3431 % / 1.4242 %
||T1||/||T2|| : 7.4555
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 | | 0.964753 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030089 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027440 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.028938 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026588
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266634 7.255494
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266633 7.255460
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.132136399265278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4158 %
Double Excitation Contribution (+/-): 0.2980 % / 1.2862 %
||T1||/||T2|| : 7.8818
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 | | 0.966156 |
| 6 1 | 2 2 | 18 | | 0.210453 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032982 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057441 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031069 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025173
*******************************************************************************
--------------------------
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= 0.761809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3116510663 8.4804569032
2 0.6256279181 17.0242016528
3 0.7508366852 20.4313055199
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.087118573387301
@@ 7 2 -108.773141721505638
@@ 7 3 -108.647932954436428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3329 %
Double Excitation Contribution : 7.6671 %
||T1||/||T2|| : 3.4703
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 | | 0.939730 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056765 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.102291 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.161524 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.192180
Printed all double excitations greater than 0.055379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9104 %
Double Excitation Contribution : 6.0896 %
||T1||/||T2|| : 3.9270
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 | | 0.956602 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.062616 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054513 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.050911 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056072 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060949 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193815
Printed all double excitations greater than 0.049354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6221 %
Double Excitation Contribution : 20.3779 %
||T1||/||T2|| : 1.9767
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 | | -0.574038 |
| 7 1 | 1 1 | 1 | | -0.228084 |
| 7 1 | 2 2 | 18 | | 0.633250 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.099175 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.281192 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.191186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.178462
Printed all double excitations greater than 0.090284
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= 0.750837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311689 8.481481
2 0.625728 17.026919
3 0.750935 20.433989
Converged root to diff. -0.000099 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.647834335250664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3417 %
Double Excitation Contribution : 7.6583 %
||T1||/||T2|| : 3.4724
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 | | 0.939776 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056741 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.102220 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.161408 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.192189
Printed all double excitations greater than 0.055347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9163 %
Double Excitation Contribution : 6.0837 %
||T1||/||T2|| : 3.9291
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 | | 0.956632 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.062591 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054462 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.050871 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056020 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060899 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193821
Printed all double excitations greater than 0.049330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8938 %
Double Excitation Contribution : 20.1062 %
||T1||/||T2|| : 1.9934
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 | | -0.573461 |
| 7 1 | 1 1 | 1 | | -0.226387 |
| 7 1 | 2 2 | 18 | | 0.636446 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.098360 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.278537 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.189088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.178767
Printed all double excitations greater than 0.089680
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= 0.625728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312094 8.492500
2 0.626785 17.055698
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= 0.626785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312091 8.492423
2 0.626778 17.055496
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.771991691627747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4363 %
Double Excitation Contribution : 7.5637 %
||T1||/||T2|| : 3.4959
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 | | 0.940266 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056476 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101325 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.160182 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.192288
Printed all double excitations greater than 0.055004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9892 %
Double Excitation Contribution : 6.0108 %
||T1||/||T2|| : 3.9543
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 | | 0.956983 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.062258 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.053662 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.050471 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.055445 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060350 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.064888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193896
Printed all double excitations greater than 0.049034
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313037 8.518161
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313034 8.518102
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.085735153009693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6315 %
Double Excitation Contribution : 7.3685 %
||T1||/||T2|| : 3.5456
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 | | 0.941267 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.055891 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.099511 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.157640 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.192490
Printed all double excitations greater than 0.054290
*******************************************************************************
--------------------------
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= 0.745155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2650823495 7.2132576605
2 0.6142042704 16.7133483853
3 0.7189814265 19.5644798354
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.133687290102046
@@ 7 2 -108.784565369234826
@@ 7 3 -108.679788213170255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3604 %
Double Excitation Contribution (+/-): 0.3078 % / 1.3318 %
||T1||/||T2|| : 7.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.965898 |
| 7 1 | 2 2 | 18 | | 0.210268 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031905 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058909 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033488 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2057 %
Double Excitation Contribution (+/-): 0.3476 % / 1.4467 %
||T1||/||T2|| : 7.3981
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 | | 0.964741 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030737 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029356 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027738 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026790
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.0572 %
Double Excitation Contribution (+/-): 9.0410 % / 44.9018 %
||T1||/||T2|| : 0.9240
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 | | -0.571018 |
| 7 1 | 1 1 | 1 | | 0.188837 |
| 7 1 | 2 2 | 18 | | 0.260207 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.278105 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.406601 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.442014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9314
Printed all single excitations greater than 0.135731
Printed all double excitations greater than 0.146892
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= 0.718981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265175 7.215770
2 0.614425 16.719367
3 0.719744 19.585237
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= 0.719744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265174 7.215740
2 0.614421 16.719248
3 0.719731 19.584874
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.679038731837437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3634 %
Double Excitation Contribution (+/-): 0.3072 % / 1.3294 %
||T1||/||T2|| : 7.7524
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 | | 0.965911 |
| 7 1 | 2 2 | 18 | | 0.210290 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031865 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058838 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033461 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2105 %
Double Excitation Contribution (+/-): 0.3467 % / 1.4429 %
||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 3 | 1 1 | 41 | | 0.964747 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030635 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029296 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027676 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198202
Printed all double excitations greater than 0.026755
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.5240 %
Double Excitation Contribution (+/-): 8.7362 % / 43.7398 %
||T1||/||T2|| : 0.9516
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 | | -0.579098 |
| 7 1 | 1 1 | 1 | | 0.186728 |
| 7 1 | 2 2 | 18 | | 0.271186 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.273206 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.400840 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.435467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9320
Printed all single excitations greater than 0.137875
Printed all double excitations greater than 0.144881
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= 0.614421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265541 7.225750
2 0.615260 16.742063
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= 0.615260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265540 7.225719
2 0.615255 16.741945
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.783514456351114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3774 %
Double Excitation Contribution (+/-): 0.3048 % / 1.3178 %
||T1||/||T2|| : 7.7865
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 | | 0.965975 |
| 7 1 | 2 2 | 18 | | 0.210337 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031644 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058460 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033334 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2327 %
Double Excitation Contribution (+/-): 0.3431 % / 1.4242 %
||T1||/||T2|| : 7.4555
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 | | 0.964753 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030089 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.028938 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027440 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026588
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266634 7.255494
