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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-27.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 23:43:39 2020
Host name : nazare080.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 1.35000000 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 1.3500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3500000000
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: 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 14.292993 0.000000 1.000000 0.000000
IC 14.292993 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 35358.51 MHz ( 1.179433 cm-1)
@ Nuclear repulsion energy : 18.148148148148 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 2.40 seconds
Total CPU time used in HERMIT: 2.58 seconds
Total wall time used in HERMIT: 0.65 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.673981 -1.238035 -0.527111
Huckel EHT eigenvalues for symmetry : 2
-0.597090
Huckel EHT eigenvalues for symmetry : 3
-0.597090
Huckel EHT eigenvalues for symmetry : 5
-15.675137 -0.850721 -0.312615
Huckel EHT eigenvalues for symmetry : 6
-0.420310
Huckel EHT eigenvalues for symmetry : 7
-0.420310
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 23:43:40 2020
Host name : nazare080.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.20 seconds
WALL time used in FORMSUP is 0.20 seconds
@ 1 -108.604312620 2.02D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013262
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.762857210 3.51D-01 -1.59D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009854
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.768852872 7.90D-02 -6.00D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011625
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.769426464 1.66D-02 -5.74D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011009
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.769455485 3.46D-03 -2.90D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011139
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.769456895 4.92D-04 -1.41D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011106
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.769456919 4.65D-05 -2.42D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011109
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.769456919 7.63D-06 -2.35D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011109
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.769456919 8.92D-07 -7.13D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.769456918929 8.92D-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 -15.77492569 -1.26711818 -0.59299068 0.26882974 0.40697617
0.77316056 1.12744913 1.25905411 1.61037875 2.45009554
2.86733651 2.93065616 2.96550423 3.22776058 4.10466038
6.45607556 6.65868223 7.08343149 7.10109470 8.77926066
8.81457107 8.87348455 9.36291730
2 B3u -0.50608025 0.37452258 0.92549334 1.36267123 2.51050260
2.51943722 3.14156314 3.35300590 6.86118227 6.86890121
8.62771445 8.70772563 9.06547779 9.46709530 10.83810212
25.85898362
3 B2u -0.50608025 0.37452258 0.92549334 1.36267123 2.51050260
2.51943722 3.14156314 3.35300590 6.86118227 6.86890121
8.62771445 8.70772563 9.06547779 9.46709530 10.83810212
25.85898362
4 B1g 0.77316056 2.45009554 2.93065616 6.65868223 7.08343149
8.77926066 8.87348455 10.52702269
5 B1u -15.77399507 -0.87517925 0.25468064 0.44889789 0.58836122
1.06056422 1.22237512 1.42543405 2.79655881 2.86206326
3.05604988 3.12355537 3.31729280 4.69703933 5.21786589
6.85774316 7.16281580 7.72666179 8.13682465 8.92101168
9.12592108 9.34366954
6 B2g 0.02290844 0.47156146 1.34331533 1.58004633 2.80254626
3.13923182 3.32830756 4.19063226 7.44614470 8.44417641
8.61468989 8.82615067 9.23649154 10.59947184 14.29331683
26.09788917
7 B3g 0.02290844 0.47156146 1.34331533 1.58004633 2.80254626
3.13923182 3.32830756 4.19063226 7.44614470 8.44417641
8.61468989 8.82615067 9.23649154 10.59947184 14.29331683
26.09788917
8 Au 1.06056422 3.05604988 3.31729280 7.16281580 8.13682465
9.12592108 9.34366954 11.18479882
E(LUMO) : 0.02290844 au (symmetry 6)
- E(HOMO) : -0.50608025 au (symmetry 3)
------------------------------------------
gap : 0.52898868 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.557 0.292
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.769456918929
@ Nuclear repulsion: 18.148148148148
@ Electronic energy: -126.917605067077
@ Final gradient norm: 0.000000892471
Date and time (Linux) : Wed Jan 22 23:43:40 2020
Host name : nazare080.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7088 -0.0074 0.0035 0.0906 -0.0096 -0.0000 0.2187
2 N :s 0.0056 0.6371 0.2245 0.0892 -0.0261 -0.0000 1.2916
3 N :s 0.0013 0.0070 -0.0148 -0.7872 0.1439 0.0000 -1.9425
4 N :s -0.0057 -0.0249 0.0214 -0.2333 0.0995 -0.0000 1.5203
5 N :s -0.0028 -0.0775 0.1500 3.2154 -0.3114 -0.0000 3.7720
6 N :pz -0.0096 -0.1884 0.6751 -0.1186 -0.2075 -0.0000 0.0274
7 N :pz 0.0053 0.0006 -0.0097 0.1137 0.8314 -0.0000 -0.3743
8 N :pz 0.0054 0.0225 -0.0212 -0.5410 -3.6069 0.0000 1.5442
9 N :pz 0.0023 0.0325 -0.0426 0.1612 1.6294 -0.0000 -0.6385
10 N :dxx -0.0006 0.0010 0.0011 -0.0303 0.0041 0.0796 -0.0801
11 N :dyy -0.0006 0.0010 0.0011 -0.0303 0.0041 -0.0796 -0.0801
12 N :dzz -0.0009 0.0035 -0.0020 -0.0297 0.0029 0.0000 -0.0387
13 N :dxx 0.0015 -0.0057 0.0010 -0.0505 -0.0069 -0.3553 -0.0894
14 N :dyy 0.0015 -0.0057 0.0010 -0.0505 -0.0069 0.3553 -0.0894
15 N :dzz 0.0029 0.0050 -0.0134 -0.0679 0.0615 -0.0000 -0.2623
16 N :dxx 0.0004 -0.0008 -0.0079 -0.5842 0.1370 0.3504 -1.3518
17 N :dyy 0.0004 -0.0008 -0.0079 -0.5842 0.1370 -0.3504 -1.3518
18 N :dzz 0.0004 0.0103 -0.0209 -0.5936 0.0846 0.0000 -0.9749
19 N :fxxz -0.0003 -0.0001 0.0001 0.0039 0.0229 -0.0010 -0.0078
20 N :fyyz -0.0003 -0.0001 0.0001 0.0039 0.0229 0.0010 -0.0078
21 N :fzzz -0.0002 -0.0009 0.0009 0.0037 0.0181 -0.0000 -0.0059
22 N :fxxz -0.0002 0.0003 -0.0017 0.0509 0.3885 -0.0011 -0.1697
23 N :fyyz -0.0002 0.0003 -0.0017 0.0509 0.3885 0.0011 -0.1697
24 N :fzzz -0.0003 -0.0029 0.0012 0.0592 0.3902 -0.0000 -0.1697
25 N :g500 -0.0001 0.0004 -0.0000 -0.0091 0.0019 0.0337 -0.0255
26 N :g500 -0.0003 0.0009 -0.0001 -0.0181 0.0038 0.0000 -0.0510
27 N :g500 -0.0005 0.0007 0.0003 -0.0173 0.0043 0.0334 -0.0404
28 N :g500 -0.0001 0.0004 -0.0000 -0.0091 0.0019 -0.0337 -0.0255
29 N :g500 -0.0005 0.0007 0.0003 -0.0173 0.0043 -0.0334 -0.0404
30 N :g500 -0.0003 0.0007 -0.0002 -0.0082 -0.0006 0.0000 -0.0105
Orbital 8 9 10 11 12 13
1 N :s -0.0901 -0.0439 -0.0000 0.0938 0.0000 0.4044
2 N :s -0.5823 -0.2560 -0.0000 0.4438 0.0000 0.8824
3 N :s 0.7031 0.5896 0.0000 -1.0003 -0.0000 -5.1812
4 N :s -1.3855 -1.9636 -0.0000 0.8743 0.0000 8.4033
5 N :s -0.6016 0.1717 -0.0000 1.2292 0.0000 2.8262
6 N :pz -0.4143 0.5074 -0.0000 -0.4244 0.0000 0.0193
7 N :pz -1.4839 2.2587 -0.0000 -0.3169 0.0000 -0.0582
8 N :pz 6.5126 -8.5442 0.0000 1.8993 -0.0000 -0.0435
9 N :pz -1.3125 0.3629 -0.0000 -0.4851 0.0000 0.0533
10 N :dxx -0.0003 -0.0182 0.0504 -0.0781 -0.1830 -0.1562
11 N :dyy -0.0003 -0.0182 -0.0504 -0.0781 0.1830 -0.1562
12 N :dzz 0.0729 0.0744 0.0000 0.0486 -0.0000 -0.1707
13 N :dxx 0.1560 0.1961 -0.3167 0.3681 1.2687 -0.4426
14 N :dyy 0.1560 0.1961 0.3167 0.3681 -1.2687 -0.4426
15 N :dzz -0.1651 -0.2028 -0.0000 -0.9423 0.0000 -0.3115
16 N :dxx 0.0833 -0.0738 0.1192 -0.6648 -0.2707 -1.3228
17 N :dyy 0.0833 -0.0738 -0.1192 -0.6648 0.2707 -1.3228
18 N :dzz 0.8503 0.7606 0.0000 0.1023 -0.0000 -1.5536
19 N :fxxz -0.0405 0.0508 -0.0310 -0.0129 -0.0080 0.0056
20 N :fyyz -0.0405 0.0508 0.0310 -0.0129 0.0080 0.0056
21 N :fzzz -0.0309 0.0476 -0.0000 0.0026 0.0000 0.0051
22 N :fxxz -0.6817 1.0102 0.3175 -0.2096 0.0729 -0.0333
23 N :fyyz -0.6817 1.0102 -0.3175 -0.2096 -0.0729 -0.0333
24 N :fzzz -0.7124 1.0258 -0.0000 -0.1733 0.0000 0.0415
25 N :g500 -0.0008 -0.0070 0.0234 -0.0314 -0.0884 -0.0500
26 N :g500 -0.0015 -0.0139 0.0000 -0.0628 -0.0000 -0.1000
27 N :g500 0.0156 0.0210 0.0236 -0.0193 -0.0824 -0.1055
28 N :g500 -0.0008 -0.0070 -0.0234 -0.0314 0.0884 -0.0500
29 N :g500 0.0156 0.0210 -0.0236 -0.0193 0.0824 -0.1055
30 N :g500 0.0246 0.0249 0.0000 0.0272 -0.0000 -0.0568
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6178 -0.3326 -0.1612 -0.7893 0.2428 0.0000 -0.7203
2 N :px -0.0025 0.8088 0.2072 -2.3199 -0.1763 0.0000 2.0829
3 N :px -0.0312 -3.5174 -0.9343 9.4907 0.8158 -0.0000 -9.1379
4 N :px 0.0259 1.1780 0.1689 -0.8023 -0.1668 0.0000 0.8132
5 N :dxz -0.0045 0.0179 -0.1415 -0.0053 -0.2507 0.0000 -0.0513
6 N :dxz -0.0084 -0.0686 0.5939 0.0398 1.7123 -0.0000 0.4188
7 N :dxz -0.0300 0.0456 -0.7001 0.0802 -0.4672 -0.0000 -0.1359
8 N :fxxx 0.0004 0.0221 0.0042 -0.0570 -0.0141 0.0158 0.0768
9 N :fxyy 0.0004 0.0221 0.0042 -0.0570 -0.0141 -0.0473 0.0768
10 N :fxzz 0.0012 0.0195 0.0087 -0.0528 0.0079 -0.0000 0.0802
11 N :fxxx 0.0026 0.3797 0.0962 -1.0663 -0.0719 -0.1459 1.3328
12 N :fxyy 0.0026 0.3797 0.0962 -1.0663 -0.0719 0.4378 1.3328
13 N :fxzz 0.0076 0.3789 0.0785 -1.0782 -0.3774 0.0000 1.2627
14 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 0.0022 -0.0271
15 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 -0.0065 -0.0271
16 N :g500 -0.0013 0.0085 -0.0573 -0.0049 -0.1241 0.0000 -0.0218
Orbital 8 9 10 11
1 N :px -0.0044 0.0000 -0.4158 -4.0947
2 N :px 0.2410 -0.0000 -0.0641 0.5815
3 N :px -0.8494 -0.0000 1.2243 5.2608
4 N :px 0.0143 -0.0000 0.0215 0.8289
5 N :dxz 0.2174 0.0000 -0.2725 0.2584
6 N :dxz -1.6334 -0.0000 1.6125 -1.0082
7 N :dxz 0.5060 0.0000 -0.1821 0.0826
8 N :fxxx -0.0009 -0.0032 -0.0407 0.1581
9 N :fxyy -0.0009 0.0095 -0.0407 0.1581
10 N :fxzz 0.0395 -0.0000 0.1494 0.0279
11 N :fxxx 0.2426 -0.0080 -0.1298 -0.5284
12 N :fxyy 0.2426 0.0240 -0.1298 -0.5284
13 N :fxzz -0.2340 0.0000 -0.2053 -0.4584
14 N :g500 0.1059 -0.1408 -0.0194 0.1018
15 N :g500 0.1059 0.4224 -0.0194 0.1018
16 N :g500 0.0795 0.0000 -0.3468 0.1040
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6178 -0.3326 -0.1612 -0.7893 0.2428 0.0000 -0.7203
2 N :py -0.0025 0.8088 0.2072 -2.3199 -0.1763 0.0000 2.0829
3 N :py -0.0312 -3.5174 -0.9343 9.4907 0.8158 -0.0000 -9.1379
4 N :py 0.0259 1.1780 0.1689 -0.8023 -0.1668 0.0000 0.8132
5 N :dyz -0.0045 0.0179 -0.1415 -0.0053 -0.2507 0.0000 -0.0513
6 N :dyz -0.0084 -0.0686 0.5939 0.0398 1.7123 -0.0000 0.4188
7 N :dyz -0.0300 0.0456 -0.7001 0.0802 -0.4672 -0.0000 -0.1359
8 N :fxxy 0.0004 0.0221 0.0042 -0.0570 -0.0141 -0.0473 0.0768
9 N :fyyy 0.0004 0.0221 0.0042 -0.0570 -0.0141 0.0158 0.0768
10 N :fyzz 0.0012 0.0195 0.0087 -0.0528 0.0079 0.0000 0.0802
11 N :fxxy 0.0026 0.3797 0.0962 -1.0663 -0.0719 0.4378 1.3328
12 N :fyyy 0.0026 0.3797 0.0962 -1.0663 -0.0719 -0.1459 1.3328
13 N :fyzz 0.0076 0.3789 0.0785 -1.0782 -0.3774 0.0000 1.2627
14 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 -0.0065 -0.0271
15 N :g500 -0.0005 0.0067 -0.0563 -0.0028 -0.1160 0.0022 -0.0271
16 N :g500 -0.0013 0.0085 -0.0573 -0.0049 -0.1241 0.0000 -0.0218
Orbital 8 9 10 11
1 N :py -0.0044 0.0000 -0.4158 -4.0947
2 N :py 0.2410 -0.0000 -0.0641 0.5815
3 N :py -0.8494 -0.0000 1.2243 5.2608
4 N :py 0.0143 -0.0000 0.0215 0.8289
5 N :dyz 0.2174 0.0000 -0.2725 0.2584
6 N :dyz -1.6334 -0.0000 1.6125 -1.0082
7 N :dyz 0.5060 0.0000 -0.1821 0.0826
8 N :fxxy -0.0009 0.0095 -0.0407 0.1581
9 N :fyyy -0.0009 -0.0032 -0.0407 0.1581
10 N :fyzz 0.0395 -0.0000 0.1494 0.0279
11 N :fxxy 0.2426 0.0240 -0.1298 -0.5284
12 N :fyyy 0.2426 -0.0080 -0.1298 -0.5284
13 N :fyzz -0.2340 0.0000 -0.2053 -0.4584
14 N :g500 0.1059 0.4224 -0.0194 0.1018
15 N :g500 0.1059 -0.1408 -0.0194 0.1018
16 N :g500 0.0795 0.0000 -0.3468 0.1040
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1592 0.1009 -0.3659 -0.1642 0.0000 1.0024 2.2503
2 N :dxy -0.7107 -0.6333 2.5373 0.5778 -0.0000 -3.6772 -8.3332
3 N :dxy 0.7009 0.2385 -0.5414 -0.0280 0.0000 0.3138 0.6333
4 N :fxyz -0.0020 -0.0620 -0.0161 -0.0533 -0.0000 -0.7552 0.3410
5 N :fxyz -0.0022 0.6350 0.1458 0.1011 0.0000 0.3016 -0.1577
6 N :g500 0.0673 0.0469 -0.1767 -0.1365 0.2036 0.3701 0.8306
7 N :g500 0.0673 0.0469 -0.1767 -0.1365 -0.2036 0.3701 0.8306
8 N :g500 0.0668 0.0471 -0.1647 0.3661 0.0000 0.3750 0.8914
Orbital 8
1 N :dxy -2.3097
2 N :dxy 13.9894
3 N :dxy -0.7424
5 N :fxyz 0.0190
6 N :g500 -1.5494
7 N :g500 -1.5494
8 N :g500 -1.5672
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7088 -0.0026 0.0335 -0.0729 0.0634 -0.0000 -0.1642
2 N :s 0.0052 0.6890 -0.2014 -0.4210 -0.0376 -0.0000 -0.8876
3 N :s 0.0014 0.0117 -0.0936 0.5587 -1.1214 0.0000 0.8590
4 N :s -0.0044 0.0149 -0.3682 0.9369 -1.2405 0.0000 1.1198
5 N :s -0.0032 -0.0072 -2.1221 -4.4473 14.4600 -0.0000 -0.3675
6 N :pz -0.0093 0.2333 0.2750 0.6798 0.3661 -0.0000 -0.6907
7 N :pz 0.0062 -0.0028 0.0924 -0.0208 -0.1906 -0.0000 -0.0591
8 N :pz 0.0011 -0.0227 -0.1414 -0.0173 0.3817 0.0000 -0.9162
9 N :pz 0.0022 -0.0202 2.2026 0.2755 -5.2695 0.0000 -1.4507
10 N :dxx -0.0006 0.0023 -0.0085 0.0187 -0.0334 0.0809 0.0351
11 N :dyy -0.0006 0.0023 -0.0085 0.0187 -0.0334 -0.0809 0.0351
12 N :dzz -0.0009 0.0017 -0.0215 0.0329 -0.0055 0.0000 0.0900
13 N :dxx 0.0014 -0.0014 -0.0261 0.0442 -0.0509 -0.3620 0.1158
14 N :dyy 0.0014 -0.0014 -0.0261 0.0442 -0.0509 0.3620 0.1158
15 N :dzz 0.0033 -0.0070 0.0713 0.0084 -0.1808 -0.0000 -0.1706
16 N :dxx 0.0005 0.0047 -0.0473 0.5022 -1.1559 0.4770 0.5959
17 N :dyy 0.0005 0.0047 -0.0473 0.5022 -1.1559 -0.4770 0.5959
18 N :dzz 0.0011 0.0017 -0.4248 0.8067 -0.4272 0.0000 2.0349
22 N :fxxz 0.0002 0.0011 0.0445 -0.0174 -0.0651 0.0011 -0.0440
23 N :fyyz 0.0002 0.0011 0.0445 -0.0174 -0.0651 -0.0011 -0.0440
24 N :fzzz 0.0000 0.0012 0.0950 -0.0497 -0.1658 -0.0000 -0.2031
25 N :g500 -0.0001 0.0004 -0.0003 0.0052 -0.0133 0.0329 0.0059
26 N :g500 -0.0003 0.0009 -0.0006 0.0105 -0.0265 0.0000 0.0118
27 N :g500 -0.0004 0.0010 -0.0080 0.0151 -0.0144 0.0338 0.0361
28 N :g500 -0.0001 0.0004 -0.0003 0.0052 -0.0133 -0.0329 0.0059
29 N :g500 -0.0004 0.0010 -0.0080 0.0151 -0.0144 -0.0338 0.0361
30 N :g500 -0.0003 0.0006 -0.0119 0.0124 0.0063 0.0000 0.0445
Orbital 8 9 10 11 12
1 N :s -0.1745 0.0572 -0.0286 0.0000 0.3978
2 N :s -1.1029 0.2756 -0.1074 0.0000 0.9178
3 N :s 2.6041 -0.0761 -2.3236 0.0000 -6.2034
4 N :s -1.6989 -3.8642 4.3497 -0.0000 8.8528
5 N :s -14.9724 -1.6484 7.7048 0.0000 9.4114
6 N :pz 0.2830 -0.4498 0.4525 0.0000 -0.1782
7 N :pz 0.0644 -4.5217 -1.3590 -0.0000 0.3511
8 N :pz 0.9442 20.2483 3.2547 0.0000 -2.4252
9 N :pz 4.4111 1.2022 -3.0768 -0.0000 -1.7973
10 N :dxx 0.0743 0.0001 -0.0232 -0.1526 -0.1690
11 N :dyy 0.0743 0.0001 -0.0232 0.1526 -0.1690
12 N :dzz 0.0117 -0.0931 0.0716 -0.0000 -0.1607
13 N :dxx 0.1365 -0.1155 -0.0066 1.1497 -0.4250
14 N :dyy 0.1365 -0.1155 -0.0066 -1.1497 -0.4250
15 N :dzz 0.4046 0.5253 -0.7910 0.0000 -0.5690
16 N :dxx 2.1178 -0.3121 -1.1904 -0.3552 -2.1904
17 N :dyy 2.1178 -0.3121 -1.1904 0.3552 -2.1904
18 N :dzz 0.3715 -2.9039 0.6401 -0.0000 -1.3798
19 N :fxxz 0.0036 -0.0973 -0.0514 0.0020 0.0175
20 N :fyyz 0.0036 -0.0973 -0.0514 -0.0020 0.0175
21 N :fzzz -0.0065 -0.0856 -0.0199 -0.0000 0.0176
22 N :fxxz -0.0045 -1.6155 -0.5504 -0.0314 0.2579
23 N :fyyz -0.0045 -1.6155 -0.5504 0.0314 0.2579
24 N :fzzz 0.1763 -1.7351 -1.1951 0.0000 0.1561
25 N :g500 0.0295 0.0054 -0.0262 -0.0712 -0.0593
26 N :g500 0.0591 0.0108 -0.0524 -0.0000 -0.1187
27 N :g500 0.0331 -0.0205 0.0062 -0.0775 -0.1141
28 N :g500 0.0295 0.0054 -0.0262 0.0712 -0.0593
29 N :g500 0.0331 -0.0205 0.0062 0.0775 -0.1141
30 N :g500 -0.0110 -0.0603 0.0702 -0.0000 -0.0453
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6701 -0.4262 0.4944 -0.5526 -0.0000 0.4260 0.5910
2 N :px 0.0681 0.9143 1.0326 -2.7461 0.0000 -1.2522 -2.5310
3 N :px -0.3259 -3.9559 -4.2335 11.2193 -0.0000 5.4886 10.8475
4 N :px 0.3366 2.0379 1.3728 -0.7770 0.0000 -1.1575 -0.6131
5 N :dxz 0.0001 -0.0142 -0.1186 -0.0761 -0.0000 0.1395 -0.0965
6 N :dxz 0.0150 0.0811 0.5356 0.3700 0.0000 -1.3197 0.9634
7 N :dxz 0.0085 -0.0950 -1.4435 -1.1968 0.0000 1.2319 -1.3457
8 N :fxxx 0.0024 0.0232 0.0281 -0.0595 0.0155 -0.0538 -0.0705
9 N :fxyy 0.0024 0.0232 0.0281 -0.0595 -0.0465 -0.0538 -0.0705
10 N :fxzz 0.0014 0.0224 0.0137 -0.0688 -0.0000 -0.0204 -0.1069
11 N :fxxx 0.0361 0.4165 0.4746 -1.2159 -0.1587 -0.7756 -1.4744
12 N :fxyy 0.0361 0.4165 0.4746 -1.2159 0.4761 -0.7756 -1.4744
13 N :fxzz 0.0347 0.4357 0.5755 -1.1859 0.0000 -1.1436 -1.0288
14 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 -0.0018 0.0562 -0.0367
15 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 0.0054 0.0562 -0.0367
16 N :g500 -0.0006 -0.0087 -0.0535 -0.0305 -0.0000 0.0898 -0.0580
Orbital 8 9 10
1 N :px 0.1608 0.0000 -0.2115
2 N :px 0.6204 -0.0000 0.1665
3 N :px -2.7356 0.0000 -0.3087
4 N :px -0.2435 -0.0000 -0.3045
5 N :dxz 0.0492 0.0000 0.9380
6 N :dxz 0.2868 -0.0000 -2.5750
7 N :dxz 1.3237 -0.0000 1.0275
8 N :fxxx -0.0068 0.0128 0.0019
9 N :fxyy -0.0068 -0.0383 0.0019
10 N :fxzz 0.0711 0.0000 0.0174
11 N :fxxx 0.3650 0.0046 0.0479
12 N :fxyy 0.3650 -0.0138 0.0479
13 N :fxzz -0.7279 -0.0000 -0.3906
14 N :g500 0.0281 -0.1477 0.0886
15 N :g500 0.0281 0.4432 0.0886
16 N :g500 0.0148 0.0000 0.4818
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6701 -0.4262 0.4944 -0.5526 -0.0000 0.4260 0.5910
2 N :py 0.0681 0.9143 1.0326 -2.7461 0.0000 -1.2522 -2.5310
3 N :py -0.3259 -3.9559 -4.2335 11.2193 -0.0000 5.4886 10.8475
4 N :py 0.3366 2.0379 1.3728 -0.7770 0.0000 -1.1575 -0.6131
5 N :dyz 0.0001 -0.0142 -0.1186 -0.0761 -0.0000 0.1395 -0.0965
6 N :dyz 0.0150 0.0811 0.5356 0.3700 0.0000 -1.3197 0.9634
7 N :dyz 0.0085 -0.0950 -1.4435 -1.1968 0.0000 1.2319 -1.3457
8 N :fxxy 0.0024 0.0232 0.0281 -0.0595 -0.0465 -0.0538 -0.0705
9 N :fyyy 0.0024 0.0232 0.0281 -0.0595 0.0155 -0.0538 -0.0705
10 N :fyzz 0.0014 0.0224 0.0137 -0.0688 0.0000 -0.0204 -0.1069
11 N :fxxy 0.0361 0.4165 0.4746 -1.2159 0.4761 -0.7756 -1.4744
12 N :fyyy 0.0361 0.4165 0.4746 -1.2159 -0.1587 -0.7756 -1.4744
13 N :fyzz 0.0347 0.4357 0.5755 -1.1859 0.0000 -1.1436 -1.0288
14 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 0.0054 0.0562 -0.0367
15 N :g500 -0.0005 -0.0054 -0.0404 -0.0269 -0.0018 0.0562 -0.0367
16 N :g500 -0.0006 -0.0087 -0.0535 -0.0305 -0.0000 0.0898 -0.0580
Orbital 8 9 10
1 N :py 0.1608 -0.0000 -0.2115
2 N :py 0.6204 -0.0000 0.1665
3 N :py -2.7356 0.0000 -0.3087
4 N :py -0.2435 -0.0000 -0.3045
5 N :dyz 0.0492 0.0000 0.9380
6 N :dyz 0.2868 -0.0000 -2.5750
7 N :dyz 1.3237 0.0000 1.0275
8 N :fxxy -0.0068 -0.0383 0.0019
9 N :fyyy -0.0068 0.0128 0.0019
10 N :fyzz 0.0711 0.0000 0.0174
11 N :fxxy 0.3650 -0.0138 0.0479
12 N :fyyy 0.3650 0.0046 0.0479
13 N :fyzz -0.7279 -0.0000 -0.3906
14 N :g500 0.0281 0.4432 0.0886
15 N :g500 0.0281 -0.1477 0.0886
16 N :g500 0.0148 0.0000 0.4818
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1619 0.3051 -0.0430 0.0000 0.5711 0.4532 1.6711
2 N :dxy -0.7239 -2.2994 0.2984 -0.0000 -2.1681 -1.4307 -4.7190
3 N :dxy 0.9540 0.7105 -0.4143 0.0000 0.2792 0.3385 0.5226
4 N :fxyz 0.0013 -0.0040 -0.0827 -0.0000 -0.2535 0.8160 -0.1389
5 N :fxyz 0.0022 0.0629 0.9647 0.0000 -0.0880 -0.6090 0.1729
6 N :g500 0.0657 0.1424 -0.0197 0.2047 0.1439 0.1048 0.4557
7 N :g500 0.0657 0.1424 -0.0197 -0.2047 0.1439 0.1048 0.4557
8 N :g500 0.0676 0.1550 -0.0053 0.0000 0.6874 0.3154 0.2651
Orbital 8
1 N :dxy -3.1658
2 N :dxy 17.1995
3 N :dxy -1.1740
5 N :fxyz -0.0430
6 N :g500 -1.8731
7 N :g500 -1.8731
8 N :g500 -1.7937
Total CPU time used in SIRIUS : 0.61 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Wed Jan 22 23:43:40 2020
Host name : nazare080.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7749
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7740
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 : -109.2928544393031984
Iter. 1: Coupled cluster CC2 energy : -109.2912922905698707
Iter. 2: Coupled cluster CC2 energy : -109.3133776797501753
Iter. 3: Coupled cluster CC2 energy : -109.3195820461907886
Iter. 4: Coupled cluster CC2 energy : -109.3195705901032539
Iter. 5: Coupled cluster CC2 energy : -109.3195890151590817
Iter. 6: Coupled cluster CC2 energy : -109.3196015571327138
Iter. 7: Coupled cluster CC2 energy : -109.3196050957880630
Iter. 8: Coupled cluster CC2 energy : -109.3196058833403015
Iter. 9: Coupled cluster CC2 energy : -109.3196054671428641
Iter. 10: Coupled cluster CC2 energy : -109.3196055021526547
Iter. 11: Coupled cluster CC2 energy : -109.3196054424622758
Iter. 12: Coupled cluster CC2 energy : -109.3196054390554792
CC2 energy converged to within 0.10D-07 is -109.319605439055
Final 2-norm of the CC vector function: 6.45981027D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7694569189
Total MP2 energy: -109.2928544393
Total CC2 energy: -109.3196054391
+--------------------------------------------+
! 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 0.5452270971 14.8363840203
2 0.6483126379 17.6414842774
3 0.6556051847 17.8399245720
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.774378341975691
@@ 1 2 -108.671292801179050
@@ 1 3 -108.664000254317244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9641 %
Double Excitation Contribution : 7.0359 %
||T1||/||T2|| : 3.6350
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 | | 0.947886 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 89 30 | 18401 | 0.062827 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.116394 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.116394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192836
Printed all double excitations greater than 0.053050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2237 %
Double Excitation Contribution : 5.7763 %
||T1||/||T2|| : 4.0388
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 | | -0.681070 |
| 3 3 | 1 1 | 70 | | 0.681070 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.086839 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.082517 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.086839 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.082517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194138
Printed all double excitations greater than 0.048068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5935 %
Double Excitation Contribution : 7.4065 %
||T1||/||T2|| : 3.5358
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 | | -0.599452 |
| 2 2 | 1 1 | 55 | | 0.510962 |
| 3 3 | 1 1 | 70 | | 0.510962 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.067422 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.062048 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.112741 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | -0.067566 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.067422 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.062048 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | -0.067566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192451
Printed all double excitations greater than 0.054430
--------------------------
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 0.5214469659 14.1892937349
2 0.6244616419 16.9924656618
3 0.6449254055 17.5493129968
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.798158473128979
@@ 1 2 -108.695143797168328
@@ 1 3 -108.674680033519053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5175 %
Double Excitation Contribution (+/-): 0.9140 % / 1.5685 %
||T1||/||T2|| : 6.2675
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 | | 0.965349 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.043579 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.043579 |
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.037188 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.056849 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.056849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0275 %
Double Excitation Contribution (+/-): 1.0712 % / 0.9014 %
||T1||/||T2|| : 7.0496
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 | | 0.589314 |
| 3 3 | 1 1 | 70 | | 0.589314 |
| 5 5 | 1 1 | 85 | | 0.447583 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.032695 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.032416 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.032695 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.032416 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.051916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.198018
Printed all double excitations greater than 0.028089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1550 %
Double Excitation Contribution (+/-): 0.3145 % / 1.5305 %
||T1||/||T2|| : 7.2938
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 | | -0.694815 |
| 3 3 | 1 1 | 70 | | 0.694815 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (-) 2470 | 0.031108 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.073352 |
| 7 6 3 2 | 2 1 1 1 | 74 57 | (-) 17213 | 0.034778 |
| 7 6 3 2 | 1 2 1 1 | 73 58 | (-) 17141 | 0.034778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027166
*******************************************************************************
--------------------------
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 0.4623985018 12.5825032912
2 0.5741443154 15.6232615572
3 0.6267422112 17.0545231087
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.857206937232419
@@ 2 2 -108.745461123697567
@@ 2 3 -108.692863227886079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6474 %
Double Excitation Contribution : 15.3526 %
||T1||/||T2|| : 2.3481
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 | | 0.895039 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.180060 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.118666 |
| 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | 0.095142 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.087584 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.220823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.184008
Printed all double excitations greater than 0.078365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0911 %
Double Excitation Contribution : 3.9089 %
||T1||/||T2|| : 4.9581
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 | | 0.972054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070175 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050441 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.047787 |
| 6 5 1 1 | 2 18 2 2 | 18 46 | 17199 | -0.042657 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | 0.047601 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | 0.045020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196052
Printed all double excitations greater than 0.039542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2779 %
Double Excitation Contribution : 6.7221 %
||T1||/||T2|| : 3.7251
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 | | -0.936404 |
| 6 5 | 1 1 | 66 | | 0.193651 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.070115 |
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.061308 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.102455 |
| 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | -0.065432 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.104253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193161
Printed all double excitations greater than 0.051854
*******************************************************************************
--------------------------
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 0.3888434246 10.5809678249
2 0.5558857268 15.1264200896
3 0.6201457527 16.8750243427
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.930762014434777
@@ 2 2 -108.763719712226873
@@ 2 3 -108.699459686364236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7697 %
Double Excitation Contribution (+/-): 0.8215 % / 2.4088 %
||T1||/||T2|| : 5.4733
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 | | 0.966835 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.061271 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.080063 |
| 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | -0.043685 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.043786 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.062248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196743
Printed all double excitations greater than 0.035946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7987 %
Double Excitation Contribution (+/-): 0.3806 % / 0.8207 %
||T1||/||T2|| : 9.0686
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 | | 0.964051 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2624 %
Double Excitation Contribution (+/-): 0.8572 % / 1.8804 %
||T1||/||T2|| : 5.9606
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 | | -0.954988 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.038912 |
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.040974 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.036194 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.038338 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.052901 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.051721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197243
Printed all double excitations greater than 0.033091
*******************************************************************************
--------------------------
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 0.4623985018 12.5825032912
2 0.5741443154 15.6232615572
3 0.6267422112 17.0545231087
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.857206937232419
@@ 3 2 -108.745461123697581
@@ 3 3 -108.692863227886065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6474 %
Double Excitation Contribution : 15.3526 %
||T1||/||T2|| : 2.3481
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 | | 0.895039 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.220823 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.087584 |
| 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | 0.095142 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.118666 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.180060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.184008
Printed all double excitations greater than 0.078365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0911 %
Double Excitation Contribution : 3.9089 %
||T1||/||T2|| : 4.9581
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 | | 0.972054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050441 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070175 |
| 7 6 1 2 | 9 1 1 1 | 9 57 | 18103 | -0.042657 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.047787 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | 0.045020 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | 0.047601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196052
Printed all double excitations greater than 0.039542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2779 %
Double Excitation Contribution : 6.7221 %
||T1||/||T2|| : 3.7251
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 | | -0.936404 |
| 7 5 | 1 1 | 66 | | 0.193651 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.061308 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.070115 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.104253 |
| 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | -0.065432 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.102455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193161
Printed all double excitations greater than 0.051854
*******************************************************************************
--------------------------
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 0.3888434246 10.5809678249
2 0.5558857268 15.1264200896
3 0.6201457527 16.8750243427
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.930762014434777
@@ 3 2 -108.763719712226887
@@ 3 3 -108.699459686364222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7697 %
Double Excitation Contribution (+/-): 0.8215 % / 2.4088 %
||T1||/||T2|| : 5.4733
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 | | 0.966835 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.062248 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.043786 |
| 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | -0.043685 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.080063 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.061271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196743
Printed all double excitations greater than 0.035946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7987 %
Double Excitation Contribution (+/-): 0.3806 % / 0.8207 %
||T1||/||T2|| : 9.0686
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 | | 0.964051 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2624 %
Double Excitation Contribution (+/-): 0.8572 % / 1.8804 %
||T1||/||T2|| : 5.9606
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 | | -0.954988 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.038912 |
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.040974 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.038338 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.036194 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.051721 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.052901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197243
Printed all double excitations greater than 0.033091
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6483121996 17.6414723519
2 0.6546329558 17.8134688773
3 0.9620967101 26.1799832269
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.671293239432885
@@ 4 2 -108.664972483237690
@@ 4 3 -108.357508728909991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4736 %
Double Excitation Contribution : 7.5264 %
||T1||/||T2|| : 3.5052
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 | | 0.674711 |
| 3 2 | 1 1 | 17 | | 0.674720 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.093110 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.059372 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.078980 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.078976 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.093106 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.059371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.192326
Printed all double excitations greater than 0.054869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1929 %
Double Excitation Contribution : 6.8071 %
||T1||/||T2|| : 3.7001
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 | | -0.677463 |
| 3 2 | 1 1 | 17 | | 0.677476 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.080245 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.054539 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.080246 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.080241 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.080242 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.054547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.193073
Printed all double excitations greater than 0.052181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7536 %
Double Excitation Contribution : 7.2464 %
||T1||/||T2|| : 3.5777
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 | | 0.959384 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.093868 |
| 7 5 2 1 | 9 18 1 1 | 25 18 | 20475 | -0.068494 |
| 6 5 3 1 | 9 18 1 1 | 41 18 | 20491 | -0.068494 |
| 8 1 1 5 | 6 12 1 1 | 6 100 | 25048 | 0.068806 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.104016 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.104016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.192617
Printed all double excitations greater than 0.053838
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6449276567 17.5493742531
2 0.6544870074 17.8094974196
3 0.9607593568 26.1435919919
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.674677782392649
@@ 4 2 -108.665118431625316
@@ 4 3 -108.358846082229647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1555 %
Double Excitation Contribution (+/-): 0.3145 % / 1.5300 %
||T1||/||T2|| : 7.2949
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 | | 0.694833 |
| 3 2 | 1 1 | 17 | | 0.694800 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.040242 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.027685 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.033078 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.033079 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.040243 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.027691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8512 %
Double Excitation Contribution (+/-): 0.3276 % / 1.8213 %
||T1||/||T2|| : 6.7481
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 | | 0.694211 |
| 3 2 | 1 1 | 17 | | -0.694205 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.048453 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.030787 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.033776 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.033776 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.048450 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.030789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197840
Printed all double excitations greater than 0.029318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5493 %
Double Excitation Contribution (+/-): 0.7316 % / 1.7191 %
||T1||/||T2|| : 6.3091
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 | | 0.978848 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.040432 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.040432 |
| 7 5 2 1 | 9 18 1 1 | 25 18 | (-) 20475 | 0.033286 |
| 6 5 3 1 | 9 18 1 1 | 41 18 | (-) 20491 | 0.033286 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.051983 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.051983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197534
Printed all double excitations greater than 0.031309
*******************************************************************************
--------------------------
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. 73
Start vector guessed from diagonal
... selected element no. 57
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 0.2747278381 7.4757247551
2 0.3997406162 10.8774954918
3 0.5401420257 14.6980121884
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.044877600977742
@@ 5 2 -108.919864822853128
@@ 5 3 -108.779463413386665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1539 %
Double Excitation Contribution : 2.8461 %
||T1||/||T2|| : 5.8426
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 | | -0.690076 |
| 7 3 | 1 1 | 73 | | 0.690076 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.040320 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.040320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4616 %
Double Excitation Contribution : 3.5384 %
||T1||/||T2|| : 5.2212
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 | | -0.387640 |
| 5 1 | 2 2 | 30 | | -0.363794 |
| 6 2 | 1 1 | 57 | | 0.568322 |
| 7 3 | 1 1 | 73 | | 0.568322 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.043379 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.043379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.196430
Printed all double excitations greater than 0.037621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5415 %
Double Excitation Contribution : 6.4585 %
||T1||/||T2|| : 3.8057
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 | | 0.893889 |
| 6 2 | 1 1 | 57 | | 0.216657 |
| 7 3 | 1 1 | 73 | | 0.216657 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.052322 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.079741 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.105041 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.105041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.193434
Printed all double excitations greater than 0.050827
*******************************************************************************
--------------------------
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. 73
Start vector guessed from diagonal
... selected element no. 57
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 0.1653245586 4.4987100834
2 0.2086973600 5.6789440469
3 0.4568902622 12.4326164657
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.154280880454763
@@ 5 2 -109.110908079041764
@@ 5 3 -108.862715176884834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3699 %
Double Excitation Contribution (+/-): 0.2153 % / 0.4147 %
||T1||/||T2|| : 12.5585
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 | | 0.689915 |
| 7 3 | 1 1 | 73 | | 0.689915 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003354 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003354 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.003201 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006564 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006268 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005665 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.003201 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006564 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006268 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005665 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.013522 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.006472 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008119 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.011436 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.006477 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007401 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003375 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.009641 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.011436 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.011106 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.006477 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007859 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007401 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.004563 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007570 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005756 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003643 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003206 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003300 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003457 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.013522 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.006472 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008119 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003375 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003443 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003443 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004986 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003597 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003717 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003717 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008669 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003542 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003480 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005440 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008669 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005440 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003572 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007261 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.004160 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.005386 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.007136 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005065 |
| 5 1 2 2 | 4 3 1 1 | 36 33 | (+) 15572 | 0.003451 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003482 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005026 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008692 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006284 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003561 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008692 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006284 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006777 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003991 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.004013 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004986 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003597 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008669 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003717 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005440 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008669 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003542 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003480 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005440 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003572 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003717 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008692 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006284 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004160 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.005386 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.007136 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.005065 |
| 7 1 1 3 | 4 3 2 1 | 20 41 | (+) 22943 | 0.003451 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006777 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003561 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003991 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.004013 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003482 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005026 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008692 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006284 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007261 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.009641 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.011106 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007859 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.004563 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007570 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005756 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003643 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003206 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003300 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199369
Printed all double excitations greater than 0.003175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3300 %
Double Excitation Contribution (+/-): 0.1635 % / 0.5065 %
||T1||/||T2|| : 12.1764
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 | | 0.693357 |
