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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-28.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 2.800
*******************************************************************
*********** 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 1.40000000 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 1.4000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
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: 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.371340 0.000000 1.000000 0.000000
IC 15.371340 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 32878.01 MHz ( 1.096692 cm-1)
@ Nuclear repulsion energy : 17.500000000000 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: 2.59 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
-15.672362 -1.218616 -0.531942
Huckel EHT eigenvalues for symmetry : 2
-0.590755
Huckel EHT eigenvalues for symmetry : 3
-0.590755
Huckel EHT eigenvalues for symmetry : 5
-15.673619 -0.856611 -0.324449
Huckel EHT eigenvalues for symmetry : 6
-0.426645
Huckel EHT eigenvalues for symmetry : 7
-0.426645
**********************************************************************
*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 -108.576140259 1.91D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012957
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.719171320 3.29D-01 -1.43D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010622
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.724622835 7.59D-02 -5.45D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011918
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.725162779 1.57D-02 -5.40D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011320
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.725189117 3.39D-03 -2.63D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011435
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.725190448 5.14D-04 -1.33D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011399
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.725190474 5.22D-05 -2.67D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011402
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.725190475 8.43D-06 -3.11D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011401
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.725190475 9.23D-07 -9.02D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.725190474799 9.23D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.78463496 -1.24315494 -0.58436673 0.26755143 0.40946533
0.77599448 1.13189966 1.25683483 1.59057509 2.44157782
2.81266039 2.92839397 2.96279463 3.21200800 4.05158262
6.39109759 6.67535972 7.09225337 7.11039064 8.76398847
8.79233673 8.86821984 9.40488111
2 B3u -0.49370561 0.37684903 0.90823522 1.36147032 2.49597220
2.53211630 3.13827972 3.31412897 6.82033537 6.90793312
8.61805694 8.70510364 9.00075285 9.40731914 10.78400087
25.84141458
3 B2u -0.49370561 0.37684903 0.90823522 1.36147032 2.49597220
2.53211630 3.13827972 3.31412897 6.82033537 6.90793312
8.61805694 8.70510364 9.00075285 9.40731914 10.78400087
25.84141458
4 B1g 0.77599448 2.44157782 2.92839397 6.67535972 7.09225337
8.76398847 8.86821984 10.53863248
5 B1u -15.78382503 -0.88828528 0.23838142 0.41727799 0.57716632
1.04982109 1.22342607 1.41427707 2.69181272 2.89699952
3.03863082 3.11123940 3.27317302 4.55053957 5.23087483
6.82937476 7.14996617 7.86907667 7.97813850 8.85971600
9.11784741 9.28062153
6 B2g 0.00692983 0.46775817 1.33715551 1.56352046 2.78400917
3.15443861 3.31317288 4.09298854 7.37518759 8.38696838
8.62132433 8.81467985 9.23822981 10.42682558 13.86482093
26.07325826