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266633 7.255460
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.132136399265292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4158 %
Double Excitation Contribution (+/-): 0.2980 % / 1.2862 %
||T1||/||T2|| : 7.8818
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 | | 0.966156 |
| 7 1 | 2 2 | 18 | | 0.210453 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031069 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057441 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032982 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025173
*******************************************************************************
--------------------------
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= 0.805187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3162728028 8.6062207519
2 0.3320888614 9.0365976006
3 0.7892924258 21.4777394538
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.082496836846445
@@ 8 2 -109.066680778192634
@@ 8 3 -108.609477213789489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2507 %
Double Excitation Contribution : 2.7493 %
||T1||/||T2|| : 5.9476
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 | | 0.681583 |
| 7 2 | 1 1 | 17 | | -0.681583 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008443 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008443 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010661 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006859 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.009023 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018735 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.012916 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011375 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011176 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007446 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008941 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006773 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008191 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011781 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020423 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012734 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011176 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009780 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012315 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008585 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011604 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008126 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018735 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.012916 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011375 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011176 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007446 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012315 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008585 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008941 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006773 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008191 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011604 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008126 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010661 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006859 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.009023 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011781 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020423 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012734 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011176 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009780 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007528 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.008280 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008745 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019819 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009585 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008185 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015168 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008185 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009362 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019819 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009585 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009362 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009438 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008705 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008973 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015168 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.011074 |
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006724 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.011074 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006724 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020988 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020988 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013685 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013685 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009087 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007528 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.008280 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008745 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015168 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008185 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015168 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008185 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019819 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009585 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009362 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019819 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009585 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009362 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009438 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008705 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008973 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020988 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.011074 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006724 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.011074 |
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006724 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020988 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013685 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013685 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009087 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010661 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006859 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011176 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008919 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009753 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009021 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014311 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008956 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007392 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008594 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.009023 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011176 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010739 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012315 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010902 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006864 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008392 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008585 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.006736 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017261 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011648 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010661 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006859 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011176 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.006736 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017261 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008956 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011648 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009021 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008594 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.009023 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011176 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008919 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010739 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012315 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010902 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006864 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008392 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008585 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009753 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014311 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.006632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7854 %
Double Excitation Contribution : 4.2146 %
||T1||/||T2|| : 4.7673
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 | | 0.678948 |
| 7 2 | 1 1 | 17 | | 0.678948 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.068778 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.047635 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.068778 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.047635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195740
Printed all double excitations greater than 0.041059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1356 %
Double Excitation Contribution : 10.8644 %
||T1||/||T2|| : 2.8643
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 | | 0.651632 |
| 7 2 | 2 1 | 18 | | 0.651749 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.078276 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.078286 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.068168 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.068178 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.095170 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.069393 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.075013 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.075002 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.069378 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.095159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.188823
Printed all double excitations greater than 0.065922
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= 0.789292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316420 8.610221
2 0.332252 9.041034
3 0.789445 21.481893
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= 0.789445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316418 8.610185
2 0.332250 9.040994
3 0.789444 21.481857
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.609325892666206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2510 %
Double Excitation Contribution : 2.7490 %
||T1||/||T2|| : 5.9479
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 | | 0.681579 |