| 7 3 | 1 1 | 73 | | -0.693357 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.003482 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006636 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006557 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005728 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.003482 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006636 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.006557 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005728 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.013922 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.006757 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008233 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.010748 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.013055 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.008671 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.005326 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003339 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009012 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006701 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003346 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004249 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003783 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003856 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004236 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.010862 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.010748 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007713 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.013055 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007534 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.008671 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.005326 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009012 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006701 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004249 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003783 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003856 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004236 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.013922 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.006757 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008233 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003339 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003346 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004903 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003612 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003290 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008568 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003723 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003588 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005418 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003704 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008127 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.004378 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.005364 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.007451 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005036 |
| 5 1 2 2 | 4 3 1 1 | 36 33 | (+) 15572 | 0.003511 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003850 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003927 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005552 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008380 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006166 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003326 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004903 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003612 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003290 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008568 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003723 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003588 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005418 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003704 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003326 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004378 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.005364 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.007451 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005036 |
| 7 1 1 3 | 4 3 2 1 | 20 41 | (+) 22943 | -0.003511 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003850 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003927 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005552 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008380 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006166 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008127 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004726 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004134 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.004083 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004567 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.004222 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004726 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004134 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.010862 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007713 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.007534 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.004083 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004567 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.004222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3271 %
Double Excitation Contribution (+/-): 0.5631 % / 1.1098 %
||T1||/||T2|| : 7.6665
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 | | 0.838839 |
| 5 1 | 2 2 | 30 | | 0.475108 |
| 5 1 | 3 2 | 31 | | 0.212109 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043861 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043861 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.034658 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.034658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025868
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2420970925 6.5877969990
2 0.5295410629 14.4095453183
3 0.6762221163 18.4009398187
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.077508346596446
@@ 6 2 -108.790064376126551
@@ 6 3 -108.643383322724759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0860 %
Double Excitation Contribution : 5.9140 %
||T1||/||T2|| : 3.9886
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 | | 0.957453 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.073828 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125193 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.103658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193996
Printed all double excitations greater than 0.048637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0787 %
Double Excitation Contribution : 2.9213 %
||T1||/||T2|| : 5.7647
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 | | 0.871979 |
| 5 2 | 2 1 | 34 | | 0.401188 |
| 5 2 | 3 1 | 35 | | 0.201855 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.007534 |
| 5 2 1 1 | 17 1 1 1 | 17 1 | 17 | -0.013153 |
| 5 2 1 1 | 19 1 1 1 | 19 1 | 19 | 0.009733 |
| 5 2 1 1 | 4 1 2 1 | 32 1 | 32 | -0.009522 |
| 5 2 1 1 | 5 1 2 1 | 33 1 | 33 | 0.016413 |
| 5 2 1 1 | 6 1 2 1 | 34 1 | 34 | -0.006938 |
| 5 2 1 1 | 11 1 2 1 | 39 1 | 39 | 0.008004 |
| 5 2 1 1 | 24 2 1 1 | 24 2 | 139 | 0.007325 |
| 5 2 1 1 | 4 2 2 1 | 32 2 | 147 | 0.012119 |
| 5 2 1 1 | 3 6 1 2 | 3 21 | 2303 | -0.010231 |
| 5 2 1 1 | 4 6 1 2 | 4 21 | 2304 | -0.009801 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.016085 |
| 6 2 2 1 | 2 1 1 1 | 58 1 | 58 | 0.016413 |
| 6 2 2 1 | 4 1 1 1 | 60 1 | 60 | 0.008004 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.030168 |
| 6 2 2 1 | 11 1 1 1 | 67 1 | 67 | -0.009940 |
| 7 2 3 1 | 12 6 1 2 | 84 21 | 2384 | -0.010698 |
| 7 2 3 1 | 13 6 1 2 | 85 21 | 2385 | -0.016625 |
| 7 2 3 1 | 15 6 1 2 | 87 21 | 2387 | 0.009635 |
| 1 2 5 1 | 26 1 1 1 | 114 1 | 114 | 0.007325 |
| 1 2 5 1 | 26 5 1 2 | 114 20 | 2299 | -0.012115 |
| 1 2 5 1 | 27 5 1 2 | 115 20 | 2300 | -0.016731 |
| 1 2 5 1 | 1 6 1 2 | 89 21 | 2389 | -0.007139 |
| 1 2 5 1 | 2 6 1 2 | 90 21 | 2390 | -0.008032 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.008574 |
| 1 2 5 1 | 6 8 1 2 | 94 23 | 2624 | -0.007330 |
| 5 1 1 2 | 25 10 2 1 | 53 40 | 4538 | 0.007829 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.033479 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.008477 |
| 5 1 1 2 | 6 11 2 1 | 34 41 | 4634 | 0.007553 |
| 5 1 1 2 | 22 11 2 1 | 50 41 | 4650 | -0.009682 |
| 5 1 1 2 | 25 11 2 1 | 53 41 | 4653 | 0.008012 |
| 5 1 1 2 | 27 11 2 1 | 55 41 | 4655 | -0.008747 |
| 5 1 1 2 | 16 12 1 1 | 16 42 | 4731 | 0.007397 |
| 5 1 1 2 | 21 12 2 1 | 49 42 | 4764 | 0.014289 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | 5867 | -0.016109 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | 5868 | -0.019058 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | 5870 | 0.015528 |
| 5 1 1 2 | 7 22 1 1 | 7 52 | 5872 | -0.009307 |
| 5 1 1 2 | 8 22 1 1 | 8 52 | 5873 | -0.009686 |
| 6 1 2 2 | 14 10 1 1 | 70 40 | 4555 | 0.007222 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.023099 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | -0.019215 |
| 7 1 3 2 | 12 10 1 1 | 84 40 | 4569 | 0.014180 |
| 7 1 3 2 | 14 10 1 1 | 86 40 | 4571 | -0.020795 |
| 7 1 3 2 | 15 10 1 1 | 87 40 | 4572 | -0.018733 |
| 7 1 3 2 | 16 10 1 1 | 88 40 | 4573 | -0.007684 |
| 7 1 3 2 | 3 11 1 1 | 75 41 | 4675 | -0.008371 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.019451 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | 5949 | 0.007143 |
| 1 1 5 2 | 1 10 1 1 | 89 40 | 4574 | 0.020263 |
| 1 1 5 2 | 2 10 1 1 | 90 40 | 4575 | 0.007360 |
| 1 1 5 2 | 3 10 1 1 | 91 40 | 4576 | -0.010591 |
| 1 1 5 2 | 4 10 1 1 | 92 40 | 4577 | -0.009317 |
| 1 1 5 2 | 21 10 1 1 | 109 40 | 4594 | 0.011265 |
| 1 1 5 2 | 27 11 1 1 | 115 41 | 4715 | -0.007456 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.020466 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | -0.015726 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | 9400 | 0.019490 |
| 6 1 1 1 | 3 2 1 1 | 3 2 | 9401 | 0.006899 |
| 6 1 1 1 | 15 3 2 1 | 31 3 | 9512 | -0.007902 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.020720 |
| 6 1 1 1 | 3 18 1 2 | 3 45 | 12970 | 0.007715 |
| 6 1 1 1 | 4 18 1 2 | 4 45 | 12971 | -0.007975 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.033997 |
| 6 1 1 1 | 2 18 2 2 | 18 45 | 12985 | -0.008397 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.008814 |
| 6 1 1 1 | 5 18 2 2 | 21 45 | 12988 | -0.010686 |
| 6 1 1 1 | 16 19 1 2 | 16 46 | 13066 | 0.020883 |
| 6 1 1 1 | 2 19 2 2 | 18 46 | 13068 | 0.012081 |
| 6 1 1 1 | 15 19 2 2 | 31 46 | 13081 | 0.017494 |
| 6 1 1 1 | 3 20 2 2 | 19 47 | 13152 | 0.012653 |
| 6 1 1 1 | 6 20 2 2 | 22 47 | 13155 | 0.008600 |
| 6 1 1 1 | 5 22 2 2 | 21 49 | 13320 | 0.009012 |
| 6 1 1 1 | 7 24 2 2 | 23 51 | 13488 | 0.007108 |
| 6 1 1 1 | 10 24 2 2 | 26 51 | 13491 | 0.007301 |
| 5 1 2 1 | 23 1 1 1 | 55 1 | 9370 | -0.008575 |
| 5 1 2 1 | 24 1 1 1 | 56 1 | 9371 | 0.007597 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.020167 |
| 5 1 2 1 | 20 23 1 1 | 52 23 | 11193 | 0.009112 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.015517 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.022133 |
| 5 1 2 1 | 15 17 1 2 | 47 44 | 12931 | -0.015912 |
| 5 1 2 1 | 13 18 1 2 | 45 45 | 13012 | 0.007185 |
| 5 1 2 1 | 16 18 1 2 | 48 45 | 13015 | -0.008189 |
| 5 1 2 1 | 1 19 1 2 | 33 46 | 13083 | 0.009725 |
| 5 1 2 1 | 13 20 1 2 | 45 47 | 13178 | 0.015354 |
| 5 1 2 1 | 15 20 1 2 | 47 47 | 13180 | 0.009904 |
| 5 1 2 1 | 28 20 1 2 | 60 47 | 13193 | 0.013690 |
| 5 1 2 1 | 18 23 1 2 | 50 50 | 13432 | -0.009549 |
| 5 1 2 1 | 17 24 1 2 | 49 51 | 13514 | 0.008217 |
| 5 1 2 1 | 19 24 1 2 | 51 51 | 13516 | 0.006975 |
| 8 1 3 1 | 2 20 1 2 | 62 47 | 13195 | 0.007873 |
| 8 1 3 1 | 4 24 1 2 | 64 51 | 13529 | 0.007778 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.021846 |
| 2 1 5 1 | 3 17 1 2 | 71 44 | 12955 | 0.009276 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | 13039 | 0.009594 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | 13040 | 0.012589 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | 13044 | -0.008006 |
| 2 1 5 1 | 7 20 1 2 | 75 47 | 13208 | 0.007129 |
| 2 1 5 1 | 9 22 1 2 | 77 49 | 13376 | -0.007987 |
| 2 1 5 1 | 12 22 1 2 | 80 49 | 13379 | -0.009118 |
| 2 1 5 1 | 11 24 1 2 | 79 51 | 13544 | 0.008378 |
| 2 2 5 2 | 15 1 1 1 | 83 55 | 13880 | 0.007123 |
| 6 3 1 3 | 12 15 2 1 | 28 84 | 16232 | -0.007123 |
| 2 3 5 3 | 14 13 1 1 | 82 82 | 16120 | 0.009012 |
| 6 5 1 5 | 11 11 1 1 | 11 95 | 17128 | -0.007694 |
| 7 4 1 1 | 1 1 2 1 | 17 1 | 18628 | -0.007445 |
| 8 3 1 1 | 8 11 1 2 | 8 26 | 24501 | -0.009844 |
| 8 3 1 1 | 4 13 2 2 | 12 28 | 24617 | 0.013662 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.023415 |
| 7 3 2 1 | 3 10 1 2 | 19 25 | 24456 | -0.008964 |
| 7 3 2 1 | 2 11 1 2 | 18 26 | 24511 | 0.008533 |
| 7 3 2 1 | 3 12 1 2 | 19 27 | 24568 | -0.007471 |
| 6 3 3 1 | 7 9 1 2 | 39 24 | 24420 | 0.013441 |
| 6 3 3 1 | 8 9 1 2 | 40 24 | 24421 | -0.007120 |
| 6 3 3 1 | 9 9 1 2 | 41 24 | 24422 | 0.007256 |
| 6 3 3 1 | 11 11 1 2 | 43 26 | 24536 | -0.017657 |
| 6 3 3 1 | 1 12 1 2 | 33 27 | 24582 | 0.007495 |
| 4 3 5 1 | 1 9 1 2 | 49 24 | 24430 | -0.010525 |
| 4 3 5 1 | 2 10 1 2 | 50 25 | 24487 | 0.007277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197057
Printed all double excitations greater than 0.006837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7379 %
Double Excitation Contribution : 5.2621 %
||T1||/||T2|| : 4.2431
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 | | -0.398429 |
| 5 2 | 2 1 | 34 | | 0.871237 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.091233 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | 0.045887 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.080817 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | 0.049144 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | 0.050549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194667
Printed all double excitations greater than 0.045878
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2060993953 5.6082498306
2 0.4875431970 13.2667252516
3 0.6633936639 18.0518598712
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.113506043768155
@@ 6 2 -108.832062242089805
@@ 6 3 -108.656211775140378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3966 %
Double Excitation Contribution (+/-): 0.4989 % / 1.1045 %
||T1||/||T2|| : 7.8336
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 | | 0.977399 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (+) 2415 | 0.026277 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.028193 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.039716 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.050840 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.039619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2357 %
Double Excitation Contribution (+/-): 0.1903 % / 0.5740 %
||T1||/||T2|| : 11.3950
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 | | 0.825117 |
| 5 2 | 2 1 | 34 | | 0.480859 |
| 5 2 | 3 1 | 35 | | 0.245033 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005896 |
| 5 2 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004183 |
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007101 |
| 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | -0.003925 |
| 5 2 1 1 | 24 2 1 1 | 24 2 | (-) 139 | -0.003638 |
| 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.006170 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.008973 |
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007101 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004678 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012296 |
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003831 |
| 7 2 3 1 | 12 6 1 2 | 84 21 | (-) 2384 | -0.003666 |
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.007950 |
| 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | 0.005012 |
| 1 2 5 1 | 26 1 1 1 | 114 1 | (-) 114 | -0.003638 |
| 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | -0.003814 |
| 1 2 5 1 | 2 6 1 2 | 90 21 | (-) 2390 | -0.004086 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.007369 |
| 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | -0.003728 |
| 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | -0.003876 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.015259 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.004680 |
| 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | -0.003708 |
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | -0.007068 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.005525 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.007486 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.010141 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.010084 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | 0.006237 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | 0.008362 |
| 5 1 1 2 | 7 22 1 1 | 7 52 | (+) 5872 | -0.004172 |
| 5 1 1 2 | 7 22 1 1 | 7 52 | (-) 5872 | -0.004784 |
| 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.005360 |
| 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.005250 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.008193 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.004733 |
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.005625 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.006005 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | -0.004166 |
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.005984 |
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.010116 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.009278 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | 0.003822 |
| 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | 0.006622 |
| 1 1 5 2 | 3 10 1 1 | 91 40 | (-) 4576 | -0.004205 |
| 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.005283 |
| 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | 0.003600 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.005950 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.007040 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | -0.003668 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | -0.004905 |
| 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.004038 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.008977 |
| 6 1 1 1 | 3 2 1 1 | 3 2 | (-) 9401 | 0.004199 |
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.003634 |
| 6 1 1 1 | 16 17 1 2 | 16 44 | (+) 12900 | -0.003636 |
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.003716 |
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004403 |
| 6 1 1 1 | 3 17 2 2 | 19 44 | (+) 12903 | 0.003964 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.007820 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | 0.004766 |
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | -0.004788 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.006928 |
| 6 1 1 1 | 5 18 2 2 | 21 45 | (-) 12988 | 0.004702 |
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | -0.004325 |
| 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | -0.004315 |
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | -0.008129 |
| 6 1 1 1 | 3 20 2 2 | 19 47 | (+) 13152 | 0.005420 |
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005923 |
| 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.005320 |
| 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.004040 |
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004108 |
| 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | -0.003662 |
| 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | -0.003745 |
| 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | 0.003814 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.009974 |
| 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | 0.006172 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.006362 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.008730 |
| 5 1 2 1 | 15 17 1 2 | 47 44 | (-) 12931 | 0.006596 |
| 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | 0.004267 |
| 5 1 2 1 | 16 18 1 2 | 48 45 | (-) 13015 | 0.004114 |
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | -0.004758 |
| 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | -0.006833 |
| 5 1 2 1 | 18 19 1 2 | 50 46 | (+) 13100 | 0.003830 |
| 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | -0.004640 |
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | -0.006521 |
| 5 1 2 1 | 17 24 1 2 | 49 51 | (-) 13514 | -0.003551 |
| 8 1 3 1 | 2 20 1 2 | 62 47 | (-) 13195 | -0.003878 |
| 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003964 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.012241 |
| 2 1 5 1 | 3 17 1 2 | 71 44 | (-) 12955 | -0.004843 |
| 2 1 5 1 | 4 17 1 2 | 72 44 | (-) 12956 | 0.004687 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | 0.005527 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | -0.004597 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | 0.007256 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | -0.005816 |
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.007844 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | 0.004697 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.004217 |
| 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | -0.005826 |
| 2 1 5 1 | 13 18 1 2 | 81 45 | (+) 13048 | 0.003583 |
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007434 |
| 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | 0.004210 |
| 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | 0.004686 |
| 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | -0.003818 |
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004108 |
| 6 5 1 5 | 11 11 1 1 | 11 95 | (-) 17128 | -0.003617 |
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004403 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.008732 |
| 7 3 1 2 | 5 11 2 1 | 21 27 | (+) 20790 | 0.004090 |
| 8 3 2 2 | 8 14 1 1 | 40 30 | (+) 21058 | -0.003659 |
| 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | -0.005419 |
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | -0.006050 |
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | -0.006882 |
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.005056 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010934 |
| 7 3 2 1 | 3 10 1 2 | 19 25 | (+) 24456 | 0.003844 |
| 7 3 2 1 | 3 10 1 2 | 19 25 | (-) 24456 | 0.004185 |
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | -0.004140 |
| 7 3 2 1 | 2 11 1 2 | 18 26 | (-) 24511 | -0.003958 |
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | 0.003774 |
| 6 3 3 1 | 7 9 1 2 | 39 24 | (-) 24420 | -0.003579 |
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.008080 |
| 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.005098 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.003732 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003868 |
| 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.004038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.003497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2038 %
Double Excitation Contribution (+/-): 0.5392 % / 1.2570 %
||T1||/||T2|| : 7.3941
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 | | -0.500106 |
| 5 2 | 2 1 | 34 | | 0.808544 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.035307 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | 0.035433 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.040513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026804
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2420970925 6.5877969990
2 0.5295410629 14.4095453183
3 0.6762221163 18.4009398187
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.077508346596446
@@ 7 2 -108.790064376126566
@@ 7 3 -108.643383322724773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0860 %
Double Excitation Contribution : 5.9140 %
||T1||/||T2|| : 3.9886
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 | | 0.957453 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.073828 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.103658 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.193996
Printed all double excitations greater than 0.048637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0787 %
Double Excitation Contribution : 2.9213 %
||T1||/||T2|| : 5.7647
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 | | 0.871979 |
| 5 3 | 2 1 | 42 | | 0.401188 |
| 5 3 | 3 1 | 43 | | 0.201855 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 1 1 1 | 1 1 | 1 | -0.007534 |
| 5 3 1 1 | 17 1 1 1 | 17 1 | 17 | -0.013153 |
| 5 3 1 1 | 19 1 1 1 | 19 1 | 19 | 0.009733 |
| 5 3 1 1 | 3 1 2 1 | 31 1 | 31 | 0.016413 |
| 5 3 1 1 | 5 1 2 1 | 33 1 | 33 | 0.008004 |
| 5 3 1 1 | 12 1 2 1 | 40 1 | 40 | -0.009522 |
| 5 3 1 1 | 13 1 2 1 | 41 1 | 41 | -0.016413 |
| 5 3 1 1 | 14 1 2 1 | 42 1 | 42 | -0.006938 |
| 5 3 1 1 | 19 1 2 1 | 47 1 | 47 | -0.008004 |
| 5 3 1 1 | 7 2 1 1 | 7 2 | 122 | -0.007325 |
| 5 3 1 1 | 4 2 2 1 | 32 2 | 147 | 0.012119 |
| 5 3 1 1 | 7 6 1 2 | 7 21 | 2307 | -0.012115 |
| 5 3 1 1 | 8 6 1 2 | 8 21 | 2308 | -0.016731 |
| 5 3 1 1 | 11 6 1 2 | 11 21 | 2311 | -0.010231 |
| 5 3 1 1 | 12 6 1 2 | 12 21 | 2312 | -0.009801 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.016085 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.030168 |
| 6 3 2 1 | 11 1 1 1 | 67 1 | 67 | -0.009940 |
| 1 3 5 1 | 24 1 1 1 | 112 1 | 112 | 0.007325 |
| 1 3 5 1 | 4 6 1 2 | 92 21 | 2392 | -0.010698 |
| 1 3 5 1 | 5 6 1 2 | 93 21 | 2393 | -0.016625 |
| 1 3 5 1 | 7 6 1 2 | 95 21 | 2395 | 0.009635 |
| 1 3 5 1 | 9 6 1 2 | 97 21 | 2397 | -0.007139 |
| 1 3 5 1 | 10 6 1 2 | 98 21 | 2398 | -0.008032 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.008574 |
| 1 3 5 1 | 14 8 1 2 | 102 23 | 2632 | -0.007330 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.023099 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | -0.019215 |
| 5 1 1 3 | 8 14 1 1 | 8 52 | 5873 | -0.014180 |
| 5 1 1 3 | 10 14 1 1 | 10 52 | 5875 | -0.020795 |
| 5 1 1 3 | 11 14 1 1 | 11 52 | 5876 | -0.018733 |
| 5 1 1 3 | 12 14 1 1 | 12 52 | 5877 | 0.007684 |
| 5 1 1 3 | 13 14 1 1 | 13 52 | 5878 | 0.020263 |
| 5 1 1 3 | 14 14 1 1 | 14 52 | 5879 | -0.007360 |
| 5 1 1 3 | 15 14 1 1 | 15 52 | 5880 | -0.010591 |
| 5 1 1 3 | 16 14 1 1 | 16 52 | 5881 | -0.009317 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.033479 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.008477 |
| 5 1 1 3 | 3 15 2 1 | 31 53 | 6011 | -0.007456 |
| 5 1 1 3 | 27 15 2 1 | 55 53 | 6035 | -0.007397 |
| 6 1 2 3 | 5 3 1 1 | 61 41 | 4661 | 0.007143 |
| 6 1 2 3 | 9 14 1 1 | 65 52 | 5930 | 0.007553 |
| 7 1 3 3 | 12 13 1 1 | 84 51 | 5834 | 0.007829 |
| 7 1 3 3 | 7 14 1 1 | 79 52 | 5944 | -0.008371 |
| 7 1 3 3 | 8 15 1 1 | 80 53 | 6060 | 0.014289 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.020466 |
| 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | -0.015726 |
| 1 1 5 3 | 6 2 1 1 | 94 40 | 4579 | -0.016109 |
| 1 1 5 3 | 7 2 1 1 | 95 40 | 4580 | -0.019058 |
| 1 1 5 3 | 9 2 1 1 | 97 40 | 4582 | 0.015528 |
| 1 1 5 3 | 11 2 1 1 | 99 40 | 4584 | -0.009307 |
| 1 1 5 3 | 12 2 1 1 | 100 40 | 4585 | -0.009686 |
| 1 1 5 3 | 13 13 1 1 | 101 51 | 5851 | 0.007222 |
| 1 1 5 3 | 25 13 1 1 | 113 51 | 5863 | 0.011265 |
| 1 1 5 3 | 1 14 1 1 | 89 52 | 5954 | 0.009682 |
| 1 1 5 3 | 4 14 1 1 | 92 52 | 5957 | 0.008012 |
| 1 1 5 3 | 6 14 1 1 | 94 52 | 5959 | -0.008747 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.019451 |
| 6 4 1 1 | 16 1 2 1 | 32 1 | 9347 | -0.007445 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | 13882 | 0.019490 |
| 7 1 1 1 | 3 2 1 1 | 3 2 | 13883 | 0.006899 |
| 7 1 1 1 | 15 3 2 1 | 31 3 | 13994 | -0.007902 |
| 7 1 1 1 | 1 18 2 2 | 17 45 | 17466 | 0.009012 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.020167 |
| 5 1 3 1 | 12 23 1 1 | 52 23 | 15675 | 0.009112 |
| 5 1 3 1 | 6 19 1 2 | 46 46 | 17578 | -0.007123 |
| 3 1 5 1 | 2 1 1 1 | 70 1 | 13867 | -0.008575 |
| 3 1 5 1 | 3 1 1 1 | 71 1 | 13868 | 0.007597 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.015517 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.022133 |
| 7 2 1 2 | 14 1 2 1 | 30 55 | 18309 | -0.015912 |
| 7 2 1 2 | 1 2 1 1 | 1 56 | 18363 | -0.008397 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.008814 |
| 7 2 1 2 | 4 2 1 1 | 4 56 | 18366 | -0.010686 |
| 7 2 1 2 | 12 2 2 1 | 28 56 | 18390 | 0.007185 |
| 7 2 1 2 | 15 2 2 1 | 31 56 | 18393 | -0.008189 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | 18446 | 0.009725 |
| 7 2 1 2 | 14 3 1 1 | 14 57 | 18459 | 0.020883 |
| 7 2 1 2 | 16 3 1 1 | 16 57 | 18461 | 0.012081 |
| 7 2 1 2 | 2 4 1 1 | 2 58 | 18530 | 0.012653 |
| 7 2 1 2 | 5 4 1 1 | 5 58 | 18533 | 0.008600 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | 18556 | 0.013690 |
| 7 2 1 2 | 14 4 2 1 | 30 58 | 18558 | 0.007873 |
| 7 2 1 2 | 4 6 1 1 | 4 60 | 18698 | -0.009012 |
| 7 2 1 2 | 6 8 1 1 | 6 62 | 18866 | 0.007108 |
| 7 2 1 2 | 9 8 1 1 | 9 62 | 18869 | 0.007301 |
| 7 2 1 2 | 16 8 2 1 | 32 62 | 18892 | 0.007778 |
| 8 2 2 2 | 1 7 1 1 | 33 61 | 18810 | -0.009549 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.020720 |
| 5 2 3 2 | 14 1 1 1 | 54 55 | 18333 | 0.007715 |
| 5 2 3 2 | 15 1 1 1 | 55 55 | 18334 | -0.007975 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.021846 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | 18417 | 0.009594 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | 18418 | 0.012589 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | 18422 | -0.008006 |
| 5 2 3 2 | 3 4 1 1 | 43 58 | 18571 | 0.015354 |
| 5 2 3 2 | 5 4 1 1 | 45 58 | 18573 | 0.009904 |
| 5 2 3 2 | 18 4 1 1 | 58 58 | 18586 | 0.007129 |
| 5 2 3 2 | 20 6 1 1 | 60 60 | 18754 | -0.007987 |
| 5 2 3 2 | 23 6 1 1 | 63 60 | 18757 | -0.009118 |
| 5 2 3 2 | 7 8 1 1 | 47 62 | 18907 | 0.008217 |
| 5 2 3 2 | 9 8 1 1 | 49 62 | 18909 | 0.006975 |
| 5 2 3 2 | 22 8 1 1 | 62 62 | 18922 | 0.008378 |
| 5 2 3 2 | 26 12 1 1 | 66 66 | 19258 | -0.007123 |
| 3 2 5 2 | 1 1 1 1 | 69 55 | 18348 | 0.009276 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.033997 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | 18444 | 0.017494 |
| 7 5 1 5 | 11 11 1 1 | 11 95 | 21610 | -0.007694 |
| 8 1 1 2 | 2 19 1 1 | 2 49 | 25783 | 0.007277 |
| 8 1 1 2 | 4 21 2 1 | 12 51 | 25905 | 0.007495 |
| 7 1 2 2 | 2 18 1 1 | 18 48 | 25743 | 0.013441 |
| 7 1 2 2 | 3 18 1 1 | 19 48 | 25744 | -0.007120 |
| 7 1 2 2 | 4 18 1 1 | 20 48 | 25745 | 0.007256 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.023415 |
| 7 1 2 2 | 11 18 1 1 | 27 48 | 25752 | -0.008964 |
| 7 1 2 2 | 2 19 1 1 | 18 49 | 25799 | -0.008533 |
| 7 1 2 2 | 11 20 1 1 | 27 50 | 25864 | -0.007471 |
| 7 1 2 2 | 4 21 1 1 | 20 51 | 25913 | 0.013662 |
| 6 1 3 2 | 11 19 1 1 | 43 49 | 25824 | -0.009844 |
| 4 1 5 2 | 1 17 1 1 | 49 47 | 25718 | 0.010525 |
| 4 1 5 2 | 3 19 1 1 | 51 49 | 25832 | -0.017657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197057
Printed all double excitations greater than 0.006837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7379 %
Double Excitation Contribution : 5.2621 %
||T1||/||T2|| : 4.2431
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 | | -0.398429 |
| 5 3 | 2 1 | 42 | | 0.871237 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.091233 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | 0.045887 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.080817 |
| 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | 0.049144 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | 0.050549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194667
Printed all double excitations greater than 0.045878
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2060993953 5.6082498306
2 0.4875431970 13.2667252516
3 0.6633936639 18.0518598712
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.113506043768155
@@ 7 2 -108.832062242089819
@@ 7 3 -108.656211775140392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3966 %
Double Excitation Contribution (+/-): 0.4989 % / 1.1045 %
||T1||/||T2|| : 7.8336
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 | | 0.977399 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (+) 2415 | 0.026277 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.028193 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.039619 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.050840 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.039716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2357 %
Double Excitation Contribution (+/-): 0.1903 % / 0.5740 %
||T1||/||T2|| : 11.3950
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 | | 0.825117 |
| 5 3 | 2 1 | 42 | | 0.480859 |
| 5 3 | 3 1 | 43 | | 0.245033 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005896 |
| 5 3 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004183 |
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007101 |
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007101 |
| 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | -0.003925 |
| 5 3 1 1 | 7 2 1 1 | 7 2 | (-) 122 | 0.003638 |
| 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.006170 |
| 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | -0.003814 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.008973 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004678 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012296 |
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003831 |
| 1 3 5 1 | 24 1 1 1 | 112 1 | (-) 112 | -0.003638 |
| 1 3 5 1 | 4 6 1 2 | 92 21 | (-) 2392 | -0.003666 |
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.007950 |
| 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | 0.005012 |
| 1 3 5 1 | 10 6 1 2 | 98 21 | (-) 2398 | -0.004086 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.007369 |
| 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | -0.003728 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.003732 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.008193 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.006005 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | -0.004166 |
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.005984 |
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.010116 |
| 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | 0.006622 |
| 5 1 1 3 | 15 14 1 1 | 15 52 | (-) 5880 | -0.004205 |
| 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.005283 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.015259 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.004680 |
| 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | -0.003708 |
| 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | 0.003600 |
| 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | 0.003822 |
| 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | -0.003876 |
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | -0.007068 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.007040 |
| 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | -0.004905 |
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.007486 |
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.010084 |
| 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | 0.008362 |
| 1 1 5 3 | 11 2 1 1 | 99 40 | (-) 4584 | -0.004784 |
| 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.005250 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.004733 |
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.005625 |
| 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.004038 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.009278 |
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004403 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.008977 |
| 7 1 1 1 | 3 2 1 1 | 3 2 | (-) 13883 | 0.004199 |
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.003634 |
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004108 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.009974 |
| 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | 0.006172 |
| 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | 0.003814 |
| 3 1 5 1 | 14 27 1 2 | 82 54 | (+) 18278 | -0.003636 |
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.003716 |
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004403 |
| 7 2 1 2 | 2 1 1 1 | 2 55 | (+) 18281 | 0.003964 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.006362 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.008730 |
| 7 2 1 2 | 14 1 2 1 | 30 55 | (-) 18309 | 0.006596 |
| 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | 0.004267 |
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | -0.004788 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.006928 |
| 7 2 1 2 | 4 2 1 1 | 4 56 | (-) 18366 | 0.004702 |
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | -0.004325 |
| 7 2 1 2 | 15 2 2 1 | 31 56 | (-) 18393 | 0.004114 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | -0.004758 |
| 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | -0.004315 |
| 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | -0.006833 |
| 7 2 1 2 | 2 4 1 1 | 2 58 | (+) 18530 | 0.005420 |
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005923 |
| 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.005320 |
| 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.004040 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | 0.005419 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | -0.006521 |
| 7 2 1 2 | 14 4 2 1 | 30 58 | (-) 18558 | -0.003878 |
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004108 |
| 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | -0.003662 |
| 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | -0.003745 |
| 7 2 1 2 | 16 8 2 1 | 32 62 | (+) 18892 | 0.003659 |
| 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003964 |
| 8 2 2 2 | 1 3 1 1 | 33 57 | (+) 18478 | 0.003830 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.008732 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.007820 |
| 5 2 3 2 | 15 1 1 1 | 55 55 | (+) 18334 | -0.004090 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.012241 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | 0.005527 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | -0.004597 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | 0.007256 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | -0.005816 |
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.007844 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | 0.004697 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.004217 |
| 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | -0.005826 |
| 5 2 3 2 | 24 2 1 1 | 64 56 | (+) 18426 | 0.003583 |
| 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | -0.004640 |
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007434 |
| 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | 0.004210 |
| 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | 0.004686 |
| 5 2 3 2 | 7 8 1 1 | 47 62 | (-) 18907 | -0.003551 |
| 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | -0.003818 |
| 3 2 5 2 | 1 1 1 1 | 69 55 | (-) 18348 | -0.004843 |
| 3 2 5 2 | 2 1 1 1 | 70 55 | (-) 18349 | 0.004687 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | 0.004766 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | 0.006050 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | -0.008129 |
| 7 5 1 5 | 11 11 1 1 | 11 95 | (-) 21610 | -0.003617 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003868 |
| 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.005360 |
| 7 1 2 2 | 2 18 1 1 | 18 48 | (-) 25743 | -0.003579 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010934 |
| 7 1 2 2 | 11 18 1 1 | 27 48 | (+) 25752 | 0.003844 |
| 7 1 2 2 | 11 18 1 1 | 27 48 | (-) 25752 | 0.004185 |
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | -0.004140 |
| 7 1 2 2 | 2 19 1 1 | 18 49 | (-) 25799 | 0.003958 |
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | 0.003774 |
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | -0.006882 |
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.005056 |
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.005950 |
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | 0.003668 |
| 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.004038 |
| 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.005098 |
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.005525 |
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.010141 |
| 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | -0.006237 |
| 4 1 5 2 | 8 17 1 1 | 56 47 | (+) 25725 | 0.004172 |
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.008080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.003497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2038 %
Double Excitation Contribution (+/-): 0.5392 % / 1.2570 %
||T1||/||T2|| : 7.3941
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 | | -0.500106 |
| 5 3 | 2 1 | 42 | | 0.808544 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.035307 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.040513 |
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | -0.035433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026804
*******************************************************************************
--------------------------
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. 33
Start vector guessed from diagonal
... selected element no. 17
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 0.2481691806 6.7530269237
2 0.2747279251 7.4757271235
3 0.7628885251 20.7592527649
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.071436258407758
@@ 8 2 -109.044877513941060
@@ 8 3 -108.556716913989547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6146 %
Double Excitation Contribution : 2.3854 %
||T1||/||T2|| : 6.3970
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 | | 0.690039 |
| 7 2 | 1 1 | 17 | | -0.690035 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007204 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007204 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006416 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006416 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.013276 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.013429 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.011406 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.013276 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.013429 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.011407 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008396 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.026750 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.019924 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.017274 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008545 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008247 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009967 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008340 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.023005 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.023904 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.017370 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.008672 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.008247 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008597 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006489 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.010611 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008330 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.026750 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.019924 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.017274 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008546 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008246 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008595 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006489 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009967 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008340 |
| 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | 0.006284 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.010612 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008331 |
| 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | -0.006284 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008397 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.023006 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.023904 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.017370 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.008672 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.008246 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010167 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007397 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018314 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007474 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011202 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018315 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011202 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007776 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007474 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007852 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007852 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018166 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018166 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012765 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.012764 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010167 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007397 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007474 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007474 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018314 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011202 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018315 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011202 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007775 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018167 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007852 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007852 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018167 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.012765 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012764 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008396 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008246 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006892 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.010959 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006882 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.008246 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.006754 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008596 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.006317 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006632 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007110 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.006489 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010003 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.010314 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008396 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.008247 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010003 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006883 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.010313 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006893 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008247 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006754 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008596 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.006316 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006631 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007110 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.006489 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.010958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197600
Printed all double excitations greater than 0.006178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1540 %
Double Excitation Contribution : 2.8460 %
||T1||/||T2|| : 5.8427
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 | | 0.690074 |
| 7 2 | 1 1 | 17 | | 0.690079 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.040319 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.040318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.197133
Printed all double excitations greater than 0.033740
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5309 %
Double Excitation Contribution : 5.4691 %
||T1||/||T2|| : 4.1575
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 | | 0.677984 |