7 B3g 0.00692983 0.46775817 1.33715551 1.56352046 2.78400917
3.15443861 3.31317288 4.09298854 7.37518759 8.38696838
8.62132433 8.81467985 9.23822981 10.42682558 13.86482093
26.07325826
8 Au 1.04982109 3.03863082 3.27317302 7.14996617 7.97813850
9.11784741 9.28062153 11.13397921
E(LUMO) : 0.00692983 au (symmetry 6)
- E(HOMO) : -0.49370561 au (symmetry 3)
------------------------------------------
gap : 0.50063545 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.553 0.293
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.725190474799
@ Nuclear repulsion: 17.500000000000
@ Electronic energy: -126.225190474799
@ Final gradient norm: 0.000000922762
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 0.7087 -0.0070 0.0035 0.0906 -0.0098 0.0000 0.2226
2 N :s 0.0052 0.6399 0.2175 0.0878 -0.0264 0.0000 1.3153
3 N :s 0.0014 0.0066 -0.0121 -0.7875 0.1458 0.0000 -1.9654
4 N :s -0.0058 -0.0188 0.0165 -0.2374 0.0941 -0.0000 1.5596
5 N :s -0.0028 -0.0710 0.1396 3.2226 -0.3294 -0.0000 3.8059
6 N :pz -0.0095 -0.1679 0.6716 -0.1123 -0.2148 0.0000 0.0422
7 N :pz 0.0052 0.0004 -0.0100 0.1108 0.8605 -0.0000 -0.3329
8 N :pz 0.0055 0.0159 -0.0153 -0.5321 -3.6877 0.0000 1.3185
9 N :pz 0.0023 0.0278 -0.0376 0.1739 1.6030 -0.0000 -0.5629
10 N :dxx -0.0006 0.0011 0.0010 -0.0300 0.0035 0.0799 -0.0801
11 N :dyy -0.0006 0.0011 0.0010 -0.0300 0.0035 -0.0799 -0.0801
12 N :dzz -0.0009 0.0033 -0.0020 -0.0302 0.0044 0.0000 -0.0422
13 N :dxx 0.0016 -0.0056 0.0009 -0.0522 -0.0022 -0.3576 -0.0962
14 N :dyy 0.0016 -0.0056 0.0009 -0.0522 -0.0022 0.3576 -0.0962
15 N :dzz 0.0029 0.0034 -0.0116 -0.0640 0.0474 -0.0000 -0.2462
16 N :dxx 0.0004 -0.0008 -0.0071 -0.5836 0.1354 0.3540 -1.3583
17 N :dyy 0.0004 -0.0008 -0.0071 -0.5836 0.1354 -0.3540 -1.3583
18 N :dzz 0.0004 0.0099 -0.0207 -0.5925 0.0981 0.0000 -1.0066
19 N :fxxz -0.0003 -0.0000 0.0000 0.0037 0.0236 -0.0008 -0.0068
20 N :fyyz -0.0003 -0.0000 0.0000 0.0037 0.0236 0.0008 -0.0068
21 N :fzzz -0.0002 -0.0007 0.0008 0.0037 0.0185 0.0000 -0.0051
22 N :fxxz -0.0002 0.0005 -0.0018 0.0502 0.3988 -0.0018 -0.1492
23 N :fyyz -0.0002 0.0005 -0.0018 0.0502 0.3988 0.0018 -0.1492
24 N :fzzz -0.0003 -0.0026 0.0011 0.0582 0.3973 -0.0000 -0.1436
25 N :g500 -0.0002 0.0005 -0.0000 -0.0090 0.0017 0.0338 -0.0255
26 N :g500 -0.0003 0.0009 -0.0001 -0.0180 0.0033 0.0000 -0.0510
27 N :g500 -0.0005 0.0007 0.0002 -0.0172 0.0039 0.0335 -0.0400
28 N :g500 -0.0002 0.0005 -0.0000 -0.0090 0.0017 -0.0338 -0.0255
29 N :g500 -0.0005 0.0007 0.0002 -0.0172 0.0039 -0.0335 -0.0400
30 N :g500 -0.0003 0.0007 -0.0003 -0.0086 0.0008 0.0000 -0.0125
Orbital 8 9 10 11 12 13
1 N :s -0.0812 -0.0372 0.0000 -0.0021 0.0000 0.4148
2 N :s -0.5401 -0.2378 0.0000 0.2482 0.0000 0.9584
3 N :s 0.6466 0.5590 0.0000 0.3657 -0.0000 -5.2592
4 N :s -1.3094 -1.7394 -0.0000 -1.2529 0.0000 8.3267
5 N :s -0.4718 0.1088 -0.0000 0.4237 0.0000 3.0496
6 N :pz -0.3790 0.5516 -0.0000 -0.5203 0.0000 -0.0738
7 N :pz -1.4977 2.2599 -0.0000 -0.0768 0.0000 -0.1274
8 N :pz 6.5011 -8.5325 -0.0000 0.8585 -0.0000 0.3342
9 N :pz -1.2942 0.4391 -0.0000 -0.3100 -0.0000 -0.0582
10 N :dxx -0.0042 -0.0189 0.0423 -0.0390 -0.1842 -0.1706
11 N :dyy -0.0042 -0.0189 -0.0423 -0.0390 0.1842 -0.1706
12 N :dzz 0.0716 0.0692 -0.0000 0.0863 -0.0000 -0.1547
13 N :dxx 0.1557 0.1870 -0.2610 0.4565 1.2794 -0.3371
14 N :dyy 0.1557 0.1870 0.2610 0.4565 -1.2794 -0.3371
15 N :dzz -0.1623 -0.1973 -0.0000 -0.7767 0.0000 -0.5179
16 N :dxx 0.0391 -0.0444 0.1064 -0.2800 -0.2765 -1.4474
17 N :dyy 0.0391 -0.0444 -0.1064 -0.2800 0.2765 -1.4474
18 N :dzz 0.7983 0.6697 0.0000 0.4384 -0.0000 -1.4721
19 N :fxxz -0.0405 0.0518 -0.0321 -0.0041 -0.0062 0.0022
20 N :fyyz -0.0405 0.0518 0.0321 -0.0041 0.0062 0.0022