| 7 2 | 1 1 | 17 | | -0.681579 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008444 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008444 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010659 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006859 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.009020 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018737 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.012929 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011383 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011176 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007454 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008940 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006777 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008191 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011784 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020432 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012740 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011176 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009787 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012313 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008584 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011602 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008126 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018737 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.012929 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011383 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011176 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007454 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012313 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008584 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008940 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006777 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008191 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011602 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008126 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010659 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006859 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.009020 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011784 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020432 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012740 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011176 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009787 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007528 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.008279 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008745 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019815 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009585 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008186 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015163 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008186 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009361 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019815 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009585 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009361 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009435 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008701 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008972 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015163 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.011074 |
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006723 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.011074 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006723 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020984 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020984 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013685 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013685 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009084 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007528 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.008279 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008745 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015163 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008186 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015163 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008186 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019815 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009585 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009361 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019815 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009585 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009361 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009435 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008701 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008972 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020984 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.011074 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006723 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.011074 |
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006723 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020984 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013685 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013685 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009084 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010659 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006859 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011176 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008928 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009767 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009019 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014303 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008954 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007390 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008584 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.009020 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011176 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010728 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012313 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010892 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006862 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008387 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008584 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.006715 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017270 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011641 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010659 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006859 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011176 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.006715 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017270 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008954 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011641 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009019 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008584 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.009020 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011176 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008928 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010728 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012313 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010892 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006862 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008387 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008584 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009767 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014303 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.006632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7887 %
Double Excitation Contribution : 4.2113 %
||T1||/||T2|| : 4.7692
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 | | 0.678950 |
| 7 2 | 1 1 | 17 | | 0.678950 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.068682 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.047599 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.068682 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.047599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195743
Printed all double excitations greater than 0.041043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1670 %
Double Excitation Contribution : 10.8330 %
||T1||/||T2|| : 2.8690
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 | | 0.651744 |
| 7 2 | 2 1 | 18 | | 0.651856 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.078200 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.078210 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.067978 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.067988 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.094987 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.069183 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.074907 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.074895 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.069170 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.094975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.188857
Printed all double excitations greater than 0.065827
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= 0.332250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319867 8.704025
2 0.336039 9.144075
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= 0.336039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319845 8.703420
2 0.336014 9.143405
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.062755660931728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2586 %
Double Excitation Contribution : 2.7414 %
||T1||/||T2|| : 5.9563
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 | | 0.681379 |
| 7 2 | 1 1 | 17 | | -0.681379 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008439 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008439 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006638 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006638 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010604 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006851 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008923 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018905 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013202 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011612 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011152 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007614 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008931 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006829 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008208 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011915 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020586 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012915 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011152 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009912 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012240 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008563 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011608 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008160 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018905 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013202 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011612 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011152 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007614 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012240 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008563 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008931 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006829 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008208 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011608 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008160 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010604 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006851 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008923 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011915 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020586 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012915 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011152 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009912 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007521 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.008244 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008744 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019702 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009574 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008188 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015003 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008188 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009349 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019702 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009574 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009349 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009345 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008588 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008916 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015003 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.011053 |