| 7 2 | 2 1 | 18 | | 0.678039 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.059683 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.069518 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.059676 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.069525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194454
Printed all double excitations greater than 0.046772
*******************************************************************************
--------------------------
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. 33
Start vector guessed from diagonal
... selected element no. 17
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 0.2086967949 5.6789286693
2 0.2459742551 6.6932999617
3 0.7587125481 20.6456186501
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.110908644159153
@@ 8 2 -109.073631183941842
@@ 8 3 -108.560892890998815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3301 %
Double Excitation Contribution (+/-): 0.1635 % / 0.5065 %
||T1||/||T2|| : 12.1764
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 | | 0.693363 |
| 7 2 | 1 1 | 17 | | 0.693353 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | 0.003482 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | 0.003482 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006636 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.006557 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005728 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006636 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.006557 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005728 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.011222 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.009172 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.007843 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | (-) 3044 | -0.003609 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005174 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004225 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.013445 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.010641 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.009061 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.004496 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | -0.003958 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003365 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.011223 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.009172 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.007844 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | (-) 3923 | -0.003609 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005174 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004225 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | -0.003958 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003365 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010861 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.013444 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007713 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.010641 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007534 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.009061 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.004496 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004902 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003612 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008568 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005418 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003723 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003588 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003704 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003292 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008127 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.004378 |
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | -0.005365 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.007451 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.005036 |
| 5 4 2 2 | 4 3 1 1 | 36 33 | (+) 8902 | 0.003511 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003849 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003326 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003926 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005551 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004566 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008381 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006166 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004902 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003612 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003292 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003722 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003588 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008568 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005418 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003704 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008381 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.004378 |
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | -0.005365 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.007451 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.005036 |
| 7 1 1 2 | 4 11 2 1 | 20 41 | (+) 16273 | 0.003511 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003849 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003927 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005552 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003326 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004566 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006166 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008127 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004726 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004134 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005218 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003332 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.004083 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003339 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004222 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003346 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.003603 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003383 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003671 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004726 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004134 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007534 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.004083 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.003602 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003384 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003332 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003672 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003339 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004222 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003346 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010862 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.007714 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1224 %
Double Excitation Contribution (+/-): 0.1980 % / 0.6796 %
||T1||/||T2|| : 10.6277
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 | | -0.695210 |
| 7 2 | 1 1 | 17 | | 0.695217 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.020058 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.020058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4504 %
Double Excitation Contribution (+/-): 0.3529 % / 1.1967 %
||T1||/||T2|| : 7.9708
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 | | 0.688096 |
| 7 2 | 2 1 | 18 | | 0.688099 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.025823 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.030672 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.025822 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.030674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.024896
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 : -109.3196054390554792
Iter. 1: Coupled cluster CCSD energy : -109.1723723245080606
Iter. 2: Coupled cluster CCSD energy : -109.2233400975140256
Iter. 3: Coupled cluster CCSD energy : -109.2280811657107762
Iter. 4: Coupled cluster CCSD energy : -109.2321492889811054
Iter. 5: Coupled cluster CCSD energy : -109.2332051581186079
Iter. 6: Coupled cluster CCSD energy : -109.2334245385773812
Iter. 7: Coupled cluster CCSD energy : -109.2334938326959275
Iter. 8: Coupled cluster CCSD energy : -109.2335125375595908
Iter. 9: Coupled cluster CCSD energy : -109.2335121480111866
Iter. 10: Coupled cluster CCSD energy : -109.2335127470942950
Iter. 11: Coupled cluster CCSD energy : -109.2335124669496906
Iter. 12: Coupled cluster CCSD energy : -109.2335127013050737
Iter. 13: Coupled cluster CCSD energy : -109.2335125856487537
Iter. 14: Coupled cluster CCSD energy : -109.2335126382670438
Iter. 15: Coupled cluster CCSD energy : -109.2335126435479111
CCSD energy converged to within 0.10D-07 is -109.233512643548
Final 2-norm of the CC vector function: 8.63931635D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7694569189
Total RSTAR energy: -109.3196054391
Total CCSD energy: -109.2335126435
+--------------------------------------------+
! 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 0.3913663651 10.6496205278
2 0.5245125048 14.2727112905
3 0.5321900840 14.4816288486
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.842146278440751
@@ 1 2 -108.709000138769085
@@ 1 3 -108.701322559544209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6588 %
Double Excitation Contribution : 98.3412 %
||T1||/||T2|| : 0.1299
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 | | -0.076444 |
| 2 2 | 2 1 | 56 | | -0.027153 |
| 3 3 | 1 1 | 70 | | -0.076444 |
| 3 3 | 2 1 | 71 | | -0.027153 |
| 5 5 | 1 1 | 85 | | 0.031828 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.380026 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.380026 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.752307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.025759
Printed all double excitations greater than 0.198334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.5263 %
Double Excitation Contribution : 72.4737 %
||T1||/||T2|| : 0.6163
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 | | -0.354659 |
| 3 3 | 1 1 | 70 | | 0.354659 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.506698 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.506698 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.193593 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.193593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.104931
Printed all double excitations greater than 0.170263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7704 %
Double Excitation Contribution : 98.2296 %
||T1||/||T2|| : 0.1343
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 | | -0.088967 |
| 3 3 | 1 1 | 70 | | 0.088967 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.637537 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.637537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9104
Printed all single excitations greater than 0.026612
Printed all double excitations greater than 0.198222
--------------------------
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 0.3900590118 10.6140456342
2 0.5316192722 14.4660962706
3 0.5658951144 15.3987893795
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.843453631765414
@@ 1 2 -108.701893371298823
@@ 1 3 -108.667617529185279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4984 %
Double Excitation Contribution (+/-): 0.0805 % / 99.4211 %
||T1||/||T2|| : 0.0708
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 | | 0.044983 |
| 3 3 | 1 1 | 70 | | -0.044983 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.964689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.014119
Printed all double excitations greater than 0.199501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3519 %
Double Excitation Contribution (+/-): 0.3471 % / 1.3010 %
||T1||/||T2|| : 7.7250
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 | | 0.962584 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.028238 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.042124 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.042124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025676
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8870 %
Double Excitation Contribution (+/-): 3.2868 % / 38.8261 %
||T1||/||T2|| : 1.1724
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 | | -0.524188 |
| 3 3 | 1 1 | 70 | | 0.524188 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.591889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.152167
Printed all double excitations greater than 0.129789
*******************************************************************************
--------------------------
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 0.4230391920 11.5114819899
2 0.5449111157 14.8277857291
3 0.5499657471 14.9653292455
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.810473451527130
@@ 2 2 -108.688601527867220
@@ 2 3 -108.683546896488991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4634 %
Double Excitation Contribution : 44.5366 %
||T1||/||T2|| : 1.1160
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 | | 0.725720 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.176246 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.496766 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.321127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.148948
Printed all double excitations greater than 0.133471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8047 %
Double Excitation Contribution : 7.1953 %
||T1||/||T2|| : 3.5914
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 | | 0.955757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.060167 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.059001 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.138919 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.068544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192670
Printed all double excitations greater than 0.053648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7097 %
Double Excitation Contribution : 61.2903 %
||T1||/||T2|| : 0.7947
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 | | -0.128093 |
| 6 5 | 1 1 | 66 | | 0.591613 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.313823 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.313212 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.562729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.124434
Printed all double excitations greater than 0.156576
*******************************************************************************
--------------------------
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 0.3767941049 10.2530891561
2 0.4508485436 12.2682129405
3 0.5121268300 13.9356799354
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.856718538662548
@@ 2 2 -108.782664099942878
@@ 2 3 -108.721385813545623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7780 %
Double Excitation Contribution (+/-): 0.1328 % / 4.0892 %
||T1||/||T2|| : 4.7629
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 | | 0.959925 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.120163 |
| 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | -0.042266 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.045829 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047232 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.090882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9485 %
Double Excitation Contribution (+/-): 11.8828 % / 82.1687 %
||T1||/||T2|| : 0.2515
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 | | -0.087991 |
| 2 1 | 1 2 | 16 | | 0.195737 |
| 2 1 | 2 2 | 17 | | 0.051340 |
| 2 1 | 3 2 | 18 | | 0.051456 |
| 6 5 | 1 1 | 66 | | 0.065647 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.329687 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.597995 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.628255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.048779
Printed all double excitations greater than 0.193960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9054 %
Double Excitation Contribution (+/-): 35.4964 % / 45.5982 %
||T1||/||T2|| : 0.4828
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 | | -0.245152 |
| 6 5 | 1 1 | 66 | | 0.341260 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.575914 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.506344 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.394874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.086961
Printed all double excitations greater than 0.180105
*******************************************************************************
--------------------------
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 0.4230391920 11.5114819899
2 0.5449111157 14.8277857291
3 0.5499657471 14.9653292455
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.810473451527116
@@ 3 2 -108.688601527867235
@@ 3 3 -108.683546896488991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4634 %
Double Excitation Contribution : 44.5366 %
||T1||/||T2|| : 1.1160
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 | | 0.725720 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.496766 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.176246 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.321127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.148948
Printed all double excitations greater than 0.133471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8047 %
Double Excitation Contribution : 7.1953 %
||T1||/||T2|| : 3.5914
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 | | 0.955757 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.060167 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.059001 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.068544 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.138919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192670
Printed all double excitations greater than 0.053648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.7097 %
Double Excitation Contribution : 61.2903 %
||T1||/||T2|| : 0.7947
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 | | -0.128093 |
| 7 5 | 1 1 | 66 | | 0.591613 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.313823 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.562729 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.313212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.124434
Printed all double excitations greater than 0.156576
*******************************************************************************
--------------------------
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 0.3767941049 10.2530891561
2 0.4508485436 12.2682129405
3 0.5121268300 13.9356799354
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.856718538662548
@@ 3 2 -108.782664099942878
@@ 3 3 -108.721385813545609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7780 %
Double Excitation Contribution (+/-): 0.1328 % / 4.0892 %
||T1||/||T2|| : 4.7629
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 | | 0.959925 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047232 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.045829 |
| 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | -0.042266 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.120163 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.090882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9485 %
Double Excitation Contribution (+/-): 11.8828 % / 82.1687 %
||T1||/||T2|| : 0.2515
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 | | -0.087991 |
| 3 1 | 1 2 | 16 | | 0.195737 |
| 3 1 | 2 2 | 17 | | 0.051340 |
| 3 1 | 3 2 | 18 | | 0.051456 |
| 7 5 | 1 1 | 66 | | 0.065647 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.597995 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.329687 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.628255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.048779
Printed all double excitations greater than 0.193960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9054 %
Double Excitation Contribution (+/-): 35.4964 % / 45.5982 %
||T1||/||T2|| : 0.4828
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 | | -0.245152 |
| 7 5 | 1 1 | 66 | | 0.341260 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.506344 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.575914 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.394874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.086961
Printed all double excitations greater than 0.180105
*******************************************************************************
--------------------------
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 0.4519385761 12.2978742344
2 0.5245125771 14.2727132595
3 0.5321898684 14.4816229828
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.781574067418475
@@ 4 2 -108.709000066407128
@@ 4 3 -108.701322775106448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0316 %
Double Excitation Contribution : 99.9684 %
||T1||/||T2|| : 0.0178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | -0.012001 |
| 2 3 | 11 1 | 42 | | -0.003626 |
| 3 2 | 5 1 | 21 | | 0.012001 |
| 3 2 | 11 1 | 27 | | 0.003626 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486702 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486700 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486702 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.003557
Printed all double excitations greater than 0.199968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.1250 %
Double Excitation Contribution : 82.8750 %
||T1||/||T2|| : 0.4546
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 | | -0.279738 |
| 3 2 | 1 1 | 17 | | -0.279738 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.552358 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.246959 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.246959 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.552358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.082765
Printed all double excitations greater than 0.182071
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9330 %
Double Excitation Contribution : 99.0670 %
||T1||/||T2|| : 0.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.064584 |
| 3 2 | 1 1 | 17 | | 0.064584 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.324959 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.600964 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.600963 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.324959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.019318
Printed all double excitations greater than 0.199065
*******************************************************************************
--------------------------
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 0.3900590324 10.6140461940
2 0.4487827643 12.2120002261
3 0.5460075063 14.8576200342
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.843453611191848
@@ 4 2 -108.784729879250591
@@ 4 3 -108.687505137295148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4984 %
Double Excitation Contribution (+/-): 0.0805 % / 99.4212 %
||T1||/||T2|| : 0.0708
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 | | -0.044982 |
| 3 2 | 1 1 | 17 | | -0.044982 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.488336 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.476354 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.476354 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.488336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.014119
Printed all double excitations greater than 0.199501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4054 %
Double Excitation Contribution (+/-): 0.1948 % / 97.3999 %
||T1||/||T2|| : 0.1570
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 | | -0.103691 |
| 3 2 | 1 1 | 17 | | 0.103691 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.497593 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.459398 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.459398 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.497593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.031018
Printed all double excitations greater than 0.197580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.2498 %
Double Excitation Contribution (+/-): 3.4467 % / 55.3034 %
||T1||/||T2|| : 0.8379
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 | | 0.436393 |
| 3 2 | 1 1 | 17 | | -0.436393 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.248388 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.306175 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.353614 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.353614 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.306176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.128452
Printed all double excitations greater than 0.153297
*******************************************************************************
--------------------------
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 0.2243315545 6.1043721210
2 0.3816705583 10.3857842030
3 0.5587941189 15.2055614634
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.009181089006347
@@ 5 2 -108.851842085267009
@@ 5 3 -108.674718524656356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5919 %
Double Excitation Contribution : 4.4081 %
||T1||/||T2|| : 4.6568
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 | | -0.683311 |
| 7 3 | 1 1 | 73 | | 0.683311 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.052302 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.046929 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.052302 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.046929 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.044889 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.054225 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.044889 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.054225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195542
Printed all double excitations greater than 0.041991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8847 %
Double Excitation Contribution : 4.1153 %
||T1||/||T2|| : 4.8270
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 | | -0.398633 |
| 5 1 | 2 2 | 30 | | -0.404856 |
| 6 2 | 1 1 | 57 | | 0.544591 |
| 7 3 | 1 1 | 73 | | 0.544591 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049266 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1604 %
Double Excitation Contribution : 5.8396 %
||T1||/||T2|| : 4.0155
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 | | 0.870022 |
| 6 2 | 1 1 | 57 | | 0.235704 |
| 7 3 | 1 1 | 73 | | 0.235704 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056632 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.065988 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.074213 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.074213 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.049358 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.049358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.194073
Printed all double excitations greater than 0.048331
*******************************************************************************
--------------------------
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 0.0994038186 2.7049154994
2 0.1559893895 4.2446872116
3 0.4386853025 11.9372343136
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.134108824964613
@@ 5 2 -109.077523254001250
@@ 5 3 -108.794827341046059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4001 %
Double Excitation Contribution (+/-): 0.1727 % / 0.4272 %
||T1||/||T2|| : 12.8718
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 | | 0.689485 |
| 7 3 | 1 1 | 73 | | 0.689485 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003468 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003106 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003468 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003106 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005673 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005900 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005056 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005673 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005900 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005056 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.007644 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003703 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.005186 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003191 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003411 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003865 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003398 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003483 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003483 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007497 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005186 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009589 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006226 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003191 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003736 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006745 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004975 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003514 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.007644 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003703 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003411 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003865 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003398 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003137 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003137 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005939 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004072 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005085 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003587 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003376 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005085 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003376 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010158 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004380 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003974 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006063 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010158 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006063 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003162 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004203 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003727 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003698 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003539 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011286 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003545 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003586 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003882 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006263 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004119 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006490 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004228 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010400 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006984 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003220 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010400 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006984 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006634 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003856 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003635 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003501 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003670 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005939 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004072 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010158 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003376 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003698 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003539 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005085 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003587 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003376 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006063 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010158 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004380 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003974 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006063 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004203 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003162 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003727 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005085 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010400 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006984 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003586 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003882 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006263 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004119 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006634 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003220 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003856 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003635 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006490 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004228 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010400 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006984 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011286 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003545 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003501 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003670 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.007497 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009589 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006226 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003736 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006745 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004975 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.003098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3071 %
Double Excitation Contribution (+/-): 0.0952 % / 0.5977 %
||T1||/||T2|| : 11.9713
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 | | 0.692815 |
| 7 3 | 1 1 | 73 | | -0.692815 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003348 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003348 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005893 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005883 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005139 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005893 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005883 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005139 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.006944 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.014446 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.014458 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.010144 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.005688 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003563 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009755 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006671 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003752 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004749 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003694 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003849 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003958 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003396 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003396 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.014446 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.014458 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.010144 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.005688 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009755 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006671 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004749 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003694 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003849 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003958 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.006944 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003563 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003752 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005751 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004160 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004665 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003580 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010379 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004446 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004042 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006111 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003560 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003379 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003853 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003630 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004017 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003469 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011714 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003577 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003592 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006119 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003652 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003475 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004681 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006778 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004412 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003356 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010311 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006926 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003481 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003335 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003649 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005751 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004160 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003560 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004017 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003469 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004665 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003580 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010379 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004446 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004042 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006111 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003853 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003379 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003630 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003481 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.003592 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006119 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003652 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004681 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003356 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003475 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006778 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.004412 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010311 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006926 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.011714 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003577 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003335 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003649 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004938 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005324 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006514 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005688 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004599 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005846 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004123 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004938 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005324 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006514 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005688 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004599 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005846 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.003330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5945 %
Double Excitation Contribution (+/-): 0.2363 % / 1.1692 %
||T1||/||T2|| : 8.3756
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 | | 0.788497 |
| 5 1 | 2 2 | 30 | | 0.544554 |
| 5 1 | 3 2 | 31 | | 0.238746 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.032015 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.032015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023710
*******************************************************************************
--------------------------
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 0.2235701809 6.0836540900
2 0.4846704198 13.1885530089
3 0.6447580302 17.5447584832
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.009942462659424
@@ 6 2 -108.748842223729739
@@ 6 3 -108.588754613312148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3911 %
Double Excitation Contribution : 5.6089 %
||T1||/||T2|| : 4.1023
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 | | 0.958713 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060900 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.128080 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.076675 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.049246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194310
Printed all double excitations greater than 0.047366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6476 %
Double Excitation Contribution : 4.3524 %
||T1||/||T2|| : 4.6879
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 | | 0.832782 |
| 5 2 | 2 1 | 34 | | 0.450310 |
| 5 2 | 3 1 | 35 | | 0.218204 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.069687 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.045836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0238 %
Double Excitation Contribution : 6.9762 %
||T1||/||T2|| : 3.6516
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 | | -0.462868 |
| 5 2 | 2 1 | 34 | | 0.831884 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.135260 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.065496 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | 0.055035 |
| 6 3 3 1 | 15 9 1 2 | 47 24 | 24428 | 0.059281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192898
Printed all double excitations greater than 0.052825
*******************************************************************************
--------------------------
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 0.1804281395 4.9096994249
2 0.4401741909 11.9777490288
3 0.6354641543 17.2918592545
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.053084504095310
@@ 6 2 -108.793338452613725
@@ 6 3 -108.598048489240384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7273 %
Double Excitation Contribution (+/-): 0.2100 % / 1.0627 %
||T1||/||T2|| : 8.8076
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 | | 0.977776 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.024204 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030369 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.045565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0156 %
Double Excitation Contribution (+/-): 0.1438 % / 0.8406 %
||T1||/||T2|| : 10.0294
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 | | 0.795725 |
| 5 2 | 2 1 | 34 | | 0.521120 |
| 5 2 | 3 1 | 35 | | 0.257698 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.027715 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.022929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0974 %
Double Excitation Contribution (+/-): 0.2520 % / 1.6506 %
||T1||/||T2|| : 7.1805
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 | | -0.551919 |
| 5 2 | 2 1 | 34 | | 0.790351 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.039238 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.039802 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.038303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027587
*******************************************************************************
--------------------------
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 0.2235701809 6.0836540900
2 0.4846704198 13.1885530089
3 0.6447580302 17.5447584832
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.009942462659424
@@ 7 2 -108.748842223729753
@@ 7 3 -108.588754613312148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3911 %
Double Excitation Contribution : 5.6089 %
||T1||/||T2|| : 4.1023
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 | | 0.958713 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060900 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.076675 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.128080 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194310
Printed all double excitations greater than 0.047366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6476 %
Double Excitation Contribution : 4.3524 %
||T1||/||T2|| : 4.6879
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 | | 0.832782 |
| 5 3 | 2 1 | 42 | | 0.450310 |
| 5 3 | 3 1 | 43 | | 0.218204 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.069687 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.045836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195599
Printed all double excitations greater than 0.041725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0238 %
Double Excitation Contribution : 6.9762 %
||T1||/||T2|| : 3.6516
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 | | -0.462868 |
| 5 3 | 2 1 | 42 | | 0.831884 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.135260 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.065496 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | 0.055035 |
| 6 1 3 2 | 15 17 1 1 | 47 47 | 25716 | 0.059281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192898
Printed all double excitations greater than 0.052825
*******************************************************************************
--------------------------
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 0.1804281395 4.9096994249
2 0.4401741909 11.9777490288
3 0.6354641543 17.2918592545
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.053084504095295
@@ 7 2 -108.793338452613725
@@ 7 3 -108.598048489240384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7273 %
Double Excitation Contribution (+/-): 0.2100 % / 1.0627 %
||T1||/||T2|| : 8.8076