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006724 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.011053 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006724 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020860 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020860 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013666 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013666 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009036 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007521 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.008244 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008744 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015003 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008188 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015003 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008188 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019702 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009574 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009349 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019702 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009574 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009349 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009345 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008588 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008916 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020860 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.011053 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006724 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.011053 |
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006724 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020860 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013666 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013666 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009036 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010604 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006851 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011152 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009092 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010090 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008976 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014144 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008927 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007365 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008306 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008923 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011152 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006794 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010425 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012240 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010661 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006808 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008288 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008563 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017474 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011466 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010604 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006851 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011152 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006794 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017474 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008927 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011466 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008976 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008306 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008923 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011152 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009092 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010425 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012240 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010661 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006808 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008288 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008563 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010090 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014144 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197240
Printed all double excitations greater than 0.006623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8793 %
Double Excitation Contribution : 4.1207 %
||T1||/||T2|| : 4.8237
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 | | 0.679054 |
| 7 2 | 1 1 | 17 | | 0.679054 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.065907 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.046910 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.065907 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.046910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195836
Printed all double excitations greater than 0.040599
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319942 8.706071
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.078827425679265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2587 %
Double Excitation Contribution : 2.7413 %
||T1||/||T2|| : 5.9565
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 | | 0.681376 |
| 7 2 | 1 1 | 17 | | -0.681376 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008441 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008441 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006638 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006638 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010603 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006851 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008923 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018910 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013203 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011615 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011152 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007618 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008931 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006831 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008208 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011918 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020587 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012918 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011152 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009915 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012240 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008562 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011608 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008159 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018910 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013203 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011615 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011152 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007618 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012240 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008562 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008931 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006831 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008208 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011608 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008159 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010603 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006851 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008923 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011918 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020587 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012918 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011152 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009915 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007521 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.008243 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008745 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019700 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009574 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008189 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015001 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008189 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009349 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019700 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009574 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009349 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009343 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008585 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008915 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015001 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.011052 |
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006723 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.011052 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006723 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020860 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020860 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013667 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013667 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009036 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007521 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.008243 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008745 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015001 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008189 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015001 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008189 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019700 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009574 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009349 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019700 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009574 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009349 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009343 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008585 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008915 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020860 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.011052 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006723 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.011052 |