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 | | 0.977776 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.024204 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.045565 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0156 %
Double Excitation Contribution (+/-): 0.1438 % / 0.8406 %
||T1||/||T2|| : 10.0294
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 | | 0.795725 |
| 5 3 | 2 1 | 42 | | 0.521120 |
| 5 3 | 3 1 | 43 | | 0.257698 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.027715 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.022929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0974 %
Double Excitation Contribution (+/-): 0.2520 % / 1.6506 %
||T1||/||T2|| : 7.1805
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 | | -0.551919 |
| 5 3 | 2 1 | 42 | | 0.790351 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.039238 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.039802 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.038303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027587
*******************************************************************************
--------------------------
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 0.2030683073 5.5257697300
2 0.2243318007 6.1043788182
3 0.7269555097 19.7814656768
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.030444336276787
@@ 8 2 -109.009180842891666
@@ 8 3 -108.506557133890723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9302 %
Double Excitation Contribution : 3.0698 %
||T1||/||T2|| : 5.6192
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 | | 0.686911 |
| 7 2 | 1 1 | 17 | | -0.686911 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010646 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.011183 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.009559 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010645 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.011183 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.009559 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010804 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.030225 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.017666 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.016346 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007840 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010917 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010176 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007808 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.023189 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.023296 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.016842 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.008266 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010917 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011860 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008307 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.012338 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007984 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.030225 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.017666 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.016346 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007840 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010917 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011860 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008307 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010176 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007808 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.012339 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007984 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010804 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.023189 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.023296 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.016842 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.008266 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010917 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011350 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008304 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020480 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.009742 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012025 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020480 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012025 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007031 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007528 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.009742 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007093 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007093 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009638 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009638 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021134 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021134 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014068 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014068 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007764 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011350 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008304 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.009742 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.009742 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020480 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012025 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020480 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012025 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007031 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007528 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021134 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007093 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009638 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007093 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009638 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021134 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014068 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014068 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007764 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010804 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.011530 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.007088 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010917 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.019065 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.015162 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.011034 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008523 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015029 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008699 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007022 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010917 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011860 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007585 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008307 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.012029 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.020792 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.012867 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010804 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.011034 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010917 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.012029 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.020792 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.011530 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008699 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.012867 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008523 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.007088 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010917 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011860 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007585 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008307 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.019065 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.015162 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015029 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.007008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5919 %
Double Excitation Contribution : 4.4081 %
||T1||/||T2|| : 4.6568
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 | | 0.683310 |
| 7 2 | 1 1 | 17 | | 0.683310 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.044889 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.054225 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.044889 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.054225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.195542
Printed all double excitations greater than 0.041991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8514 %
Double Excitation Contribution : 11.1486 %
||T1||/||T2|| : 2.8231
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 | | 0.655166 |
| 7 2 | 2 1 | 18 | | 0.655203 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.083929 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.092088 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.083925 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.092091 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.110626 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.083268 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.083264 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.110622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.188522
Printed all double excitations greater than 0.066779
*******************************************************************************
--------------------------
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 0.1559887661 4.2446702480
2 0.1926465655 5.2421797103
3 0.7258994407 19.7527285777
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.077523877403692
@@ 8 2 -109.040866078057661
@@ 8 3 -108.507613202885707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3070 %
Double Excitation Contribution (+/-): 0.0952 % / 0.5978 %
||T1||/||T2|| : 11.9711
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 | | 0.692814 |
| 7 2 | 1 1 | 17 | | 0.692814 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.003348 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.003348 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005892 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005883 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005139 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005892 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005883 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005139 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.008023 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007215 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005415 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005547 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003905 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.013371 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008951 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007916 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003862 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.008023 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.007215 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005415 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005547 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003905 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.013371 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008951 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007916 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003862 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005752 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004160 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010380 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004018 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003467 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003580 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006111 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003559 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004446 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004042 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003379 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003853 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003631 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004665 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011712 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003577 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003592 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003476 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006119 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003652 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004681 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003481 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006775 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004412 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004599 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003356 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010311 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006926 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003334 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003649 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005752 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004160 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003580 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004665 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003559 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004446 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004042 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010380 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006111 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003853 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003379 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003631 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004018 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003467 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010311 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003592 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006119 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003652 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003476 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004681 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003356 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006775 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004412 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003481 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004599 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006926 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011712 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003577 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003334 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003649 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004938 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005325 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.007586 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006028 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.004468 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006839 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004044 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005688 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003564 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005847 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003397 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003752 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004123 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006722 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003863 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004938 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005325 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.004468 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005688 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006722 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004044 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003863 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003564 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005847 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003397 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003752 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004123 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.007586 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006028 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.003330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8966 %
Double Excitation Contribution (+/-): 0.1141 % / 0.9894 %
||T1||/||T2|| : 9.4672
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 | | -0.693566 |
| 7 2 | 1 1 | 17 | | 0.693566 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.022277 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.027108 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.022277 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.027108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1088 %
Double Excitation Contribution (+/-): 0.2738 % / 2.6174 %
||T1||/||T2|| : 5.7955
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 | | 0.681365 |
| 7 2 | 2 1 | 18 | | 0.681364 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.048785 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.048785 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.035818 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.035060 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035060 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.035818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197088
Printed all double excitations greater than 0.034007
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 : -109.2335126435479111
Iter. 1: Coupled cluster CC3 energy : -109.2845791589812023
Iter. 2: Coupled cluster CC3 energy : -109.2727425891090860
Iter. 3: Coupled cluster CC3 energy : -109.2743909011837786
Iter. 4: Coupled cluster CC3 energy : -109.2747570366478698
Iter. 5: Coupled cluster CC3 energy : -109.2749481295816452
Iter. 6: Coupled cluster CC3 energy : -109.2750444404826169
Iter. 7: Coupled cluster CC3 energy : -109.2750821579427765
Iter. 8: Coupled cluster CC3 energy : -109.2750888558554010
Iter. 9: Coupled cluster CC3 energy : -109.2750905526878853
Iter. 10: Coupled cluster CC3 energy : -109.2750902610707726
Iter. 11: Coupled cluster CC3 energy : -109.2750907856130453
Iter. 12: Coupled cluster CC3 energy : -109.2750908430859340
Iter. 13: Coupled cluster CC3 energy : -109.2750909276874012
Iter. 14: Coupled cluster CC3 energy : -109.2750909419987835
Iter. 15: Coupled cluster CC3 energy : -109.2750909541894373
Iter. 16: Coupled cluster CC3 energy : -109.2750909542312741
CC3 energy converged to within 0.10D-07 is -109.275090954231
Final 2-norm of the CC vector function: 1.18875527D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7694569189
Total RSTAR energy: -109.2335126435
Total CC3 energy: -109.2750909542
+--------------------------------------------+
! 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= 0.532190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3069816842 8.3533965550
2 0.4362420435 11.8707498536
3 0.4515064270 12.2861148589
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.968109270001960
@@ 1 2 -108.838848910753200
@@ 1 3 -108.823584527212446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0155 %
Double Excitation Contribution : 98.9845 %
||T1||/||T2|| : 0.1013
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 | | 0.026990 |
| 2 2 | 1 1 | 55 | | -0.059121 |
| 2 2 | 2 1 | 56 | | -0.021983 |
| 3 3 | 1 1 | 70 | | -0.059121 |
| 3 3 | 2 1 | 71 | | -0.021983 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.373761 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.373761 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.020154
Printed all double excitations greater than 0.198982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2771 %
Double Excitation Contribution : 99.7229 %
||T1||/||T2|| : 0.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 30 | | -0.015528 |
| 2 2 | 1 1 | 55 | | -0.029547 |
| 2 2 | 2 1 | 56 | | -0.012002 |
| 3 3 | 1 1 | 70 | | 0.029547 |
| 3 3 | 2 1 | 71 | | 0.012002 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.207166 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.207166 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.609448 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.609448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.010528
Printed all double excitations greater than 0.199723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4780 %
Double Excitation Contribution : 91.5220 %
||T1||/||T2|| : 0.3044
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 | | -0.189982 |
| 2 2 | 2 1 | 56 | | -0.058649 |
| 3 3 | 1 1 | 70 | | 0.189982 |
| 3 3 | 2 1 | 71 | | 0.058649 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.509294 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.509294 |
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.215303 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.215303 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.289988 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.289988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.058234
Printed all double excitations greater than 0.191334
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= 0.451506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309618 8.425126
2 0.439607 11.962310
3 0.453989 12.353672
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= 0.453989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309542 8.423054
2 0.439509 11.959652
3 0.453921 12.351831
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.821169491880667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0300 %
Double Excitation Contribution : 98.9700 %
||T1||/||T2|| : 0.1020
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 | | 0.026671 |
| 2 2 | 1 1 | 55 | | -0.059613 |
| 2 2 | 2 1 | 56 | | -0.022148 |
| 3 3 | 1 1 | 70 | | -0.059613 |
| 3 3 | 2 1 | 71 | | -0.022148 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.373882 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.373882 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.020298
Printed all double excitations greater than 0.198967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2658 %
Double Excitation Contribution : 99.7342 %
||T1||/||T2|| : 0.0516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 30 | | -0.014852 |
| 2 2 | 1 1 | 55 | | -0.029093 |
| 2 2 | 2 1 | 56 | | -0.011582 |
| 3 3 | 1 1 | 70 | | 0.029093 |
| 3 3 | 2 1 | 71 | | 0.011582 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.614890 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.614890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8708
Printed all single excitations greater than 0.010310
Printed all double excitations greater than 0.199734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9811 %
Double Excitation Contribution : 91.0189 %
||T1||/||T2|| : 0.3141
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 | | -0.195915 |
| 3 3 | 1 1 | 70 | | 0.195915 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.513932 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.513932 |
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.211322 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.211322 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.279433 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.279433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.059937
Printed all double excitations greater than 0.190808
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= 0.439509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309997 8.435452
2 0.440086 11.975351
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= 0.440086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309980 8.434974
2 0.440064 11.974743
Converged root to diff. 0.000022 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.835027230771558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0316 %
Double Excitation Contribution : 98.9684 %
||T1||/||T2|| : 0.1021
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 | | 0.026646 |
| 2 2 | 1 1 | 55 | | -0.059661 |
| 2 2 | 2 1 | 56 | | -0.022181 |
| 3 3 | 1 1 | 70 | | -0.059661 |
| 3 3 | 2 1 | 71 | | -0.022181 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.373898 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.373898 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.020313
Printed all double excitations greater than 0.198966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2665 %
Double Excitation Contribution : 99.7335 %
||T1||/||T2|| : 0.0517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 30 | | -0.014763 |
| 2 2 | 1 1 | 55 | | -0.029187 |
| 2 2 | 2 1 | 56 | | -0.011581 |
| 3 3 | 1 1 | 70 | | 0.029187 |
| 3 3 | 2 1 | 71 | | 0.011581 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.615463 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.615463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8717
Printed all single excitations greater than 0.010325
Printed all double excitations greater than 0.199733
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313903 8.541733
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313796 8.538811
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313799 8.538893
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.961292414630776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0537 %
Double Excitation Contribution : 98.9463 %
||T1||/||T2|| : 0.1032
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 | | 0.026219 |
| 2 2 | 1 1 | 55 | | -0.060392 |
| 2 2 | 2 1 | 56 | | -0.022423 |
| 3 3 | 1 1 | 70 | | -0.060392 |
| 3 3 | 2 1 | 71 | | -0.022423 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.374122 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.374122 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.757727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.020530
Printed all double excitations greater than 0.198943
--------------------------
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= 0.565895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3083436997 8.3904588822
2 0.4762665964 12.9598733398
3 0.4782019843 13.0125379235
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.966747254495047
@@ 1 2 -108.798824357875077
@@ 1 3 -108.796888969978809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3549 %
Double Excitation Contribution (+/-): 0.0698 % / 99.5753 %
||T1||/||T2|| : 0.0597
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 | | 0.037326 |
| 3 3 | 1 1 | 70 | | -0.037326 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.965015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.011915
Printed all double excitations greater than 0.199645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4134 %
Double Excitation Contribution (+/-): 7.8473 % / 80.7393 %
||T1||/||T2|| : 0.3589
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 | | -0.219788 |
| 2 2 | 2 1 | 56 | | -0.069288 |
| 3 3 | 1 1 | 70 | | 0.219788 |
| 3 3 | 2 1 | 71 | | 0.069288 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.853714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9138
Printed all single excitations greater than 0.067567
Printed all double excitations greater than 0.188241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3375 %
Double Excitation Contribution (+/-): 81.7341 % / 11.9284 %
||T1||/||T2|| : 0.2601
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 | | 0.067836 |
| 2 2 | 1 1 | 55 | | -0.135108 |
| 3 3 | 1 1 | 70 | | -0.135108 |
| 5 5 | 1 1 | 85 | | -0.086717 |
| 5 5 | 2 1 | 86 | | -0.066362 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.848692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8794
Printed all single excitations greater than 0.050349
Printed all double excitations greater than 0.193559
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= 0.478202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311191 8.467938
2 0.479674 13.052594
3 0.481927 13.113910
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= 0.481927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311073 8.464735
2 0.479534 13.048795
3 0.481773 13.109724
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= 0.481773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311078 8.464867
2 0.479539 13.048922
3 0.481779 13.109873
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.793311983977617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3571 %
Double Excitation Contribution (+/-): 0.0697 % / 99.5732 %
||T1||/||T2|| : 0.0599
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 | | 0.037446 |
| 3 3 | 1 1 | 70 | | -0.037446 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.964910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.011951
Printed all double excitations greater than 0.199643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3874 %
Double Excitation Contribution (+/-): 7.7355 % / 79.8771 %
||T1||/||T2|| : 0.3760
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 | | -0.230019 |
| 3 3 | 1 1 | 70 | | 0.230019 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.849110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9093
Printed all single excitations greater than 0.070391
Printed all double excitations greater than 0.187203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1417 %
Double Excitation Contribution (+/-): 81.0561 % / 11.8022 %
||T1||/||T2|| : 0.2773
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 | | 0.070015 |
| 2 2 | 1 1 | 55 | | -0.147337 |
| 3 3 | 1 1 | 70 | | -0.147337 |
| 5 5 | 1 1 | 85 | | -0.087910 |
| 5 5 | 2 1 | 86 | | -0.066874 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.845290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8804
Printed all single excitations greater than 0.053448
Printed all double excitations greater than 0.192726
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= 0.479539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311149 8.466788
2 0.479607 13.050762
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.795484271095091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3571 %
Double Excitation Contribution (+/-): 0.0697 % / 99.5731 %
||T1||/||T2|| : 0.0599
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 | | 0.037449 |
| 3 3 | 1 1 | 70 | | -0.037449 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.964909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.011952
Printed all double excitations greater than 0.199643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.3873 %
Double Excitation Contribution (+/-): 7.7355 % / 79.8771 %
||T1||/||T2|| : 0.3760
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 | | -0.230018 |
| 3 3 | 1 1 | 70 | | 0.230018 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.849110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9093
Printed all single excitations greater than 0.070391
Printed all double excitations greater than 0.187203
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316156 8.603052
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316015 8.599208
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316019 8.599317
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.959071876780442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3612 %
Double Excitation Contribution (+/-): 0.0697 % / 99.5692 %
||T1||/||T2|| : 0.0602
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 | | 0.037679 |
| 3 3 | 1 1 | 70 | | -0.037679 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.964733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.012019
Printed all double excitations greater than 0.199639
*******************************************************************************
--------------------------
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= 0.549966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3546890078 9.6515788671
2 0.4663254408 12.6893607365
3 0.5014888805 13.6462066044
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.920401946400347
@@ 2 2 -108.808765513430600
@@ 2 3 -108.773602073727560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.3225 %
Double Excitation Contribution : 78.6775 %
||T1||/||T2|| : 0.5206
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 | | 0.445208 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.212082 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.646300 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.505900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.092353
Printed all double excitations greater than 0.177401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4879 %
Double Excitation Contribution : 87.5121 %
||T1||/||T2|| : 0.3778
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 | | 0.079658 |
| 6 5 | 1 1 | 66 | | 0.331973 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.306953 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.765278 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.352879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.070677
Printed all double excitations greater than 0.187096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.3352 %
Double Excitation Contribution : 39.6648 %
||T1||/||T2|| : 1.2333
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 | | -0.180746 |
| 6 5 | 1 1 | 66 | | 0.738473 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.286675 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.159168 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.235236 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.323096 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.198814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.155352
Printed all double excitations greater than 0.125960
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= 0.501489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356588 9.703253
2 0.468293 12.742909
3 0.502752 13.680579
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= 0.502752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356533 9.701753
2 0.468247 12.741663
3 0.502737 13.680164
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.772354180242914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8042 %
Double Excitation Contribution : 78.1958 %
||T1||/||T2|| : 0.5281
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 | | 0.450300 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.211513 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.644641 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.503580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.093390
Printed all double excitations greater than 0.176857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1433 %
Double Excitation Contribution : 86.8567 %
||T1||/||T2|| : 0.3890
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 | | 0.081977 |
| 6 5 | 1 1 | 66 | | 0.340893 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.298838 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.761555 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.357773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.072507
Printed all double excitations greater than 0.186394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.9630 %
Double Excitation Contribution : 40.0370 %
||T1||/||T2|| : 1.2238
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 | | -0.185885 |
| 6 5 | 1 1 | 66 | | 0.734847 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.280251 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.157854 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.245933 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.328501 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.197683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.154872
Printed all double excitations greater than 0.126550
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= 0.468247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357839 9.737289
2 0.469595 12.778325
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= 0.469595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357786 9.735865
2 0.469547 12.777019
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.805544116178297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.1446 %
Double Excitation Contribution : 77.8554 %
||T1||/||T2|| : 0.5333
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 | | 0.453871 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.211197 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.643452 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.501905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.094116
Printed all double excitations greater than 0.176471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6336 %
Double Excitation Contribution : 86.3664 %
||T1||/||T2|| : 0.3973
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 | | 0.083361 |
| 6 5 | 1 1 | 66 | | 0.347503 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.293089 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.758678 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.361232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.073847
Printed all double excitations greater than 0.185867
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361719 9.842887
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361593 9.839458
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361598 9.839575
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.913493231429072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1810 %
Double Excitation Contribution : 76.8190 %
||T1||/||T2|| : 0.5493
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 | | 0.464572 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210136 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.639923 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.496702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.096293
Printed all double excitations greater than 0.175293
*******************************************************************************
--------------------------
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= 0.512127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3433388605 9.3427256484
2 0.3552425065 9.6666403325
3 0.4134204838 11.2497436242
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.931752093688559
@@ 2 2 -108.919848447717513
@@ 2 3 -108.861670470458506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4807 %
Double Excitation Contribution (+/-): 5.8458 % / 65.6735 %
||T1||/||T2|| : 0.6310
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 | | 0.108279 |
| 6 5 | 1 1 | 66 | | -0.510524 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.229259 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.446146 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.624776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.106735
Printed all double excitations greater than 0.169138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8165 %
Double Excitation Contribution (+/-): 12.2034 % / 26.9801 %
||T1||/||T2|| : 1.2458
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 | | 0.761795 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.336655 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.350439 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.345040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.155970
Printed all double excitations greater than 0.125193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9543 %
Double Excitation Contribution (+/-): 15.5899 % / 15.4559 %
||T1||/||T2|| : 1.4903
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 | | 0.810365 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.382436 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.209633 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.113523 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.262851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.166077
Printed all double excitations greater than 0.111437
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= 0.413420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347195 9.447664
2 0.358450 9.753932
3 0.416386 11.330445
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= 0.416386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347090 9.444801
2 0.358359 9.751438
3 0.416301 11.328114
Converged root to diff. 0.000086 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.858790407605227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8324 %
Double Excitation Contribution (+/-): 4.8713 % / 61.2963 %
||T1||/||T2|| : 0.7151
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 | | -0.559732 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.208480 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.417081 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.608839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.116331
Printed all double excitations greater than 0.162687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.2337 %
Double Excitation Contribution (+/-): 12.2440 % / 28.5223 %
||T1||/||T2|| : 1.2054
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 | | 0.750696 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.337074 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.332375 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.373650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.153927
Printed all double excitations greater than 0.127697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.2656 %
Double Excitation Contribution (+/-): 16.7920 % / 16.9424 %
||T1||/||T2|| : 1.4015
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 | | 0.794296 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.396951 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.230482 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.276577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.162807
Printed all double excitations greater than 0.116163
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= 0.358359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349157 9.501041
2 0.360112 9.799133
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= 0.360112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349103 9.499570
2 0.360085 9.798405
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.915006201682573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.3012 %
Double Excitation Contribution (+/-): 4.3161 % / 58.3827 %
||T1||/||T2|| : 0.7713
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 | | -0.589487 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.195680 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.398049 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.597087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.122149
Printed all double excitations greater than 0.158365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8379 %
Double Excitation Contribution (+/-): 12.3195 % / 29.8426 %
||T1||/||T2|| : 1.1712
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 | | 0.741001 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.338036 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.321772 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.390765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.152102
Printed all double excitations greater than 0.129865
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349473 9.509646
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349463 9.509362
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.925628304554493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.0372 %
Double Excitation Contribution (+/-): 4.1985 % / 57.7643 %
||T1||/||T2|| : 0.7835
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 | | -0.595625 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.192861 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.393875 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.594551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.123349
Printed all double excitations greater than 0.157433
*******************************************************************************
--------------------------
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= 0.549966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3546890078 9.6515788671
2 0.4663254408 12.6893607365
3 0.5014888805 13.6462066044
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.920401946400347
@@ 3 2 -108.808765513430600
@@ 3 3 -108.773602073727560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.3225 %
Double Excitation Contribution : 78.6775 %
||T1||/||T2|| : 0.5206
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 | | 0.445208 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.646300 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.212082 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.505900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.092353
Printed all double excitations greater than 0.177401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4879 %
Double Excitation Contribution : 87.5121 %
||T1||/||T2|| : 0.3778
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 | | 0.079658 |
| 7 5 | 1 1 | 66 | | 0.331973 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.306953 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.352879 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.765278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.070677
Printed all double excitations greater than 0.187096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.3352 %
Double Excitation Contribution : 39.6648 %
||T1||/||T2|| : 1.2333
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 | | -0.180746 |
| 7 5 | 1 1 | 66 | | 0.738473 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.235236 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.159168 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.286675 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.198814 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.323096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.155352
Printed all double excitations greater than 0.125960
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= 0.501489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356588 9.703253
2 0.468293 12.742909
3 0.502752 13.680579
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= 0.502752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356533 9.701753
2 0.468247 12.741663
3 0.502737 13.680164
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.772354180242914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.8042 %
Double Excitation Contribution : 78.1958 %
||T1||/||T2|| : 0.5281
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 | | 0.450300 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.644641 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.211513 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.503580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.093390