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006723 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020860 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013667 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013667 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009036 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010603 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006851 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011152 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009098 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010090 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008974 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014138 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008925 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007364 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008299 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008923 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011152 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006800 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010423 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012240 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010655 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006807 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008285 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008562 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017474 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011461 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010603 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006851 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011152 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006800 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017474 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008925 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011461 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008974 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008299 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008923 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011152 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009098 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010423 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012240 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010655 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006807 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008285 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008562 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010090 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014138 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197240
Printed all double excitations greater than 0.006623
*******************************************************************************
--------------------------
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= 0.799107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2793185215 7.6006436066
2 0.3084387436 8.3930451566
3 0.7291242887 19.8404811569
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.119451118098638
@@ 8 2 -109.090330896065325
@@ 8 3 -108.669645350929102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2834 %
Double Excitation Contribution (+/-): 0.1183 % / 0.5982 %
||T1||/||T2|| : 11.7707
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 | | 0.684398 |
| 7 2 | 1 1 | 17 | | 0.684398 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004364 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004364 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003489 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003489 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005167 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006096 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004473 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005717 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004310 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009907 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007956 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006739 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004286 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005167 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006096 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004473 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005717 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004310 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005850 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009907 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004221 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007956 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005001 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006739 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004286 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003682 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004234 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004409 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010151 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004896 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004083 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004624 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004531 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003694 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004828 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004290 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003399 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004954 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004245 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004337 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007505 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009556 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004130 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005021 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005577 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003410 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004626 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.012305 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004346 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004379 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010304 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006779 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004251 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003682 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004234 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004409 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003694 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007505 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004083 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004290 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003399 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010151 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004896 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004828 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004954 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004245 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004337 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004624 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004531 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010304 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005021 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005577 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004626 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.012305 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004346 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003410 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004379 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006779 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009556 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004130 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004251 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004750 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005457 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003430 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004434 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006826 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004303 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003662 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003689 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004458 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005744 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005097 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006223 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003536 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005466 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004235 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004278 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006909 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006027 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004750 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005457 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003430 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005001 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005744 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006909 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006027 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004303 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003689 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004458 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005097 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006223 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003536 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005466 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004235 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004278 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005850 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004221 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004434 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006826 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.003386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7636 %
Double Excitation Contribution (+/-): 0.1461 % / 1.0903 %
||T1||/||T2|| : 8.9375
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 | | -0.686365 |
| 7 2 | 1 1 | 17 | | 0.686365 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.035341 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.024211 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.035341 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.024211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4492 %
Double Excitation Contribution (+/-): 0.8135 % / 95.7373 %
||T1||/||T2|| : 0.1890
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 | | -0.100901 |
| 6 3 | 2 1 | 34 | | -0.040618 |
| 7 2 | 2 1 | 18 | | -0.040620 |
| 8 1 | 1 2 | 9 | | 0.133035 |
| 8 1 | 2 2 | 10 | | 0.047846 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.660028 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.660028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.037144
Printed all double excitations greater than 0.196521
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= 0.729124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279803 7.613841
2 0.309081 8.410515
3 0.731393 19.902213
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= 0.731393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279790 7.613463
2 0.309064 8.410056
3 0.731325 19.900360
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.667444836495207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2847 %
Double Excitation Contribution (+/-): 0.1180 % / 0.5973 %
||T1||/||T2|| : 11.7815
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 | | 0.684357 |
| 7 2 | 1 1 | 17 | | 0.684357 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004363 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004363 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003490 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003490 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005178 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006114 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004484 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005709 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004308 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009897 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007965 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006745 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004294 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005178 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006114 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004484 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005709 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004308 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005811 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009897 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004208 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007965 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004982 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006745 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004294 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003681 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004231 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004409 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010137 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004895 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004083 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004613 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004515 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003693 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004826 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004288 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003397 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004947 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004237 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004334 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007488 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009529 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004121 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005021 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005574 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003408 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004598 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.012281 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004339 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004373 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010289 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006776 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004247 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003681 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004231 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004409 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003693 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007488 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004083 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004288 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003397 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010137 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004895 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004826 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004947 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004237 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004334 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004613 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004515 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010289 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005021 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005574 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004598 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.012281 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004339 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003408 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004373 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006776 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009529 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004121 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004247 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004744 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005451 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003429 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004451 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006806 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004297 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003657 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003671 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004448 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005743 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005077 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006215 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003521 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005447 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004225 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004276 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006860 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006041 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004744 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005451 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003429 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004982 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005743 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006860 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006041 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004297 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003671 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004448 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005077 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006215 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003521 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005447 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004225 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004276 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005811 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004208 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004451 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006806 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.003383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7699 %
Double Excitation Contribution (+/-): 0.1457 % / 1.0844 %
||T1||/||T2|| : 8.9607
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 | | -0.686346 |
| 7 2 | 1 1 | 17 | | 0.686346 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.035053 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.024134 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.035053 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.024134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5162 %
Double Excitation Contribution (+/-): 0.8084 % / 95.6754 %
||T1||/||T2|| : 0.1909
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 | | -0.102113 |
| 6 3 | 2 1 | 34 | | -0.041857 |
| 7 2 | 2 1 | 18 | | -0.041857 |
| 8 1 | 1 2 | 9 | | 0.133777 |
| 8 1 | 2 2 | 10 | | 0.047914 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.659742 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.659742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.037503
Printed all double excitations greater than 0.196452
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= 0.309064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282169 7.678212
2 0.312214 8.495769
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= 0.312214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282156 7.677849
2 0.312198 8.495329
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.086572042653998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2919 %
Double Excitation Contribution (+/-): 0.1160 % / 0.5921 %
||T1||/||T2|| : 11.8412
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 | | 0.684165 |
| 7 2 | 1 1 | 17 | | 0.684165 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004355 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004355 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003492 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003492 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005228 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006188 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004531 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005670 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004299 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009847 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007993 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006771 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004325 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005228 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006188 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004531 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005670 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004299 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005613 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009847 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004146 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007993 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004883 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006771 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004325 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003677 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004217 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004406 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010064 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004887 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004081 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004544 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004441 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003681 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004816 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004274 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003384 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004905 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004189 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004317 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007399 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009394 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004077 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005018 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005556 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | 0.003376 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003395 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004459 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.012157 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004303 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004337 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010210 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006760 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004225 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003677 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004217 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004406 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003681 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007399 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004081 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004274 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003384 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010064 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004887 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004816 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004905 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004189 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004317 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004544 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004441 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010210 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005018 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005556 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | -0.003376 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004459 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.012157 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004303 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003395 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004337 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006760 