Printed all double excitations greater than 0.176857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1433 %
Double Excitation Contribution : 86.8567 %
||T1||/||T2|| : 0.3890
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 | | 0.081977 |
| 7 5 | 1 1 | 66 | | 0.340893 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.298838 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.357773 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.761555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.072507
Printed all double excitations greater than 0.186394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.9630 %
Double Excitation Contribution : 40.0370 %
||T1||/||T2|| : 1.2238
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 | | -0.185885 |
| 7 5 | 1 1 | 66 | | 0.734847 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.245933 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.157854 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.280251 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.197683 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.328501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.154872
Printed all double excitations greater than 0.126550
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= 0.468247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357839 9.737289
2 0.469595 12.778325
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= 0.469595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357786 9.735865
2 0.469547 12.777019
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.805544116178297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.1446 %
Double Excitation Contribution : 77.8554 %
||T1||/||T2|| : 0.5333
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 | | 0.453871 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.643452 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.211197 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.501905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.094116
Printed all double excitations greater than 0.176471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6336 %
Double Excitation Contribution : 86.3664 %
||T1||/||T2|| : 0.3973
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 | | 0.083361 |
| 7 5 | 1 1 | 66 | | 0.347503 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.293089 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.361232 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.758678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.073847
Printed all double excitations greater than 0.185867
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.357786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361719 9.842887
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361593 9.839458
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.361593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.361598 9.839575
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.913493231429086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1810 %
Double Excitation Contribution : 76.8190 %
||T1||/||T2|| : 0.5493
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 | | 0.464572 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.639923 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210136 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.496702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.096293
Printed all double excitations greater than 0.175293
*******************************************************************************
--------------------------
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= 0.512127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3433388605 9.3427256484
2 0.3552425065 9.6666403325
3 0.4134204838 11.2497436242
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.931752093688559
@@ 3 2 -108.919848447717513
@@ 3 3 -108.861670470458506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4807 %
Double Excitation Contribution (+/-): 5.8458 % / 65.6735 %
||T1||/||T2|| : 0.6310
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 | | 0.108279 |
| 7 5 | 1 1 | 66 | | -0.510524 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.446146 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.229259 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.624776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.106735
Printed all double excitations greater than 0.169138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8165 %
Double Excitation Contribution (+/-): 12.2034 % / 26.9801 %
||T1||/||T2|| : 1.2458
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 | | 0.761795 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.345040 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.350439 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.336655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.155970
Printed all double excitations greater than 0.125193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.9543 %
Double Excitation Contribution (+/-): 15.5899 % / 15.4559 %
||T1||/||T2|| : 1.4903
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 | | 0.810365 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.113523 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.209633 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.382436 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.262851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.166077
Printed all double excitations greater than 0.111437
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= 0.413420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347195 9.447664
2 0.358450 9.753932
3 0.416386 11.330445
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= 0.416386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347090 9.444801
2 0.358359 9.751438
3 0.416301 11.328114
Converged root to diff. 0.000086 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.858790407605227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8324 %
Double Excitation Contribution (+/-): 4.8713 % / 61.2963 %
||T1||/||T2|| : 0.7151
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 | | -0.559732 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.417081 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.208480 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.608839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.116331
Printed all double excitations greater than 0.162687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.2337 %
Double Excitation Contribution (+/-): 12.2440 % / 28.5223 %
||T1||/||T2|| : 1.2054
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 | | 0.750696 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.373650 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.332375 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.337074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.153927
Printed all double excitations greater than 0.127697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.2656 %
Double Excitation Contribution (+/-): 16.7920 % / 16.9424 %
||T1||/||T2|| : 1.4015
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 | | 0.794296 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.230482 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.396951 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.276577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.162807
Printed all double excitations greater than 0.116163
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= 0.358359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349157 9.501041
2 0.360112 9.799133
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= 0.360112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349103 9.499570
2 0.360085 9.798405
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.915006201682587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.3012 %
Double Excitation Contribution (+/-): 4.3161 % / 58.3827 %
||T1||/||T2|| : 0.7713
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 | | -0.589487 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.398049 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.195680 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.597087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.122149
Printed all double excitations greater than 0.158365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8379 %
Double Excitation Contribution (+/-): 12.3195 % / 29.8426 %
||T1||/||T2|| : 1.1712
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 | | 0.741001 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.390765 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.321772 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.338036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.152102
Printed all double excitations greater than 0.129865
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349473 9.509646
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349463 9.509362
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.925628304554493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.0372 %
Double Excitation Contribution (+/-): 4.1985 % / 57.7643 %
||T1||/||T2|| : 0.7835
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 | | -0.595625 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.393875 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.192861 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.594551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.123349
Printed all double excitations greater than 0.157433
*******************************************************************************
--------------------------
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= 0.532190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3755075084 10.2180790860
2 0.4362418821 11.8707454618
3 0.4515060754 12.2861052911
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.899583445785936
@@ 4 2 -108.838849072151433
@@ 4 3 -108.823584878820441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0284 %
Double Excitation Contribution : 99.9716 %
||T1||/||T2|| : 0.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | -0.011318 |
| 2 3 | 11 1 | 42 | | -0.003600 |
| 3 2 | 5 1 | 21 | | 0.011318 |
| 3 2 | 11 1 | 27 | | 0.003600 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486563 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486563 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486563 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.003371
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1454 %
Double Excitation Contribution : 99.8546 %
||T1||/||T2|| : 0.0382
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 | | 0.021407 |
| 2 3 | 2 1 | 33 | | 0.008696 |
| 3 2 | 1 1 | 17 | | 0.021407 |
| 3 2 | 2 1 | 18 | | 0.008696 |
| 4 1 | 1 2 | 9 | | 0.011250 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.300158 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.305657 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.577348 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.577348 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.305657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.007627
Printed all double excitations greater than 0.199855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7525 %
Double Excitation Contribution : 95.2475 %
||T1||/||T2|| : 0.2234
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 | | -0.142241 |
| 2 3 | 2 1 | 33 | | -0.043912 |
| 3 2 | 1 1 | 17 | | -0.142241 |
| 3 2 | 2 1 | 18 | | -0.043912 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.322382 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.598435 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.598435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.043600
Printed all double excitations greater than 0.195190
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= 0.451506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377900 10.283169
2 0.439607 11.962319
3 0.453989 12.353679
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= 0.453989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377828 10.281211
2 0.439508 11.959620
3 0.453915 12.351665
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.821175613187876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0285 %
Double Excitation Contribution : 99.9715 %
||T1||/||T2|| : 0.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | -0.011336 |
| 2 3 | 11 1 | 42 | | -0.003603 |
| 3 2 | 5 1 | 21 | | 0.011336 |
| 3 2 | 11 1 | 27 | | 0.003603 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486518 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486518 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486518 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.003376
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1397 %
Double Excitation Contribution : 99.8603 %
||T1||/||T2|| : 0.0374
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 | | 0.021101 |
| 2 3 | 2 1 | 33 | | 0.008401 |
| 3 2 | 1 1 | 17 | | 0.021101 |
| 3 2 | 2 1 | 18 | | 0.008401 |
| 4 1 | 1 2 | 9 | | 0.010765 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.284290 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.313717 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.577076 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.577076 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.313717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.007476
Printed all double excitations greater than 0.199860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0520 %
Double Excitation Contribution : 94.9480 %
||T1||/||T2|| : 0.2307
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 | | -0.146938 |
| 3 2 | 1 1 | 17 | | -0.146938 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.316930 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.595020 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.595020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.044953
Printed all double excitations greater than 0.194883
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= 0.439508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378244 10.292549
2 0.440086 11.975350
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= 0.440086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378228 10.292097
2 0.440063 11.974732
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.835027645885077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0285 %
Double Excitation Contribution : 99.9715 %
||T1||/||T2|| : 0.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | -0.011333 |
| 2 3 | 11 1 | 42 | | -0.003602 |
| 3 2 | 5 1 | 21 | | 0.011333 |
| 3 2 | 11 1 | 27 | | 0.003602 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486511 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486511 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486511 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.003375
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1403 %
Double Excitation Contribution : 99.8597 %
||T1||/||T2|| : 0.0375
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 | | 0.021186 |
| 2 3 | 2 1 | 33 | | 0.008407 |
| 3 2 | 1 1 | 17 | | 0.021186 |
| 3 2 | 2 1 | 18 | | 0.008407 |
| 4 1 | 1 2 | 9 | | 0.010701 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.282105 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.314334 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.577263 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.577263 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.314334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.007492
Printed all double excitations greater than 0.199860
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379963 10.339306
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379915 10.338003
Converged root to diff. 0.000048 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.895176314902528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0285 %
Double Excitation Contribution : 99.9715 %
||T1||/||T2|| : 0.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | -0.011349 |
| 2 3 | 11 1 | 42 | | -0.003604 |
| 3 2 | 5 1 | 21 | | 0.011349 |
| 3 2 | 11 1 | 27 | | 0.003604 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486478 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.486477 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.486478 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.486478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.003379
Printed all double excitations greater than 0.199971
*******************************************************************************
--------------------------
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= 0.546008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3090054937 8.4084672131
2 0.3606669985 9.8142482676
3 0.4512540494 12.2792473143
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.966085460494355
@@ 4 2 -108.914423955747452
@@ 4 3 -108.823836904841187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3555 %
Double Excitation Contribution (+/-): 0.0697 % / 99.5748 %
||T1||/||T2|| : 0.0597
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 | | -0.037357 |
| 3 2 | 1 1 | 17 | | -0.037357 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484149 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.480844 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.480844 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.011924
Printed all double excitations greater than 0.199644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1761 %
Double Excitation Contribution (+/-): 0.2024 % / 98.6215 %
||T1||/||T2|| : 0.1091
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 | | -0.071598 |
| 3 2 | 1 1 | 17 | | 0.071598 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.469726 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485276 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.485276 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.469726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.021690
Printed all double excitations greater than 0.198820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8394 %
Double Excitation Contribution (+/-): 2.3052 % / 93.8554 %
||T1||/||T2|| : 0.1998
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 | | 0.125513 |
| 2 3 | 2 1 | 33 | | 0.045618 |
| 3 2 | 1 1 | 17 | | -0.125513 |
| 3 2 | 2 1 | 18 | | -0.045618 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.786879 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.294977 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.294977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9104
Printed all single excitations greater than 0.039189
Printed all double excitations greater than 0.196123
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= 0.451254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312030 8.490775
2 0.364205 9.910509
3 0.455655 12.398997
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= 0.455655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311894 8.487064
2 0.364046 9.906207
3 0.455458 12.393631
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= 0.455458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311900 8.487231
2 0.364053 9.906399
3 0.455466 12.393855
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.819625131494107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3573 %
Double Excitation Contribution (+/-): 0.0697 % / 99.5730 %
||T1||/||T2|| : 0.0599
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 | | -0.037459 |
| 3 2 | 1 1 | 17 | | -0.037459 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484188 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.480691 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.480691 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.011955
Printed all double excitations greater than 0.199642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1999 %
Double Excitation Contribution (+/-): 0.1992 % / 98.6008 %
||T1||/||T2|| : 0.1102
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 | | -0.072316 |
| 3 2 | 1 1 | 17 | | 0.072316 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.471465 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.484178 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.484178 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.471465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.021908
Printed all double excitations greater than 0.198796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3817 %
Double Excitation Contribution (+/-): 2.4274 % / 93.1910 %
||T1||/||T2|| : 0.2141
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 | | 0.134709 |
| 2 3 | 2 1 | 33 | | 0.047613 |
| 3 2 | 1 1 | 17 | | -0.134709 |
| 3 2 | 2 1 | 18 | | -0.047613 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.774620 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.297845 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.297845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9046
Printed all single excitations greater than 0.041865
Printed all double excitations greater than 0.195569
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= 0.364053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314643 8.561875
2 0.367225 9.992688
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= 0.367225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314551 8.559356
2 0.367118 9.989791
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= 0.367118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314554 8.559441
2 0.367122 9.989887
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.907969366230191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3595 %
Double Excitation Contribution (+/-): 0.0697 % / 99.5708 %
||T1||/||T2|| : 0.0601
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 | | -0.037586 |
| 3 2 | 1 1 | 17 | | -0.037586 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484268 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.480515 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.480515 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.011992
Printed all double excitations greater than 0.199640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2231 %
Double Excitation Contribution (+/-): 0.1967 % / 98.5802 %
||T1||/||T2|| : 0.1113
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 | | -0.073010 |
| 3 2 | 1 1 | 17 | | 0.073010 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.473006 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483137 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.483137 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.473006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.022119
Printed all double excitations greater than 0.198773
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316060 8.600434
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316018 8.599276
Converged root to diff. 0.000043 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.959073356631109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3607 %
Double Excitation Contribution (+/-): 0.0697 % / 99.5696 %
||T1||/||T2|| : 0.0602
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 | | -0.037649 |
| 3 2 | 1 1 | 17 | | -0.037649 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484306 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.480430 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.480430 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.012011
Printed all double excitations greater than 0.199639
*******************************************************************************
--------------------------
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= 0.558794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2035063575 5.5376896843
2 0.3089872703 8.4079713269
3 0.5264959378 14.3266832481
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.071584596686662
@@ 5 2 -108.966103683976527
@@ 5 3 -108.748595016443076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8003 %
Double Excitation Contribution : 4.1997 %
||T1||/||T2|| : 4.7761
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 | | -0.686554 |
| 7 3 | 1 1 | 73 | | 0.686554 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.054374 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.062883 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.054374 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.062883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195755
Printed all double excitations greater than 0.040986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2992 %
Double Excitation Contribution : 3.7008 %
||T1||/||T2|| : 5.1011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | -0.240302 |
| 5 1 | 2 2 | 30 | | -0.306016 |
| 6 2 | 1 1 | 57 | | 0.624405 |
| 7 3 | 1 1 | 73 | | 0.624405 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.058841 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.058841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196264
Printed all double excitations greater than 0.038475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5476 %
Double Excitation Contribution : 7.4524 %
||T1||/||T2|| : 3.5240
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 | | 0.901549 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064146 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076617 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.084313 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.084313 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.059239 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.059239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9187
Printed all single excitations greater than 0.192403
Printed all double excitations greater than 0.054598
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= 0.526496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204426 5.562714
2 0.311615 8.479484
3 0.527164 14.344859
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= 0.527164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204408 5.562232
2 0.311568 8.478188
3 0.527152 14.344529
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.747939179912677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7953 %
Double Excitation Contribution : 4.2047 %
||T1||/||T2|| : 4.7732
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 | | -0.686497 |
| 7 3 | 1 1 | 73 | | 0.686497 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.054216 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.062773 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.054216 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.062773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195750
Printed all double excitations greater than 0.041011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2820 %
Double Excitation Contribution : 3.7180 %
||T1||/||T2|| : 5.0888
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 | | -0.244257 |
| 5 1 | 2 2 | 30 | | -0.308793 |
| 6 2 | 1 1 | 57 | | 0.622777 |
| 7 3 | 1 1 | 73 | | 0.622777 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.058763 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.058763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196247
Printed all double excitations greater than 0.038564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5726 %
Double Excitation Contribution : 7.4274 %
||T1||/||T2|| : 3.5304
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 | | 0.901089 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064055 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076490 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.084144 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.084144 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.059127 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.059127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9182
Printed all single excitations greater than 0.192429
Printed all double excitations greater than 0.054507
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= 0.311568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209654 5.704969
2 0.325592 8.859816
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= 0.325592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209352 5.696765
2 0.324831 8.839089
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= 0.324831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209368 5.697193
2 0.324868 8.840111
Converged root to diff. -0.000038 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.950222853095354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7708 %
Double Excitation Contribution : 4.2292 %
||T1||/||T2|| : 4.7587
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 | | -0.686198 |
| 7 3 | 1 1 | 73 | | 0.686198 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.053312 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.062163 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.053312 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.062163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195725
Printed all double excitations greater than 0.041130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1902 %
Double Excitation Contribution : 3.8098 %
||T1||/||T2|| : 5.0248
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 | | -0.265719 |
| 5 1 | 2 2 | 30 | | -0.323064 |
| 6 2 | 1 1 | 57 | | 0.613776 |
| 7 3 | 1 1 | 73 | | 0.613776 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.058232 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.058232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039037
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211710 5.760917
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211667 5.759757
Converged root to diff. 0.000043 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.063423762938157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7612 %
Double Excitation Contribution : 4.2388 %
||T1||/||T2|| : 4.7531
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 | | -0.686065 |
| 7 3 | 1 1 | 73 | | 0.686065 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.052865 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.061844 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.052865 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.061844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195715
Printed all double excitations greater than 0.041176
*******************************************************************************
--------------------------
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= 0.438685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1017087616 2.7676361891
2 0.1488523950 4.0504797121
3 0.4314351814 11.7399484824
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.173382192644027
@@ 5 2 -109.126238559188224
@@ 5 3 -108.843655772843462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3262 %
Double Excitation Contribution (+/-): 0.1672 % / 0.5066 %
||T1||/||T2|| : 12.1415
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 | | 0.691584 |
| 7 3 | 1 1 | 73 | | 0.691584 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003415 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003415 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005688 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006031 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005003 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005688 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006031 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005003 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010631 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004780 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008338 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004398 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004763 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004083 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003507 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003931 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003302 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003891 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003891 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003931 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003302 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004095 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008338 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008114 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004610 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004398 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007123 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005362 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003682 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003461 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003515 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010631 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004780 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004763 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004083 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003507 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006286 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004197 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005600 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003784 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003392 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005600 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003392 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011070 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004664 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004108 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006284 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011070 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006284 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003389 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004797 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003577 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003772 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004226 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004233 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013224 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004053 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003684 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003758 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006411 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004075 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004109 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007921 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004877 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011251 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007235 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003433 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011251 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007235 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006957 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003952 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003843 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003652 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003853 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006286 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004197 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011070 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003392 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004226 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004233 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005600 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003784 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003392 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006284 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011070 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004664 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004108 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006284 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004797 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003577 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003389 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003772 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005600 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011251 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007235 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003684 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003758 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006411 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004075 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006957 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003433 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003952 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003843 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004109 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007921 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004877 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011251 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007235 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013224 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004053 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003652 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003853 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004095 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008114 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004610 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007123 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005362 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003682 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003461 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.003283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2897 %
Double Excitation Contribution (+/-): 0.1112 % / 0.5991 %
||T1||/||T2|| : 11.8229
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 | | 0.694987 |
| 7 3 | 1 1 | 73 | | -0.694987 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005588 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005762 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004871 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005588 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005762 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004871 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009780 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004294 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008966 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011646 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.007120 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004758 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004911 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009904 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006864 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003952 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004818 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003884 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004289 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004390 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003764 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003410 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003764 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003410 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005359 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008966 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004308 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011646 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004010 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007120 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004758 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009904 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006864 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004818 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003884 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004289 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004390 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009780 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004294 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004911 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003952 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005944 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004226 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005071 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003708 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011128 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004655 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004131 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006295 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003534 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003542 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004068 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003669 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003595 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004444 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003996 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013258 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003961 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003554 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006046 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003405 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003587 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004846 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004927 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008113 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004952 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003427 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011083 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007143 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003525 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003448 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003828 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005944 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004226 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003534 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004444 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003996 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005071 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003708 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011128 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004655 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004131 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006295 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004068 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003669 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003542 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003595 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003525 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.003554 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006046 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003405 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004846 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003427 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003587 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004927 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008113 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.004952 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011083 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007143 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.013258 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003961 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003448 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003828 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005363 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005764 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003410 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007411 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005757 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005005 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006348 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004290 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005363 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005764 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003410 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005359 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007411 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004308 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004010 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005757 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005005 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006348 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.003371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1600 %
Double Excitation Contribution (+/-): 0.2797 % / 1.5603 %
||T1||/||T2|| : 7.3040
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 | | 0.801864 |
| 5 1 | 2 2 | 30 | | 0.524360 |
| 5 1 | 3 2 | 31 | | 0.231634 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.036232 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.036232 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.033615 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.033615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198151
Printed all double excitations greater than 0.027129
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= 0.431435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101763 2.769106
2 0.148983 4.054047
3 0.431474 11.741017
Converged root to diff. -0.000039 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.843616494750776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3262 %
Double Excitation Contribution (+/-): 0.1672 % / 0.5066 %
||T1||/||T2|| : 12.1414
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 | | 0.691584 |