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009394 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004077 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004225 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004713 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005415 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003425 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004519 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006710 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004267 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003637 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003571 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004397 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005734 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004977 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006170 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003434 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005346 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004173 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004266 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006620 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006095 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004713 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005415 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003425 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004883 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005734 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006620 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006095 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004267 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003571 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004397 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004977 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006170 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003434 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005346 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004173 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004266 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005613 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004146 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004519 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006710 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8016 %
Double Excitation Contribution (+/-): 0.1434 % / 1.0551 %
||T1||/||T2|| : 9.0798
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 | | -0.686260 |
| 7 2 | 1 1 | 17 | | 0.686260 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.033669 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.023795 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.033669 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.023795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021895
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282296 7.681659
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282295 7.681643
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 -109.116474435385769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2923 %
Double Excitation Contribution (+/-): 0.1159 % / 0.5918 %
||T1||/||T2|| : 11.8448
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 | | 0.684159 |
| 7 2 | 1 1 | 17 | | 0.684159 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004355 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004355 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003491 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003491 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005230 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006190 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004532 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005668 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004298 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009844 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007993 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006772 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004327 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005230 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006190 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004532 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005668 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004298 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005601 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009844 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004144 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007993 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004878 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006772 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004327 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003676 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004216 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004406 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010061 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004887 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004081 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004539 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004438 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003681 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004815 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004272 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003384 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004903 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004187 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004316 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007395 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009388 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004075 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005017 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005554 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | 0.003376 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003394 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004454 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.012152 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004302 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004335 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010206 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006760 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004224 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003676 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004216 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004406 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003681 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007395 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004081 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004272 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003384 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010061 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004887 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004815 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004903 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004187 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004316 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004539 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004438 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010206 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005017 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005554 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | -0.003376 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004454 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.012152 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004302 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003394 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004335 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006760 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009388 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004075 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004224 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004711 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005413 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003424 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004521 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006703 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004265 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003635 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003565 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004395 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005734 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004973 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006169 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003428 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005340 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004170 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004266 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006608 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006097 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004711 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005413 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003424 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004878 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005734 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006608 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006097 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004265 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003565 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004395 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004973 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006169 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003428 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005340 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004170 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004266 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005601 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004144 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004521 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006703 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003365
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9670813572
Total MP2 energy: -109.3868918783
Total CC2 energy: -109.3961973373
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5722176 | 15.57083 | 125587.240 | 94.14 |
| ^1Ag | 2 | 0.6753665 | 18.37766 | 148225.816 | 95.56 |
| ^1Ag | 3 | 0.6823358 | 18.56730 | 149755.402 | 96.95 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5381020 | 14.64250 | 118099.744 | 98.17 |
| ^3Ag | 2 | 0.6589967 | 17.93221 | 144633.050 | 98.86 |
| ^3Ag | 3 | 0.6670849 | 18.15230 | 146408.217 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5017118 | 13.65227 | 110113.020 | 91.42 |
| ^1B3u | 2 | 0.6135696 | 16.69608 | 134662.950 | 96.69 |
| ^1B3u | 3 | 0.6323949 | 17.20834 | 138794.632 | 94.50 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4110612 | 11.18554 | 90217.501 | 98.21 |
| ^3B3u | 2 | 0.5928345 | 16.13185 | 130112.124 | 98.90 |
| ^3B3u | 3 | 0.6304874 | 17.15644 | 138375.990 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5017118 | 13.65227 | 110113.020 | 91.42 |
| ^1B2u | 2 | 0.6135696 | 16.69608 | 134662.950 | 96.69 |
| ^1B2u | 3 | 0.6323949 | 17.20834 | 138794.632 | 94.50 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4110612 | 11.18554 | 90217.501 | 98.21 |
| ^3B2u | 2 | 0.5928345 | 16.13185 | 130112.124 | 98.90 |
| ^3B2u | 3 | 0.6304874 | 17.15644 | 138375.990 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6823360 | 18.56731 | 149755.452 | 96.46 |
| ^1B1g | 2 | 0.6875846 | 18.71013 | 150907.370 | 96.70 |
| ^1B1g | 3 | 0.9642919 | 26.23972 | 211637.617 | 94.57 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6758065 | 18.38963 | 148322.379 | 99.03 |