| 7 3 | 1 1 | 73 | | 0.691584 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003415 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003415 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005688 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006031 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005003 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005688 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006031 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005003 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010631 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004780 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008338 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004398 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004763 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004083 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003507 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003931 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003302 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003891 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003891 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003931 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003302 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004095 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008338 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008114 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004610 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004398 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007123 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005362 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003682 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003461 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003515 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010631 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004780 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004763 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004083 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003507 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006286 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004197 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005601 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003784 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003392 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005601 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003392 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011070 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004664 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004108 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006284 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011070 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006284 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003389 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004797 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003577 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003772 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004226 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004233 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013224 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004053 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003684 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003758 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006411 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004075 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004109 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007921 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004877 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011251 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007235 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003433 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011251 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007235 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006957 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003952 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003843 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003652 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003853 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006286 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004197 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011070 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003392 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004226 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004233 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005601 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003784 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003392 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006284 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011070 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004664 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004108 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006284 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004797 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003577 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003389 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003772 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005601 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011251 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007235 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003684 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003758 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006411 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004075 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006957 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003433 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003952 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003843 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004109 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007921 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004877 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011251 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007235 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013224 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004053 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003652 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003853 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004095 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008114 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004610 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007123 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005362 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003682 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003461 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.003283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2898 %
Double Excitation Contribution (+/-): 0.1112 % / 0.5990 %
||T1||/||T2|| : 11.8243
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 | | 0.694981 |
| 7 3 | 1 1 | 73 | | -0.694981 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005588 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005764 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004872 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005588 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005764 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004872 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009769 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004292 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008973 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011661 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.007130 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004762 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004908 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009900 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006864 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003949 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004817 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003883 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004288 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004390 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003764 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003408 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003764 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003408 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005360 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008973 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004304 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011661 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004008 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007130 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004762 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009900 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006864 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004817 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003883 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004288 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004390 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009769 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004292 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004908 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003949 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005944 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004226 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005070 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003707 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011124 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004655 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004131 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006295 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003535 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003541 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004067 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003667 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003595 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004445 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003994 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013250 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003959 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003555 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006046 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003406 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003586 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004845 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004918 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008107 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004951 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003426 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011079 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007143 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003524 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003450 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003827 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005944 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004226 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003535 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004445 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003994 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005070 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003707 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011124 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004655 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004131 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006295 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004067 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003667 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003541 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003595 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003524 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.003555 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006046 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003406 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004845 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003426 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003586 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004918 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008107 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.004951 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011079 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007143 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.013250 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003959 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003450 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003827 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005363 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005762 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003410 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007403 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005756 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005003 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006346 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004290 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005363 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005762 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003410 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005360 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007403 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004304 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004008 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005756 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005003 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006346 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1600 %
Double Excitation Contribution (+/-): 0.2797 % / 1.5603 %
||T1||/||T2|| : 7.3040
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 | | 0.801864 |
| 5 1 | 2 2 | 30 | | 0.524359 |
| 5 1 | 3 2 | 31 | | 0.231634 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.036232 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.036232 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.033615 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.033615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198151
Printed all double excitations greater than 0.027129
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= 0.148983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103789 2.824230
2 0.153234 4.169721
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= 0.153234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103765 2.823592
2 0.153182 4.168304
Converged root to diff. 0.000052 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.121908588951968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3324 %
Double Excitation Contribution (+/-): 0.1665 % / 0.5011 %
||T1||/||T2|| : 12.1978
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 | | 0.691331 |
| 7 3 | 1 1 | 73 | | 0.691331 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003447 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003447 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005719 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006047 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005025 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005719 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006047 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005025 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010490 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004710 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008177 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004320 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004593 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004060 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003505 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003880 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003756 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003756 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003880 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004227 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008177 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008198 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004698 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004320 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003294 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007018 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005303 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003655 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003420 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003483 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010490 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004710 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004593 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004060 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003505 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006275 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004194 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005568 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003776 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003396 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005568 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003396 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011012 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004646 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004101 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006274 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011012 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006274 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003376 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004757 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003530 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003773 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004182 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004166 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013049 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004013 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003688 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003773 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006409 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004083 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003907 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007798 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004828 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011198 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007225 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003421 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011198 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007225 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006926 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003948 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003836 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003654 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003847 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006275 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004194 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011012 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003396 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004182 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004166 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005568 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003776 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003396 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006274 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011012 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004646 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004101 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006274 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004757 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003530 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003376 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003773 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005568 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011198 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007225 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003688 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003773 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006409 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004083 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006926 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003421 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003948 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003836 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003907 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007798 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004828 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011198 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007225 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013049 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004013 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003654 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003847 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004227 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008198 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004698 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003294 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007018 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005303 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003655 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003420 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2900 %
Double Excitation Contribution (+/-): 0.1094 % / 0.6006 %
||T1||/||T2|| : 11.8260
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 | | 0.694734 |
| 7 3 | 1 1 | 73 | | -0.694734 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005637 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005801 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004911 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005637 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005801 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004911 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009628 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004213 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009519 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012086 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.007490 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004912 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004720 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009860 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006842 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003919 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004812 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003871 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004255 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004360 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003715 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003715 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005128 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009519 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004211 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012086 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003890 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007490 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004912 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009860 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006842 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004812 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003871 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004255 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004360 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009628 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004213 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004720 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003919 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005939 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004228 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005034 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003708 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011067 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004647 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004130 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006288 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003548 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003534 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004050 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003621 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003600 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004420 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003952 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013140 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003936 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003578 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006069 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003436 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003587 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004849 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004630 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008009 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004922 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003419 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011020 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007132 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003520 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003452 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003820 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005939 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004228 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003548 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004420 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003952 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005034 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003708 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011067 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004647 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004130 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006288 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004050 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003621 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003534 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003600 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003520 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.003578 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006069 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003436 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004849 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003419 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003587 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004630 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008009 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.004922 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011020 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007132 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.013140 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003936 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003452 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003820 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005341 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005739 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003406 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007319 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005748 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004979 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006320 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004283 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005341 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005739 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003406 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005128 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007319 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004211 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003890 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005748 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004979 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006320 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003370
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.103765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104066 2.831770
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104064 2.831727
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.171026889221181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3334 %
Double Excitation Contribution (+/-): 0.1664 % / 0.5003 %
||T1||/||T2|| : 12.2068
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 | | 0.691300 |
| 7 3 | 1 1 | 73 | | 0.691300 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003451 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003451 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005721 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006049 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005027 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.005721 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006049 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005027 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010470 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004699 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008154 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004308 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004571 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004057 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003505 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003872 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003736 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003736 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003872 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004241 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008154 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008209 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004709 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004308 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003300 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007001 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005293 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003651 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003412 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003477 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010470 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004699 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004571 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004057 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003505 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006272 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004194 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005564 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003775 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003397 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005564 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003397 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011003 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004643 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004101 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006273 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011003 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006273 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003373 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004751 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003525 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003773 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004172 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004156 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013023 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004006 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.003688 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003774 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006409 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004083 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003881 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007781 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004821 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011191 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007223 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003418 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011191 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007223 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006921 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003946 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003834 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003654 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003846 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006272 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004194 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011003 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003397 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004172 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004156 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005564 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003775 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003397 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006273 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011003 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004643 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004101 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006273 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004751 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003525 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003373 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003773 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005564 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011191 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007223 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003688 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003774 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006409 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004083 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006921 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003418 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003946 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003834 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003881 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007781 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004821 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011191 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007223 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013023 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004006 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003654 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003846 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004241 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008209 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004709 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003300 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007001 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005293 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003651 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003412 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003266
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.644758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2120948049 5.7713932243
2 0.4618911962 12.5686988030
3 0.5991214362 16.3029235898
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.062996149358469
@@ 6 2 -108.813199758031118
@@ 6 3 -108.675969517997274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3001 %
Double Excitation Contribution : 6.6999 %
||T1||/||T2|| : 3.7317
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 | | 0.955165 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.070269 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.141984 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085694 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193184
Printed all double excitations greater than 0.051768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2560 %
Double Excitation Contribution : 5.7440 %
||T1||/||T2|| : 4.0509
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 | | 0.850012 |
| 5 2 | 2 1 | 34 | | 0.407873 |
| 5 2 | 3 1 | 35 | | 0.200748 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.106137 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194171
Printed all double excitations greater than 0.047933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6981 %
Double Excitation Contribution : 66.3019 %
||T1||/||T2|| : 0.7129
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 | | 0.157264 |
| 6 1 | 1 1 | 1 | | -0.526916 |
| 6 1 | 1 2 | 17 | | 0.116566 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.594836 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.221822 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.428751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.116100
Printed all double excitations greater than 0.162852
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= 0.599121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212820 5.791129
2 0.462983 12.598412
3 0.601207 16.359668
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= 0.601207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212789 5.790283
2 0.462937 12.597164
3 0.601114 16.357136
Converged root to diff. 0.000093 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.673977264968542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3129 %
Double Excitation Contribution : 6.6871 %
||T1||/||T2|| : 3.7355
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 | | 0.955193 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.070108 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.141930 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085657 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193197
Printed all double excitations greater than 0.051719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2912 %
Double Excitation Contribution : 5.7088 %
||T1||/||T2|| : 4.0641
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 | | 0.849721 |
| 5 2 | 2 1 | 34 | | 0.408683 |
| 5 2 | 3 1 | 35 | | 0.201175 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.105195 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194207
Printed all double excitations greater than 0.047786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0190 %
Double Excitation Contribution : 65.9810 %
||T1||/||T2|| : 0.7180
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 | | 0.156066 |
| 6 1 | 1 1 | 1 | | -0.530028 |
| 6 1 | 1 2 | 17 | | 0.117265 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.592991 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.220279 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.428296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.116652
Printed all double excitations greater than 0.162457
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= 0.462937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214755 5.843792
2 0.465882 12.677288
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= 0.465882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214719 5.842795
2 0.465824 12.675724
Converged root to diff. 0.000057 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.809266659187855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3547 %
Double Excitation Contribution : 6.6453 %
||T1||/||T2|| : 3.7481
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 | | 0.955310 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.069651 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.141665 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085469 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193240
Printed all double excitations greater than 0.051557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3837 %
Double Excitation Contribution : 5.6163 %
||T1||/||T2|| : 4.0994
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 | | 0.848898 |
| 5 2 | 2 1 | 34 | | 0.410953 |
| 5 2 | 3 1 | 35 | | 0.202257 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.102707 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194302
Printed all double excitations greater than 0.047398
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217626 5.921892
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217598 5.921133
Converged root to diff. 0.000028 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.057493299422489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4306 %
Double Excitation Contribution : 6.5694 %
||T1||/||T2|| : 3.7712
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 | | 0.955558 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.068936 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.141039 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085002 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.057837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193319
Printed all double excitations greater than 0.051262
*******************************************************************************
--------------------------
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= 0.635464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1708230421 4.6483314316
2 0.4235116379 11.5243378962
3 0.5739697199 15.6185105740
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.104267912090222
@@ 6 2 -108.851579316334195
@@ 6 3 -108.701121234297887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5129 %
Double Excitation Contribution (+/-): 0.2611 % / 1.2260 %
||T1||/||T2|| : 8.1391
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 | | 0.979038 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026830 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028157 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7384 %
Double Excitation Contribution (+/-): 0.1711 % / 1.0905 %
||T1||/||T2|| : 8.8468
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 | | 0.822822 |
| 5 2 | 2 1 | 34 | | 0.485477 |
| 5 2 | 3 1 | 35 | | 0.242567 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.040767 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.030273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4783 %
Double Excitation Contribution (+/-): 13.6513 % / 69.8704 %
||T1||/||T2|| : 0.4442
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 | | -0.153806 |
| 6 1 | 1 1 | 1 | | 0.344598 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.533188 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.348743 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.577115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.081187
Printed all double excitations greater than 0.182780
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= 0.573970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171768 4.674057
2 0.424764 11.558423
3 0.577057 15.702526
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= 0.577057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171721 4.672759
2 0.424710 11.556935
3 0.576910 15.698522
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= 0.576910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171723 4.672811
2 0.424712 11.557006
3 0.576917 15.698702
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.698174254606670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5162 %
Double Excitation Contribution (+/-): 0.2599 % / 1.2239 %
||T1||/||T2|| : 8.1484
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 | | 0.978990 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026782 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028347 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7484 %
Double Excitation Contribution (+/-): 0.1703 % / 1.0813 %
||T1||/||T2|| : 8.8826
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 | | 0.822021 |
| 5 2 | 2 1 | 34 | | 0.486572 |
| 5 2 | 3 1 | 35 | | 0.243091 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.040280 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.030074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3228 %
Double Excitation Contribution (+/-): 13.3361 % / 69.3411 %
||T1||/||T2|| : 0.4577
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 | | -0.155226 |
| 6 1 | 1 1 | 1 | | 0.354664 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.528041 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.344553 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.577477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.083241
Printed all double excitations greater than 0.181854
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= 0.424712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173766 4.728415
2 0.427422 11.630745
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= 0.427422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173737 4.727635
2 0.427382 11.629669
Converged root to diff. 0.000040 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.847708487430040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5256 %
Double Excitation Contribution (+/-): 0.2571 % / 1.2173 %
||T1||/||T2|| : 8.1746
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 | | 0.978886 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026667 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028698 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7699 %
Double Excitation Contribution (+/-): 0.1685 % / 1.0615 %
||T1||/||T2|| : 8.9608
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 | | 0.820279 |
| 5 2 | 2 1 | 34 | | 0.488959 |
| 5 2 | 3 1 | 35 | | 0.244175 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.039240 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.029606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022182
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176457 4.801645
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176436 4.801059
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.098655287943217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5413 %
Double Excitation Contribution (+/-): 0.2525 % / 1.2062 %
||T1||/||T2|| : 8.2190
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 | | 0.978778 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026504 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029141 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024156
*******************************************************************************
--------------------------
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= 0.644758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2120948049 5.7713932243
2 0.4618911962 12.5686988030
3 0.5991214362 16.3029235898
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.062996149358469
@@ 7 2 -108.813199758031132
@@ 7 3 -108.675969517997274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3001 %
Double Excitation Contribution : 6.6999 %
||T1||/||T2|| : 3.7317
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 | | 0.955165 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.070269 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085694 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.141984 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193184
Printed all double excitations greater than 0.051768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2560 %
Double Excitation Contribution : 5.7440 %
||T1||/||T2|| : 4.0509
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 | | 0.850012 |
| 5 3 | 2 1 | 42 | | 0.407873 |
| 5 3 | 3 1 | 43 | | 0.200748 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.106137 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194171
Printed all double excitations greater than 0.047933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6981 %
Double Excitation Contribution : 66.3019 %
||T1||/||T2|| : 0.7129
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 | | 0.157264 |
| 7 1 | 1 1 | 1 | | -0.526916 |
| 7 1 | 1 2 | 17 | | 0.116566 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.221822 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.594836 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.428751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.116100
Printed all double excitations greater than 0.162852
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= 0.599121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212820 5.791129
2 0.462983 12.598412
3 0.601207 16.359668
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= 0.601207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212789 5.790283
2 0.462937 12.597164
3 0.601114 16.357136
Converged root to diff. 0.000093 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.673977264968542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3129 %
Double Excitation Contribution : 6.6871 %
||T1||/||T2|| : 3.7355
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 | | 0.955193 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.070108 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085657 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.141930 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193197
Printed all double excitations greater than 0.051719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2912 %
Double Excitation Contribution : 5.7088 %
||T1||/||T2|| : 4.0641
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 | | 0.849721 |
| 5 3 | 2 1 | 42 | | 0.408683 |
| 5 3 | 3 1 | 43 | | 0.201175 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.105195 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194207
Printed all double excitations greater than 0.047786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0190 %
Double Excitation Contribution : 65.9810 %
||T1||/||T2|| : 0.7180
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 | | 0.156066 |
| 7 1 | 1 1 | 1 | | -0.530028 |
| 7 1 | 1 2 | 17 | | 0.117265 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.220279 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.592991 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.428296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.116652
Printed all double excitations greater than 0.162457
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= 0.462937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214755 5.843792
2 0.465882 12.677288
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= 0.465882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.214719 5.842795
2 0.465824 12.675724
Converged root to diff. 0.000057 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.809266659187855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3547 %
Double Excitation Contribution : 6.6453 %
||T1||/||T2|| : 3.7481
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 | | 0.955310 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.069651 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085469 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.141665 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193240
Printed all double excitations greater than 0.051557
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3837 %
Double Excitation Contribution : 5.6163 %
||T1||/||T2|| : 4.0994
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 | | 0.848898 |
| 5 3 | 2 1 | 42 | | 0.410953 |
| 5 3 | 3 1 | 43 | | 0.202257 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.102707 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.056082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.194302
Printed all double excitations greater than 0.047398
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217626 5.921892
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217598 5.921133
Converged root to diff. 0.000028 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.057493299422489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4306 %
Double Excitation Contribution : 6.5694 %
||T1||/||T2|| : 3.7712
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 | | 0.955558 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.068936 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085002 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.141039 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.057837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193319
Printed all double excitations greater than 0.051262
*******************************************************************************
--------------------------
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= 0.635464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1708230421 4.6483314316
2 0.4235116379 11.5243378962
3 0.5739697199 15.6185105740
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.104267912090222
@@ 7 2 -108.851579316334195
@@ 7 3 -108.701121234297901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5129 %
Double Excitation Contribution (+/-): 0.2611 % / 1.2260 %
||T1||/||T2|| : 8.1391
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 | | 0.979038 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026830 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051693 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7384 %
Double Excitation Contribution (+/-): 0.1711 % / 1.0905 %
||T1||/||T2|| : 8.8468
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 | | 0.822822 |
| 5 3 | 2 1 | 42 | | 0.485477 |
| 5 3 | 3 1 | 43 | | 0.242567 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.040767 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.030273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198734
Printed all double excitations greater than 0.022464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4783 %
Double Excitation Contribution (+/-): 13.6513 % / 69.8704 %
||T1||/||T2|| : 0.4442
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 | | -0.153806 |
| 7 1 | 1 1 | 1 | | 0.344598 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.348743 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.533188 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.577115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.081187
Printed all double excitations greater than 0.182780
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= 0.573970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171768 4.674057
2 0.424764 11.558423
3 0.577057 15.702526
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= 0.577057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171721 4.672759
2 0.424710 11.556935
3 0.576910 15.698522
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= 0.576910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171723 4.672811
2 0.424712 11.557006
3 0.576917 15.698702
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.698174254606670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5162 %
Double Excitation Contribution (+/-): 0.2599 % / 1.2239 %
||T1||/||T2|| : 8.1484
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 | | 0.978990 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026782 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051655 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198511
Printed all double excitations greater than 0.024362
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7484 %
Double Excitation Contribution (+/-): 0.1703 % / 1.0813 %
||T1||/||T2|| : 8.8826
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 | | 0.822021 |
| 5 3 | 2 1 | 42 | | 0.486572 |
| 5 3 | 3 1 | 43 | | 0.243091 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.040280 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.030074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198745
Printed all double excitations greater than 0.022375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3228 %
Double Excitation Contribution (+/-): 13.3361 % / 69.3411 %
||T1||/||T2|| : 0.4577
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 | | -0.155226 |
| 7 1 | 1 1 | 1 | | 0.354664 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.344553 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.528041 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.577477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.083241
Printed all double excitations greater than 0.181854
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= 0.424712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173766 4.728415
2 0.427422 11.630745
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= 0.427422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173737 4.727635
2 0.427382 11.629669
Converged root to diff. 0.000040 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.847708487430040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5256 %
Double Excitation Contribution (+/-): 0.2571 % / 1.2173 %
||T1||/||T2|| : 8.1746
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 | | 0.978886 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026667 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051494 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7699 %
Double Excitation Contribution (+/-): 0.1685 % / 1.0615 %
||T1||/||T2|| : 8.9608
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 | | 0.820279 |
| 5 3 | 2 1 | 42 | | 0.488959 |
| 5 3 | 3 1 | 43 | | 0.244175 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.039240 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.029606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022182
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176457 4.801645
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176436 4.801059
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.098655287943217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5413 %
Double Excitation Contribution (+/-): 0.2525 % / 1.2062 %
||T1||/||T2|| : 8.2190
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 | | 0.978778 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026504 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051200 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.024156
*******************************************************************************
--------------------------
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= 0.726956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1783610533 4.8534511483
2 0.1979480836 5.3864413577
3 0.6955949006 18.9281000960
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.096729900973074
@@ 8 2 -109.077142870587025
@@ 8 3 -108.579496053583597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3179 %
Double Excitation Contribution : 2.6821 %
||T1||/||T2|| : 6.0236
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 | | 0.690946 |
| 7 2 | 1 1 | 17 | | -0.690946 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009242 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010383 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008449 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009242 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010383 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008449 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011313 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022610 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012430 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011621 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011095 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009791 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007582 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017337 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019226 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012890 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.006845 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011095 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012487 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008576 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011459 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007560 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022610 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012430 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011621 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011095 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012487 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008576 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009791 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007582 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011459 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007560 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011313 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017337 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019226 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012890 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.006845 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011095 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011687 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008373 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021587 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010389 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012258 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021587 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012258 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007581 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007686 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007434 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010389 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007082 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007082 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009619 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009619 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022272 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022272 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014357 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014357 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006711 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008056 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011687 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008373 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010389 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010389 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021587 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012258 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021587 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012258 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007581 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007686 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007434 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022272 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007082 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009619 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007082 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009619 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022272 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014357 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014357 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006711 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008056 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011313 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011095 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008513 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008913 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015038 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008892 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006816 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011095 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.008034 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011130 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012487 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007550 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006875 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007833 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008576 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015309 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013370 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011313 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011095 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015309 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008892 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013370 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008913 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011095 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.008034 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011130 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012487 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007550 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006875 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007833 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008576 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008513 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015038 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197300
Printed all double excitations greater than 0.006551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8338 %
Double Excitation Contribution : 4.1662 %
||T1||/||T2|| : 4.7961
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 | | 0.686907 |
| 7 2 | 1 1 | 17 | | 0.686907 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055331 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.063492 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055331 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.063492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195790
Printed all double excitations greater than 0.040822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7335 %
Double Excitation Contribution : 18.2665 %
||T1||/||T2|| : 2.1153
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 | | 0.630766 |
| 7 2 | 2 1 | 18 | | 0.630778 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.098918 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.109809 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.098916 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.109810 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.099502 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.099503 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.150739 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.105035 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.105033 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.150738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.180813
Printed all double excitations greater than 0.085479
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= 0.695595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179542 4.885599
2 0.199098 5.417721
3 0.696410 18.950287
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= 0.696410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179514 4.884826
2 0.199070 5.416960
3 0.696391 18.949764
Converged root to diff. 0.000019 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.578699925554830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3073 %
Double Excitation Contribution : 2.6927 %
||T1||/||T2|| : 6.0114
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 | | 0.690859 |
| 7 2 | 1 1 | 17 | | -0.690859 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009270 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010404 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008474 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009270 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010404 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008474 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011312 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022836 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012619 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011758 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011088 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009811 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007593 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017519 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019389 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013011 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.006897 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011088 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012485 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008576 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011489 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007574 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022836 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012619 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011758 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011088 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012485 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008576 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009811 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007593 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011489 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007574 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011312 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017519 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019389 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013011 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.006897 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011088 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011689 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008375 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021583 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010388 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012259 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021583 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012259 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007579 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007667 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007439 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010388 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007093 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007093 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009636 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009636 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022268 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022268 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014358 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014358 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006718 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008056 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011689 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008375 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010388 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010388 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021583 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012259 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021583 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012259 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007579 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007667 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007439 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022268 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007093 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009636 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007093 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009636 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022268 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014358 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014358 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006718 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008056 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011312 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011088 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.008712 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008908 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015043 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008889 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006825 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011088 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.007937 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011028 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012485 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007531 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006862 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007828 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008576 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015482 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013365 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011312 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011088 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015482 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008889 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013365 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008908 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011088 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.007937 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011028 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012485 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007531 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006862 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007828 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008576 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.008712 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015043 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197289
Printed all double excitations greater than 0.006564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8266 %
Double Excitation Contribution : 4.1734 %
||T1||/||T2|| : 4.7918
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 | | 0.686834 |
| 7 2 | 1 1 | 17 | | 0.686834 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055147 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.063367 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055147 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.063367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8863 %
Double Excitation Contribution : 18.1137 %
||T1||/||T2|| : 2.1262
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 | | 0.631315 |
| 7 2 | 2 1 | 18 | | 0.631323 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.098719 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.109547 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.098718 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.109548 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.098395 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.098396 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.150059 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.104616 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.104615 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.150057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.180982
Printed all double excitations greater than 0.085120
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= 0.199070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192499 5.238155
2 0.211905 5.766224
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= 0.211905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192258 5.231597
2 0.211664 5.759658
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= 0.211664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192262 5.231716
2 0.211668 5.759778
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.063423004522974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1982 %
Double Excitation Contribution : 2.8018 %
||T1||/||T2|| : 5.8899
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 | | 0.689925 |
| 7 2 | 1 1 | 17 | | -0.689925 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009565 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010641 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008731 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009565 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010641 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008731 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011279 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.025163 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014431 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.013144 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.006724 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011008 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009986 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007696 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.019286 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020934 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014208 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007401 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011008 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012438 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008556 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011811 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007715 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.025163 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014431 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.013144 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.006724 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011008 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012438 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008556 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009986 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007696 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011811 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007715 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011279 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.019286 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020934 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014208 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007401 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011008 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011690 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008394 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021500 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010337 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012263 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021500 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012263 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007522 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007449 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007464 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010337 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007169 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007169 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009770 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009770 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022182 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022182 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014361 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014361 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006752 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008050 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011690 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008394 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010337 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010337 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021500 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012263 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021500 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012263 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007522 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007449 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007464 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022182 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007169 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009770 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007169 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009770 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022182 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014361 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014361 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006752 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008050 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011279 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006858 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011008 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.009086 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010647 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008836 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015061 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008855 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006906 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011008 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.006892 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009916 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012438 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007330 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007749 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008556 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017149 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013235 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011279 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011008 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017149 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006858 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008855 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013235 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008836 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011008 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.006892 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009916 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012438 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007330 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007749 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008556 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.009086 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010647 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015061 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.006695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7613 %
Double Excitation Contribution : 4.2387 %
||T1||/||T2|| : 4.7531
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 | | 0.686062 |
| 7 2 | 1 1 | 17 | | 0.686062 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.052869 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.061853 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.052869 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.061853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195715
Printed all double excitations greater than 0.041176
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192622 5.241507
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192618 5.241409
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.082472721623773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1956 %
Double Excitation Contribution : 2.8044 %
||T1||/||T2|| : 5.8872
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 | | 0.689905 |
| 7 2 | 1 1 | 17 | | -0.689905 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009574 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010652 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008738 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009574 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010652 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008738 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011278 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.025209 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014477 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.013178 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.006741 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011007 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009987 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007698 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.019322 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020973 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014237 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007415 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011007 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012437 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008555 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011815 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007717 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.025209 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014477 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.013178 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.006741 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011007 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012437 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008555 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009987 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007698 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011815 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007717 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011278 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.019322 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020973 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014237 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007415 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011007 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011689 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.008395 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021497 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010336 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012263 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021497 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.012263 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007520 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007446 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007465 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010336 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007169 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007169 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009770 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009770 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022180 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022180 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.014361 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014361 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006754 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008049 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011689 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.008395 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010336 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010336 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021497 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.012263 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021497 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012263 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007520 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007446 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007465 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022180 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007169 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009770 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007169 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009770 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022180 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014361 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.014361 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006754 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008049 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011278 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006896 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011007 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.009143 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010692 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008833 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015055 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008853 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006906 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011007 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.006871 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009893 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012437 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007327 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007747 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008555 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017188 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013227 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011278 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011007 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017188 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006896 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008853 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013227 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008833 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011007 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.006871 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009893 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012437 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007327 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007747 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008555 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.009143 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010692 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015055 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197176
Printed all double excitations greater than 0.006698
*******************************************************************************
--------------------------
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= 0.725899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1424837256 3.8771794004
2 0.1714568968 4.6655794931
3 0.6363126058 17.3149467942
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.132607228652901
@@ 8 2 -109.103634057475617
@@ 8 3 -108.638778348427820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2917 %
Double Excitation Contribution (+/-): 0.1139 % / 0.5944 %
||T1||/||T2|| : 11.8400
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 | | 0.695352 |