| ^3B1g | 2 | 0.6879920 | 18.72121 | 150996.792 | 98.92 |
| ^3B1g | 3 | 0.9596849 | 26.11436 | 210626.497 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3617850 | 9.84467 | 79402.618 | 97.63 |
| ^1B1u | 2 | 0.5376949 | 14.63142 | 118010.391 | 97.03 |
| ^1B1u | 3 | 0.5833055 | 15.87255 | 128020.764 | 94.05 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2618768 | 7.12603 | 57475.314 | 99.48 |
| ^3B1u | 2 | 0.3028796 | 8.24177 | 66474.394 | 99.45 |
| ^3B1u | 3 | 0.5662048 | 15.40722 | 124267.586 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3176193 | 8.64286 | 69709.374 | 94.99 |
| ^1B2g | 2 | 0.6528252 | 17.76428 | 143278.567 | 96.38 |
| ^1B2g | 3 | 0.7585993 | 20.64254 | 166493.311 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2740823 | 7.45816 | 60154.101 | 98.72 |
| ^3B2g | 2 | 0.6400410 | 17.41640 | 140472.768 | 98.87 |
| ^3B2g | 3 | 0.7507584 | 20.42918 | 164772.425 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3176193 | 8.64286 | 69709.374 | 94.99 |
| ^1B3g | 2 | 0.6528252 | 17.76428 | 143278.567 | 96.38 |
| ^1B3g | 3 | 0.7585993 | 20.64254 | 166493.311 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2740823 | 7.45816 | 60154.101 | 98.72 |
| ^3B3g | 2 | 0.6400410 | 17.41640 | 140472.768 | 98.87 |
| ^3B3g | 3 | 0.7507584 | 20.42918 | 164772.425 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3402787 | 9.25945 | 74682.541 | 97.99 |
| ^1Au | 2 | 0.3617850 | 9.84467 | 79402.623 | 97.63 |
| ^1Au | 3 | 0.8218190 | 22.36283 | 180368.416 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3028792 | 8.24176 | 66474.302 | 99.45 |
| ^3Au | 2 | 0.3391622 | 9.22907 | 74437.495 | 99.27 |
| ^3Au | 3 | 0.8149051 | 22.17470 | 178850.989 | 98.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8239797646
2 ^1Ag -108.7208308215
3 ^1Ag -108.7138615122
1 ^3Ag -108.8580953074
2 ^3Ag -108.7372006688
3 ^3Ag -108.7291124097
1 ^1B3u -108.8944855001
2 ^1B3u -108.7826277830
3 ^1B3u -108.7638024552
1 ^3B3u -108.9851361522
2 ^3B3u -108.8033628745
3 ^3B3u -108.7657099292
1 ^1B2u -108.8944855001
2 ^1B2u -108.7826277830
3 ^1B2u -108.7638024552
1 ^3B2u -108.9851361522
2 ^3B2u -108.8033628745
3 ^3B2u -108.7657099292
1 ^1B1g -108.7138612877
2 ^1B1g -108.7086127600
3 ^1B1g -108.4319053953
1 ^3B1g -108.7203908459
2 ^3B1g -108.7082053247
3 ^3B1g -108.4365123963
1 ^1B1u -109.0344123858
2 ^1B1u -108.8585024262
3 ^1B1u -108.8128918096
1 ^3B1u -109.1343205369
2 ^3B1u -109.0933177079
3 ^3B1u -108.8299925488
1 ^1B2g -109.0785780554
2 ^1B2g -108.7433721450
3 ^1B2g -108.6375979882
1 ^3B2g -109.1221150841
2 ^3B2g -108.7561563060
3 ^3B2g -108.6454389214
1 ^1B3g -109.0785780554
2 ^1B3g -108.7433721450
3 ^1B3g -108.6375979882
1 ^3B3g -109.1221150841
2 ^3B3g -108.7561563060
3 ^3B3g -108.6454389214
1 ^1Au -109.0559186387
2 ^1Au -109.0344123624
3 ^1Au -108.5743783576
1 ^3Au -109.0933181267
2 ^3Au -109.0570351499
3 ^3Au -108.5812922620
Total SCF energy: -108.9670813572
Total RSTAR energy: -109.3961973373
Total CCSD energy: -109.3741447890
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5809589 | 15.80870 | 127505.744 | 93.46 |
| ^1Ag | 2 | 0.6571998 | 17.88332 | 144238.683 | 52.54 |
| ^1Ag | 3 | 0.6617855 | 18.00810 | 145245.122 | 93.59 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5450145 | 14.83060 | 119616.861 | 98.41 |
| ^3Ag | 2 | 0.6478696 | 17.62943 | 142190.937 | 98.78 |
| ^3Ag | 3 | 0.6670732 | 18.15199 | 146405.644 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4864463 | 13.23688 | 106762.625 | 83.15 |
| ^1B3u | 2 | 0.6016334 | 16.37128 | 132043.267 | 95.91 |
| ^1B3u | 3 | 0.6387870 | 17.38228 | 140197.538 | 93.51 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4048935 | 11.01771 | 88863.853 | 97.78 |
| ^3B3u | 2 | 0.5824172 | 15.84838 | 127825.797 | 98.90 |
| ^3B3u | 3 | 0.6290886 | 17.11837 | 138068.979 | 96.07 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4864463 | 13.23688 | 106762.625 | 83.15 |
| ^1B2u | 2 | 0.6016334 | 16.37128 | 132043.267 | 95.91 |
| ^1B2u | 3 | 0.6387870 | 17.38228 | 140197.538 | 93.51 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4048935 | 11.01771 | 88863.853 | 97.78 |
| ^3B2u | 2 | 0.5824172 | 15.84838 | 127825.797 | 98.90 |
| ^3B2u | 3 | 0.6290886 | 17.11837 | 138068.979 | 96.07 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6617854 | 18.00810 | 145245.103 | 91.79 |
| ^1B1g | 2 | 0.6698655 | 18.22797 | 147018.482 | 94.05 |
| ^1B1g | 3 | 0.7675831 | 20.88700 | 168465.027 | 2.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6558821 | 17.84746 | 143949.471 | 92.10 |
| ^3B1g | 2 | 0.6675709 | 18.16553 | 146514.878 | 97.18 |
| ^3B1g | 3 | 0.6732078 | 18.31892 | 147752.039 | 50.11 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3419085 | 9.30380 | 75040.231 | 96.29 |
| ^1B1u | 2 | 0.5365056 | 14.59906 | 117749.376 | 96.23 |
| ^1B1u | 3 | 0.5956652 | 16.20887 | 130733.396 | 94.16 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2367484 | 6.44225 | 51960.261 | 99.41 |
| ^3B1u | 2 | 0.2835138 | 7.71480 | 62224.096 | 99.35 |
| ^3B1u | 3 | 0.5738742 | 15.61591 | 125950.818 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3157117 | 8.59095 | 69290.701 | 94.15 |
| ^1B2g | 2 | 0.6410077 | 17.44271 | 140684.920 | 95.39 |
| ^1B2g | 3 | 0.7618087 | 20.72987 | 167197.689 | 93.31 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2687137 | 7.31207 | 58975.847 | 98.71 |
| ^3B2g | 2 | 0.6282710 | 17.09612 | 137889.540 | 98.69 |
| ^3B2g | 3 | 0.7451550 | 20.27670 | 163542.619 | 97.42 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3157117 | 8.59095 | 69290.701 | 94.15 |
| ^1B3g | 2 | 0.6410077 | 17.44271 | 140684.920 | 95.39 |
| ^1B3g | 3 | 0.7618087 | 20.72987 | 167197.689 | 93.31 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2687137 | 7.31207 | 58975.847 | 98.71 |
| ^3B3g | 2 | 0.6282710 | 17.09612 | 137889.540 | 98.69 |
| ^3B3g | 3 | 0.7451550 | 20.27670 | 163542.619 | 97.42 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3243191 | 8.82517 | 71179.807 | 97.37 |
| ^1Au | 2 | 0.3419087 | 9.30381 | 75040.282 | 96.29 |
| ^1Au | 3 | 0.8051874 | 21.91026 | 176718.208 | 92.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2835136 | 7.71480 | 62224.037 | 99.35 |
| ^3Au | 2 | 0.3176994 | 8.64504 | 69726.962 | 98.97 |
| ^3Au | 3 | 0.7991071 | 21.74481 | 175383.727 | 98.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7931858664
2 ^1Ag -108.7169449889
3 ^1Ag -108.7123593117
1 ^3Ag -108.8291302634
2 ^3Ag -108.7262752048
3 ^3Ag -108.7070715849
1 ^1B3u -108.8876984747
2 ^1B3u -108.7725113914
3 ^1B3u -108.7353577994
1 ^3B3u -108.9692512769
2 ^3B3u -108.7917275998
3 ^3B3u -108.7450562250
1 ^1B2u -108.8876984747
2 ^1B2u -108.7725113914
3 ^1B2u -108.7353577994
1 ^3B2u -108.9692512769
2 ^3B2u -108.7917275998
3 ^3B2u -108.7450562250
1 ^1B1g -108.7123593976
2 ^1B1g -108.7042792890
3 ^1B1g -108.6065616415
1 ^3B1g -108.7182627356
2 ^3B1g -108.7065738807
3 ^3B1g -108.7009369572
1 ^1B1u -109.0322363354
2 ^1B1u -108.8376391534
3 ^1B1u -108.7784796037
1 ^3B1u -109.1373964180
2 ^3B1u -109.0906309431
3 ^3B1u -108.8002706336
1 ^1B2g -109.0584331212
2 ^1B2g -108.7331371224
3 ^1B2g -108.6123360580
1 ^3B2g -109.1054310570
2 ^3B2g -108.7458738108
3 ^3B2g -108.6289897797
1 ^1B3g -109.0584331212
2 ^1B3g -108.7331371224
3 ^1B3g -108.6123360580
1 ^3B3g -109.1054310570
2 ^3B3g -108.7458738108
3 ^3B3g -108.6289897797
1 ^1Au -109.0498257217
2 ^1Au -109.0322361041
3 ^1Au -108.5689573786
1 ^3Au -109.0906312125
2 ^3Au -109.0564453714
3 ^3Au -108.5750377230
Total SCF energy: -108.9670813572
Total RSTAR energy: -109.3741447890
Total CC3 energy: -109.3987696396
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5695336 | 15.49780 | 124998.183 | 66.09 |
| ^1Ag | 2 | 0.5822452 | 15.84370 | 127788.045 | 44.99 |
| ^1Ag | 3 | 0.6450232 | 17.55197 | 141566.222 | 72.61 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5389650 | 14.66598 | 118289.144 | 97.96 |
| ^3Ag | 2 | 0.6365148 | 17.32045 | 139698.850 | 98.17 |
| ^3Ag | 3 | 0.6604990 | 17.97309 | 144962.780 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4717088 | 12.83585 | 103528.115 | 70.79 |
| ^1B3u | 2 | 0.5878451 | 15.99608 | 129017.078 | 94.77 |
| ^1B3u | 3 | 0.6296775 | 17.13440 | 138198.245 | 86.46 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4019003 | 10.93626 | 88206.929 | 96.56 |
| ^3B3u | 2 | 0.5704194 | 15.52190 | 125192.578 | 98.32 |
| ^3B3u | 3 | 0.5728548 | 15.58817 | 125727.085 | 37.97 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4717088 | 12.83585 | 103528.115 | 70.79 |
| ^1B2u | 2 | 0.5878451 | 15.99608 | 129017.078 | 94.77 |
| ^1B2u | 3 | 0.6296775 | 17.13440 | 138198.245 | 86.46 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4019003 | 10.93626 | 88206.929 | 96.56 |
| ^3B2u | 2 | 0.5704194 | 15.52190 | 125192.578 | 98.32 |
| ^3B2u | 3 | 0.5728548 | 15.58817 | 125727.085 | 37.97 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6450225 | 17.55196 | 141566.081 | 60.93 |
| ^1B1g | 2 | 0.6514032 | 17.72558 | 142966.485 | 22.89 |
| ^1B1g | 3 | 0.6545794 | 17.81201 | 143663.571 | 88.57 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5810318 | 15.81068 | 127521.740 | 4.09 |
| ^3B1g | 2 | 0.6201103 | 16.87406 | 136098.478 | 9.76 |
| ^3B1g | 3 | 0.6352341 | 17.28560 | 139417.765 | 43.80 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3360130 | 9.14338 | 73746.321 | 95.88 |
| ^1B1u | 2 | 0.5051840 | 13.74675 | 110875.060 | 95.85 |
| ^1B1u | 3 | 0.5886017 | 16.01667 | 129183.136 | 92.38 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2382772 | 6.48385 | 52295.794 | 99.34 |
| ^3B1u | 2 | 0.2822948 | 7.68163 | 61956.557 | 99.29 |
| ^3B1u | 3 | 0.5669438 | 15.42733 | 124429.787 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3130345 | 8.51810 | 68703.128 | 92.63 |
| ^1B2g | 2 | 0.6267779 | 17.05550 | 137561.858 | 93.99 |
| ^1B2g | 3 | 0.7509353 | 20.43399 | 164811.248 | 79.89 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2666332 | 7.25546 | 58519.232 | 98.42 |
| ^3B2g | 2 | 0.6152552 | 16.74195 | 135032.903 | 98.23 |
| ^3B2g | 3 | 0.7197309 | 19.58487 | 157962.674 | 47.52 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3130345 | 8.51810 | 68703.128 | 92.63 |
| ^1B3g | 2 | 0.6267779 | 17.05550 | 137561.858 | 93.99 |
| ^1B3g | 3 | 0.7509353 | 20.43399 | 164811.248 | 79.89 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2666332 | 7.25546 | 58519.232 | 98.42 |
| ^3B3g | 2 | 0.6152552 | 16.74195 | 135032.903 | 98.23 |
| ^3B3g | 3 | 0.7197309 | 19.58487 | 157962.674 | 47.52 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3199422 | 8.70607 | 70219.199 | 97.26 |
| ^1Au | 2 | 0.3360140 | 9.14341 | 73746.543 | 95.88 |
| ^1Au | 3 | 0.7894437 | 21.48186 | 173262.874 | 89.17 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2822952 | 7.68164 | 61956.635 | 99.29 |
| ^3Au | 2 | 0.3121976 | 8.49533 | 68519.452 | 98.80 |
| ^3Au | 3 | 0.7313248 | 19.90036 | 160507.240 | 3.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8292360052
2 ^1Ag -108.8165244612
3 ^1Ag -108.7537464679
1 ^3Ag -108.8598046362
2 ^3Ag -108.7622548409
3 ^3Ag -108.7382706090
1 ^1B3u -108.9270608353
2 ^1B3u -108.8109245725
3 ^1B3u -108.7690920972
1 ^3B3u -108.9968692941
2 ^3B3u -108.8283502771
3 ^3B3u -108.8259148865
1 ^1B2u -108.9270608353
2 ^1B2u -108.8109245725
3 ^1B2u -108.7690920972
1 ^3B2u -108.9968692941
2 ^3B2u -108.8283502771
3 ^3B2u -108.8259148865
1 ^1B1g -108.7537471068
2 ^1B1g -108.7473663992
3 ^1B1g -108.7441902409
1 ^3B1g -108.8177378358
2 ^3B1g -108.7786593407
3 ^3B1g -108.7635355565
1 ^1B1u -109.0627566763
2 ^1B1u -108.8935856883
3 ^1B1u -108.8101679561
1 ^3B1u -109.1604924697
2 ^3B1u -109.1164747942
3 ^3B1u -108.8318258086
1 ^1B2g -109.0857351530
2 ^1B2g -108.7719916916
3 ^1B2g -108.6478343353
1 ^3B2g -109.1321363993
2 ^3B2g -108.7835144564
3 ^3B2g -108.6790387318
1 ^1B3g -109.0857351530
2 ^1B3g -108.7719916916
3 ^1B3g -108.6478343353
1 ^3B3g -109.1321363993
2 ^3B3g -108.7835144564
3 ^3B3g -108.6790387318
1 ^1Au -109.0788274257
2 ^1Au -109.0627556609
3 ^1Au -108.6093258927
1 ^3Au -109.1164744354
2 ^3Au -109.0865720427
3 ^3Au -108.6674448365
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 55022.534 13855.931
Date and time (Linux) : Sat Jan 25 13:12:17 2020
Host name : nazare021.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 17 minutes 6 seconds
Total wall time used in DALTON: 3 hours 50 minutes 57 seconds
Date and time (Linux) : Sat Jan 25 13:12:17 2020
Host name : nazare021.cluster
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