| 7 2 | 1 1 | 17 | | 0.695352 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005510 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005701 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004807 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005510 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005701 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004807 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005558 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.005463 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004031 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005775 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003999 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012432 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.007807 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006892 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003408 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005558 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005463 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004031 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005775 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003999 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005720 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012432 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004440 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.007807 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004175 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006892 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003408 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005945 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004221 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011186 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004472 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004040 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003699 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006301 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003512 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004661 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004129 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003548 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004084 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003729 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003585 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005111 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013370 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003980 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003511 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003574 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006003 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004825 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003527 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005345 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.008220 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004976 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005030 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003432 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011143 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007152 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003444 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003831 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005945 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004221 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003699 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005111 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003512 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004661 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004129 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011186 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006301 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004084 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003729 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003548 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003585 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004472 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004040 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011143 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003511 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006003 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003574 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004825 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003432 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005345 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.008220 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004976 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003527 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005030 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007152 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013370 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003980 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003444 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003831 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005386 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005785 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003413 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.003854 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007253 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004333 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003385 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005770 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005188 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006375 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003833 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003465 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003986 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004296 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005021 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004711 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003920 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005386 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005785 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003413 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004175 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005770 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005021 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.004711 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004333 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003920 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.005188 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006375 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003833 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003465 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003986 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004296 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005720 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004440 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.003854 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007253 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.003366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7875 %
Double Excitation Contribution (+/-): 0.1355 % / 1.0770 %
||T1||/||T2|| : 9.0261
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 | | -0.695661 |
| 7 2 | 1 1 | 17 | | 0.695661 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.028793 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.032343 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.028793 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.032343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198784
Printed all double excitations greater than 0.022023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7047 %
Double Excitation Contribution (+/-): 0.7782 % / 96.5171 %
||T1||/||T2|| : 0.1667
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 | | 0.055124 |
| 6 3 | 2 1 | 34 | | -0.044096 |
| 7 2 | 2 1 | 18 | | -0.044096 |
| 8 1 | 1 2 | 9 | | -0.129682 |
| 8 1 | 2 2 | 10 | | 0.048623 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672941 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.032892
Printed all double excitations greater than 0.197277
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= 0.636313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144777 3.939586
2 0.174024 4.735436
3 0.640392 17.425951
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= 0.640392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144684 3.937043
2 0.173922 4.732661
3 0.640212 17.421049
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= 0.640212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144688 3.937156
2 0.173927 4.732784
3 0.640219 17.421256
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.634871539053321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2908 %
Double Excitation Contribution (+/-): 0.1129 % / 0.5962 %
||T1||/||T2|| : 11.8326
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 | | 0.695221 |
| 7 2 | 1 1 | 17 | | 0.695221 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005538 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005724 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004830 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005538 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005724 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004830 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005725 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.005609 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004130 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005777 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004003 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012543 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.007925 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006977 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003448 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005725 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005609 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004130 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005777 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004003 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005598 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012543 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004391 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.007925 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004119 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006977 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003448 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005946 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004223 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011166 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004464 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004025 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003702 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006299 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003521 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004659 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004130 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003546 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004080 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003708 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003589 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005098 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013331 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003974 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003528 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003580 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006018 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003373 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004834 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003526 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005195 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.008181 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004968 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005022 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003431 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011123 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007150 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003447 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003830 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005946 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004223 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003702 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005098 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003521 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004659 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004130 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011166 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006299 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004080 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003708 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003546 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003589 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004464 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004025 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011123 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003528 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006018 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003373 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003580 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004834 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003431 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005195 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.008181 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004968 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003526 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005022 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007150 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013331 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003974 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003447 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003830 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005379 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005778 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003413 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.003998 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007228 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004319 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003385 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005765 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005091 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006367 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003811 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003446 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003974 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004294 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004812 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004855 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003906 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005379 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005778 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003413 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004119 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005765 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004812 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.004855 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004319 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003906 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.005091 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006367 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003811 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003446 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003974 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004294 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005598 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004391 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.003998 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007228 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.003368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7920 %
Double Excitation Contribution (+/-): 0.1347 % / 1.0734 %
||T1||/||T2|| : 9.0432
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 | | -0.695556 |
| 7 2 | 1 1 | 17 | | 0.695556 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.028431 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.032134 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.028431 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.032134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7905 %
Double Excitation Contribution (+/-): 0.7715 % / 96.4381 %
||T1||/||T2|| : 0.1694
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 | | 0.056246 |
| 6 3 | 2 1 | 34 | | -0.046018 |
| 7 2 | 2 1 | 18 | | -0.046018 |
| 8 1 | 1 2 | 9 | | -0.131063 |
| 8 1 | 2 2 | 10 | | 0.048784 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672505 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.033409
Printed all double excitations greater than 0.197190
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= 0.173927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152910 4.160893
2 0.183319 4.988355
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= 0.183319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152792 4.157670
2 0.183186 4.984755
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= 0.183186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152793 4.157715
2 0.183188 4.984806
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.091902684075166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2900 %
Double Excitation Contribution (+/-): 0.1095 % / 0.6004 %
||T1||/||T2|| : 11.8257
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 | | 0.694753 |
| 7 2 | 1 1 | 17 | | 0.694753 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005633 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005798 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004908 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005633 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005798 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004908 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006253 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006070 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004444 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005769 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004005 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012860 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008283 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007239 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003571 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006253 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006070 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004444 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005769 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004005 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005151 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012860 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004217 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008283 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003900 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007239 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003571 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005940 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004228 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011071 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004422 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003955 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003708 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006288 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003548 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004647 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004130 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003534 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004051 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003625 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003600 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005037 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013147 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003937 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003577 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003587 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006066 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003434 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004849 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003520 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004651 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.008015 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004924 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004980 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003420 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011024 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007133 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003453 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003821 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005940 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004228 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003708 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005037 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003548 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004647 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004130 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011071 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006288 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004051 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003625 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003534 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003600 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004422 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003955 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011024 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003577 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006066 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003434 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003587 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004849 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003420 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004651 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.008015 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004924 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003520 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004980 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007133 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013147 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003937 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003453 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003821 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005343 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005741 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003406 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.003939 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004454 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007113 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004258 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003378 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005749 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004735 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006322 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003720 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003920 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004284 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004100 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005310 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003840 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005343 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005741 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003406 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003900 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005749 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004100 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005310 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004258 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003840 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004735 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006322 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003720 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003920 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004284 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005151 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.003939 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004217 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004454 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007113 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8134 %
Double Excitation Contribution (+/-): 0.1312 % / 1.0555 %
||T1||/||T2|| : 9.1253
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 | | -0.695195 |
| 7 2 | 1 1 | 17 | | 0.695195 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.027022 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.031294 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.027022 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.031294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021787
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153187 4.168418
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153182 4.168286
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.121909248513390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2900 %
Double Excitation Contribution (+/-): 0.1094 % / 0.6005 %
||T1||/||T2|| : 11.8258
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 | | 0.694740 |
| 7 2 | 1 1 | 17 | | 0.694740 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005636 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005802 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004911 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005636 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005802 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004911 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006269 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006082 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004453 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005769 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004004 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012871 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008293 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007246 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003575 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006269 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006082 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004453 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005769 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004004 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005131 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012871 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004215 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008293 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003891 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007246 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003575 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005939 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004228 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011069 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004420 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003953 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003709 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006288 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003547 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004647 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004131 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003534 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004050 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003623 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003600 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005035 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013142 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003936 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003578 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003587 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006070 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003436 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004849 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003520 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004637 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.008011 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004923 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004979 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003419 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011022 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007132 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | -0.003452 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003820 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005939 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004228 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003709 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005035 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003547 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004647 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004131 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011069 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006288 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004050 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003623 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003534 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003600 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004420 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003953 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011022 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003578 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006070 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003436 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003587 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004849 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003419 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004637 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.008011 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004923 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003520 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004979 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007132 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013142 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003936 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | -0.003452 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003820 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005341 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005740 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003406 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.003960 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004465 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007107 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004255 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003376 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005749 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004724 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006320 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003716 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003920 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004284 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004080 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005321 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003836 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005341 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005740 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003406 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003891 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005749 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004080 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005321 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004255 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003836 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004724 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006320 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003716 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003920 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004284 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005131 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.003960 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004215 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004465 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007107 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003370
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7694569189
Total MP2 energy: -109.2928544393
Total CC2 energy: -109.3196054391
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5452271 | 14.83638 | 119663.515 | 92.96 |
| ^1Ag | 2 | 0.6483126 | 17.64148 | 142288.176 | 94.22 |
| ^1Ag | 3 | 0.6556052 | 17.83992 | 143888.705 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5214470 | 14.18929 | 114444.380 | 97.52 |
| ^3Ag | 2 | 0.6244616 | 16.99247 | 137053.487 | 98.03 |
| ^3Ag | 3 | 0.6449254 | 17.54931 | 141544.764 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4623985 | 12.58250 | 101484.740 | 84.65 |
| ^1B3u | 2 | 0.5741443 | 15.62326 | 126010.111 | 96.09 |
| ^1B3u | 3 | 0.6267422 | 17.05452 | 137554.014 | 93.28 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3888434 | 10.58097 | 85341.266 | 96.77 |
| ^3B3u | 2 | 0.5558857 | 15.12642 | 122002.814 | 98.80 |
| ^3B3u | 3 | 0.6201458 | 16.87502 | 136106.259 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4623985 | 12.58250 | 101484.740 | 84.65 |
| ^1B2u | 2 | 0.5741443 | 15.62326 | 126010.111 | 96.09 |
| ^1B2u | 3 | 0.6267422 | 17.05452 | 137554.014 | 93.28 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3888434 | 10.58097 | 85341.266 | 96.77 |
| ^3B2u | 2 | 0.5558857 | 15.12642 | 122002.814 | 98.80 |
| ^3B2u | 3 | 0.6201458 | 16.87502 | 136106.259 | 97.26 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6483122 | 17.64147 | 142288.080 | 92.47 |
| ^1B1g | 2 | 0.6546330 | 17.81347 | 143675.325 | 93.19 |
| ^1B1g | 3 | 0.9620967 | 26.17998 | 211155.819 | 92.75 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6449277 | 17.54937 | 141545.258 | 98.16 |
| ^3B1g | 2 | 0.6544870 | 17.80950 | 143643.293 | 97.85 |
| ^3B1g | 3 | 0.9607594 | 26.14359 | 210862.304 | 97.55 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2747278 | 7.47572 | 60295.790 | 97.15 |
| ^1B1u | 2 | 0.3997406 | 10.87750 | 87732.924 | 96.46 |
| ^1B1u | 3 | 0.5401420 | 14.69801 | 118547.471 | 93.54 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1653246 | 4.49871 | 36284.546 | 99.37 |
| ^3B1u | 2 | 0.2086974 | 5.67894 | 45803.776 | 99.33 |
| ^3B1u | 3 | 0.4568903 | 12.43262 | 100275.821 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2420971 | 6.58780 | 53134.170 | 94.09 |
| ^1B2g | 2 | 0.5295411 | 14.40955 | 116220.829 | 97.08 |
| ^1B2g | 3 | 0.6762221 | 18.40094 | 148413.598 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2060994 | 5.60825 | 45233.588 | 98.40 |
| ^3B2g | 2 | 0.4875432 | 13.26673 | 107003.362 | 99.24 |
| ^3B2g | 3 | 0.6633937 | 18.05186 | 145598.078 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2420971 | 6.58780 | 53134.170 | 94.09 |
| ^1B3g | 2 | 0.5295411 | 14.40955 | 116220.829 | 97.08 |
| ^1B3g | 3 | 0.6762221 | 18.40094 | 148413.598 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2060994 | 5.60825 | 45233.588 | 98.40 |
| ^3B3g | 2 | 0.4875432 | 13.26673 | 107003.362 | 99.24 |
| ^3B3g | 3 | 0.6633937 | 18.05186 | 145598.078 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2481692 | 6.75303 | 54466.839 | 97.61 |
| ^1Au | 2 | 0.2747279 | 7.47573 | 60295.810 | 97.15 |
| ^1Au | 3 | 0.7628885 | 20.75925 | 167434.676 | 94.53 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2086968 | 5.67893 | 45803.652 | 99.33 |
| ^3Au | 2 | 0.2459743 | 6.69330 | 53985.108 | 99.12 |
| ^3Au | 3 | 0.7587125 | 20.64562 | 166518.155 | 98.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7743783420
2 ^1Ag -108.6712928012
3 ^1Ag -108.6640002543
1 ^3Ag -108.7981584731
2 ^3Ag -108.6951437972
3 ^3Ag -108.6746800335
1 ^1B3u -108.8572069372
2 ^1B3u -108.7454611237
3 ^1B3u -108.6928632279
1 ^3B3u -108.9307620144
2 ^3B3u -108.7637197122
3 ^3B3u -108.6994596864
1 ^1B2u -108.8572069372
2 ^1B2u -108.7454611237
3 ^1B2u -108.6928632279
1 ^3B2u -108.9307620144
2 ^3B2u -108.7637197122
3 ^3B2u -108.6994596864
1 ^1B1g -108.6712932394
2 ^1B1g -108.6649724832
3 ^1B1g -108.3575087289
1 ^3B1g -108.6746777824
2 ^3B1g -108.6651184316
3 ^3B1g -108.3588460822
1 ^1B1u -109.0448776010
2 ^1B1u -108.9198648229
3 ^1B1u -108.7794634134
1 ^3B1u -109.1542808805
2 ^3B1u -109.1109080790
3 ^3B1u -108.8627151769
1 ^1B2g -109.0775083466
2 ^1B2g -108.7900643761
3 ^1B2g -108.6433833227
1 ^3B2g -109.1135060438
2 ^3B2g -108.8320622421
3 ^3B2g -108.6562117751
1 ^1B3g -109.0775083466
2 ^1B3g -108.7900643761
3 ^1B3g -108.6433833227
1 ^3B3g -109.1135060438
2 ^3B3g -108.8320622421
3 ^3B3g -108.6562117751
1 ^1Au -109.0714362584
2 ^1Au -109.0448775139
3 ^1Au -108.5567169140
1 ^3Au -109.1109086442
2 ^3Au -109.0736311839
3 ^3Au -108.5608928910
Total SCF energy: -108.7694569189
Total RSTAR energy: -109.3196054391
Total CCSD energy: -109.2335126435
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3913664 | 10.64962 | 85894.988 | 1.66 |
| ^1Ag | 2 | 0.5245125 | 14.27271 | 115117.188 | 27.53 |
| ^1Ag | 3 | 0.5321901 | 14.48163 | 116802.221 | 1.77 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3900590 | 10.61405 | 85608.057 | 0.50 |
| ^3Ag | 2 | 0.5316193 | 14.46610 | 116676.943 | 98.35 |
| ^3Ag | 3 | 0.5658951 | 15.39879 | 124199.620 | 57.89 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4230392 | 11.51148 | 92846.370 | 55.46 |
| ^1B3u | 2 | 0.5449111 | 14.82779 | 119594.165 | 92.80 |
| ^1B3u | 3 | 0.5499657 | 14.96533 | 120703.528 | 38.71 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3767941 | 10.25309 | 82696.747 | 95.78 |
| ^3B3u | 2 | 0.4508485 | 12.26821 | 98949.817 | 5.95 |
| ^3B3u | 3 | 0.5121268 | 13.93568 | 112398.846 | 18.91 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4230392 | 11.51148 | 92846.370 | 55.46 |
| ^1B2u | 2 | 0.5449111 | 14.82779 | 119594.165 | 92.80 |
| ^1B2u | 3 | 0.5499657 | 14.96533 | 120703.528 | 38.71 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3767941 | 10.25309 | 82696.747 | 95.78 |
| ^3B2u | 2 | 0.4508485 | 12.26821 | 98949.817 | 5.95 |
| ^3B2u | 3 | 0.5121268 | 13.93568 | 112398.846 | 18.91 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4519386 | 12.29787 | 99189.051 | 0.03 |
| ^1B1g | 2 | 0.5245126 | 14.27271 | 115117.203 | 17.12 |
| ^1B1g | 3 | 0.5321899 | 14.48162 | 116802.174 | 0.93 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3900590 | 10.61405 | 85608.062 | 0.50 |
| ^3B1g | 2 | 0.4487828 | 12.21200 | 98496.431 | 2.41 |
| ^3B1g | 3 | 0.5460075 | 14.85762 | 119834.795 | 41.25 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2243316 | 6.10437 | 49235.085 | 95.59 |
| ^1B1u | 2 | 0.3816706 | 10.38578 | 83767.004 | 95.88 |
| ^1B1u | 3 | 0.5587941 | 15.20556 | 122641.132 | 94.16 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0994038 | 2.70492 | 21816.616 | 99.40 |
| ^3B1u | 2 | 0.1559894 | 4.24469 | 34235.713 | 99.31 |
| ^3B1u | 3 | 0.4386853 | 11.93723 | 96280.294 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2235702 | 6.08365 | 49067.983 | 94.39 |
| ^1B2g | 2 | 0.4846704 | 13.18855 | 106372.861 | 95.65 |
| ^1B2g | 3 | 0.6447580 | 17.54476 | 141508.030 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1804281 | 4.90970 | 39599.399 | 98.73 |
| ^3B2g | 2 | 0.4401742 | 11.97775 | 96607.067 | 99.02 |
| ^3B2g | 3 | 0.6354642 | 17.29186 | 139468.260 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2235702 | 6.08365 | 49067.983 | 94.39 |
| ^1B3g | 2 | 0.4846704 | 13.18855 | 106372.861 | 95.65 |
| ^1B3g | 3 | 0.6447580 | 17.54476 | 141508.030 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1804281 | 4.90970 | 39599.399 | 98.73 |
| ^3B3g | 2 | 0.4401742 | 11.97775 | 96607.067 | 99.02 |
| ^3B3g | 3 | 0.6354642 | 17.29186 | 139468.260 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2030683 | 5.52577 | 44568.341 | 96.93 |
| ^1Au | 2 | 0.2243318 | 6.10438 | 49235.139 | 95.59 |
| ^1Au | 3 | 0.7269555 | 19.78147 | 159548.291 | 88.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1559888 | 4.24467 | 34235.577 | 99.31 |
| ^3Au | 2 | 0.1926466 | 5.24218 | 42281.034 | 98.90 |
| ^3Au | 3 | 0.7258994 | 19.75273 | 159316.511 | 97.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8421462784
2 ^1Ag -108.7090001388
3 ^1Ag -108.7013225595
1 ^3Ag -108.8434536318
2 ^3Ag -108.7018933713
3 ^3Ag -108.6676175292
1 ^1B3u -108.8104734515
2 ^1B3u -108.6886015279
3 ^1B3u -108.6835468965
1 ^3B3u -108.8567185387
2 ^3B3u -108.7826640999
3 ^3B3u -108.7213858135
1 ^1B2u -108.8104734515
2 ^1B2u -108.6886015279
3 ^1B2u -108.6835468965
1 ^3B2u -108.8567185387
2 ^3B2u -108.7826640999
3 ^3B2u -108.7213858135
1 ^1B1g -108.7815740674
2 ^1B1g -108.7090000664
3 ^1B1g -108.7013227751
1 ^3B1g -108.8434536112
2 ^3B1g -108.7847298793
3 ^3B1g -108.6875051373
1 ^1B1u -109.0091810890
2 ^1B1u -108.8518420853
3 ^1B1u -108.6747185247
1 ^3B1u -109.1341088250
2 ^3B1u -109.0775232540
3 ^3B1u -108.7948273410
1 ^1B2g -109.0099424627
2 ^1B2g -108.7488422237
3 ^1B2g -108.5887546133
1 ^3B2g -109.0530845041
2 ^3B2g -108.7933384526
3 ^3B2g -108.5980484892
1 ^1B3g -109.0099424627
2 ^1B3g -108.7488422237
3 ^1B3g -108.5887546133
1 ^3B3g -109.0530845041
2 ^3B3g -108.7933384526
3 ^3B3g -108.5980484892
1 ^1Au -109.0304443363
2 ^1Au -109.0091808429
3 ^1Au -108.5065571339
1 ^3Au -109.0775238774
2 ^3Au -109.0408660781
3 ^3Au -108.5076132029
Total SCF energy: -108.7694569189
Total RSTAR energy: -109.2335126435
Total CC3 energy: -109.2750909542
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3137985 | 8.53889 | 68870.818 | 1.05 |
| ^1Ag | 2 | 0.4400637 | 11.97474 | 96582.823 | 0.27 |
| ^1Ag | 3 | 0.4539215 | 12.35183 | 99624.245 | 8.98 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3160191 | 8.59932 | 69358.170 | 0.36 |
| ^3Ag | 2 | 0.4796067 | 13.05076 | 105261.499 | 12.39 |
| ^3Ag | 3 | 0.4817790 | 13.10987 | 105738.261 | 7.14 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3615977 | 9.83957 | 79361.526 | 23.18 |
| ^1B3u | 2 | 0.4695468 | 12.77702 | 103053.618 | 13.63 |
| ^1B3u | 3 | 0.5027368 | 13.68016 | 110337.967 | 59.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3494626 | 9.50936 | 76698.186 | 38.04 |
| ^3B3u | 2 | 0.3600848 | 9.79840 | 79029.468 | 57.84 |
| ^3B3u | 3 | 0.4163005 | 11.32811 | 91367.408 | 66.27 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3615977 | 9.83957 | 79361.526 | 23.18 |
| ^1B2u | 2 | 0.4695468 | 12.77702 | 103053.618 | 13.63 |
| ^1B2u | 3 | 0.5027368 | 13.68016 | 110337.967 | 59.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3494626 | 9.50936 | 76698.186 | 38.04 |
| ^3B2u | 2 | 0.3600848 | 9.79840 | 79029.468 | 57.84 |
| ^3B2u | 3 | 0.4163005 | 11.32811 | 91367.408 | 66.27 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3799146 | 10.33800 | 83381.625 | 0.03 |
| ^1B1g | 2 | 0.4400633 | 11.97473 | 96582.731 | 0.14 |
| ^1B1g | 3 | 0.4539153 | 12.35166 | 99622.901 | 5.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3160176 | 8.59928 | 69357.845 | 0.36 |
| ^3B1g | 2 | 0.3671216 | 9.98989 | 80573.874 | 1.22 |
| ^3B1g | 3 | 0.4554658 | 12.39386 | 99963.193 | 4.38 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2116672 | 5.75976 | 46455.578 | 95.76 |
| ^1B1u | 2 | 0.3248681 | 8.84011 | 71300.306 | 96.19 |
| ^1B1u | 3 | 0.5271518 | 14.34453 | 115696.440 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1040641 | 2.83173 | 22839.422 | 99.33 |
| ^3B1u | 2 | 0.1531824 | 4.16830 | 33619.643 | 99.29 |
| ^3B1u | 3 | 0.4314745 | 11.74102 | 94697.697 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2175977 | 5.92113 | 47757.165 | 93.43 |
| ^1B2g | 2 | 0.4658243 | 12.67572 | 102236.614 | 94.38 |
| ^1B2g | 3 | 0.6011137 | 16.35714 | 131929.204 | 34.02 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1764357 | 4.80106 | 38723.152 | 98.54 |
| ^3B2g | 2 | 0.4273825 | 11.62967 | 93799.608 | 98.77 |
| ^3B2g | 3 | 0.5769167 | 15.69870 | 126618.579 | 17.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2175977 | 5.92113 | 47757.165 | 93.43 |
| ^1B3g | 2 | 0.4658243 | 12.67572 | 102236.614 | 94.38 |
| ^1B3g | 3 | 0.6011137 | 16.35714 | 131929.204 | 34.02 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1764357 | 4.80106 | 38723.152 | 98.54 |
| ^3B3g | 2 | 0.4273825 | 11.62967 | 93799.608 | 98.77 |
| ^3B3g | 3 | 0.5769167 | 15.69870 | 126618.579 | 17.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1926182 | 5.24141 | 42274.815 | 97.20 |
| ^1Au | 2 | 0.2116679 | 5.75978 | 46455.745 | 95.76 |
| ^1Au | 3 | 0.6963910 | 18.94976 | 152840.163 | 81.89 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1531817 | 4.16829 | 33619.498 | 99.29 |
| ^3Au | 2 | 0.1831883 | 4.98481 | 40205.178 | 98.81 |
| ^3Au | 3 | 0.6402194 | 17.42126 | 140511.919 | 2.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9612924146
2 ^1Ag -108.8350272308
3 ^1Ag -108.8211694919
1 ^3Ag -108.9590718768
2 ^3Ag -108.7954842711
3 ^3Ag -108.7933119840
1 ^1B3u -108.9134932314
2 ^1B3u -108.8055441162
3 ^1B3u -108.7723541802
1 ^3B3u -108.9256283046
2 ^3B3u -108.9150062017
3 ^3B3u -108.8587904076
1 ^1B2u -108.9134932314
2 ^1B2u -108.8055441162
3 ^1B2u -108.7723541802
1 ^3B2u -108.9256283046
2 ^3B2u -108.9150062017
3 ^3B2u -108.8587904076
1 ^1B1g -108.8951763149
2 ^1B1g -108.8350276459
3 ^1B1g -108.8211756132
1 ^3B1g -108.9590733566
2 ^3B1g -108.9079693662
3 ^3B1g -108.8196251315
1 ^1B1u -109.0634237629
2 ^1B1u -108.9502228531
3 ^1B1u -108.7479391799
1 ^3B1u -109.1710268892
2 ^3B1u -109.1219085890
3 ^3B1u -108.8436164948
1 ^1B2g -109.0574932994
2 ^1B2g -108.8092666592
3 ^1B2g -108.6739772650
1 ^3B2g -109.0986552879
2 ^3B2g -108.8477084874
3 ^3B2g -108.6981742546
1 ^1B3g -109.0574932994
2 ^1B3g -108.8092666592
3 ^1B3g -108.6739772650
1 ^3B3g -109.0986552879
2 ^3B3g -108.8477084874
3 ^3B3g -108.6981742546
1 ^1Au -109.0824727216
2 ^1Au -109.0634230045
3 ^1Au -108.5786999256
1 ^3Au -109.1219092485
2 ^3Au -109.0919026841
3 ^3Au -108.6348715391
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 63096.738 19351.933
Date and time (Linux) : Thu Jan 23 05:06:12 2020
Host name : nazare080.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 hours 31 minutes 40 seconds
Total wall time used in DALTON: 5 hours 22 minutes 33 seconds
Date and time (Linux) : Thu Jan 23 05:06:12 2020
Host name : nazare080.cluster
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