21 N :fzzz -0.0319 0.0449 0.0000 0.0041 -0.0000 0.0054
22 N :fxxz -0.6874 1.0014 0.3240 -0.0742 0.0557 -0.0770
23 N :fyyz -0.6874 1.0014 -0.3240 -0.0742 -0.0557 -0.0770
24 N :fzzz -0.7045 1.0234 0.0000 -0.0115 0.0000 0.0081
25 N :g500 -0.0020 -0.0067 0.0196 -0.0179 -0.0890 -0.0562
26 N :g500 -0.0040 -0.0135 0.0000 -0.0358 -0.0000 -0.1124
27 N :g500 0.0155 0.0187 0.0183 0.0084 -0.0838 -0.1057
28 N :g500 -0.0020 -0.0067 -0.0196 -0.0179 0.0890 -0.0562
29 N :g500 0.0155 0.0187 -0.0183 0.0084 0.0838 -0.1057
30 N :g500 0.0232 0.0250 0.0000 0.0386 -0.0000 -0.0508
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6175 0.3404 0.1674 -0.7934 0.2210 -0.0000 -0.7186
2 N :px -0.0011 -0.8127 -0.1714 -2.3217 -0.2343 0.0000 2.0785
3 N :px -0.0361 3.5375 0.7747 9.5095 1.0431 0.0000 -9.1244
4 N :px 0.0333 -1.1858 -0.1449 -0.8049 -0.1839 0.0000 0.8130
5 N :dxz -0.0042 -0.0184 0.1405 -0.0022 -0.2454 -0.0000 -0.0569
6 N :dxz -0.0070 0.0751 -0.5907 0.0254 1.6556 0.0000 0.4552
7 N :dxz -0.0296 -0.0485 0.6904 0.0916 -0.4457 -0.0000 -0.1482
8 N :fxxx 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 0.0159 0.0768
9 N :fxyy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 -0.0476 0.0768
10 N :fxzz 0.0010 -0.0200 -0.0081 -0.0533 0.0089 0.0000 0.0809
11 N :fxxx 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 -0.1470 1.3275
12 N :fxyy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 0.4409 1.3275
13 N :fxzz 0.0080 -0.3814 -0.0616 -1.0783 -0.4243 -0.0000 1.2681
14 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 0.0021 -0.0298
15 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 -0.0063 -0.0298
16 N :g500 -0.0012 -0.0090 0.0569 -0.0040 -0.1203 -0.0000 -0.0243
Orbital 8 9 10 11
1 N :px 0.0320 -0.2766 -0.0000 -4.1272
2 N :px -0.2560 -0.1062 0.0000 0.5925
3 N :px 0.9875 1.1685 0.0000 5.2893
4 N :px -0.0365 -0.0126 0.0000 0.8354
5 N :dxz -0.2336 -0.1772 -0.0000 0.2197
6 N :dxz 1.7385 1.2285 0.0000 -0.8670
7 N :dxz -0.5035 -0.1425 -0.0000 0.0713
8 N :fxxx -0.0015 -0.0385 -0.0037 0.1550
9 N :fxyy -0.0015 -0.0385 0.0111 0.1550
10 N :fxzz -0.0364 0.1181 0.0000 0.0441
11 N :fxxx -0.2556 -0.1300 -0.0064 -0.5288
12 N :fxyy -0.2556 -0.1300 0.0193 -0.5288
13 N :fxzz 0.1838 -0.2029 -0.0000 -0.4676
14 N :g500 -0.1149 0.0245 -0.1417 0.0895
15 N :g500 -0.1149 0.0245 0.4250 0.0895
16 N :g500 -0.0897 -0.3154 -0.0000 0.0875
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6175 0.3404 0.1674 -0.7934 0.2210 -0.0000 -0.7186
2 N :py -0.0011 -0.8127 -0.1714 -2.3217 -0.2343 0.0000 2.0785
3 N :py -0.0361 3.5375 0.7747 9.5095 1.0431 0.0000 -9.1244
4 N :py 0.0333 -1.1858 -0.1449 -0.8049 -0.1839 0.0000 0.8130
5 N :dyz -0.0042 -0.0184 0.1405 -0.0022 -0.2454 -0.0000 -0.0569
6 N :dyz -0.0070 0.0751 -0.5907 0.0254 1.6556 0.0000 0.4552
7 N :dyz -0.0296 -0.0485 0.6904 0.0916 -0.4457 -0.0000 -0.1482
8 N :fxxy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 -0.0476 0.0768
9 N :fyyy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 0.0159 0.0768
10 N :fyzz 0.0010 -0.0200 -0.0081 -0.0533 0.0089 0.0000 0.0809
11 N :fxxy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 0.4409 1.3275
12 N :fyyy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 -0.1470 1.3275
13 N :fyzz 0.0080 -0.3814 -0.0616 -1.0783 -0.4243 -0.0000 1.2681
14 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 -0.0063 -0.0298
15 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 0.0021 -0.0298
16 N :g500 -0.0012 -0.0090 0.0569 -0.0040 -0.1203 -0.0000 -0.0243
Orbital 8 9 10 11
1 N :py 0.0320 -0.2766 -0.0000 -4.1272
2 N :py -0.2560 -0.1062 0.0000 0.5925
3 N :py 0.9875 1.1685 0.0000 5.2893
4 N :py -0.0365 -0.0126 0.0000 0.8354
5 N :dyz -0.2336 -0.1772 -0.0000 0.2197
6 N :dyz 1.7385 1.2285 0.0000 -0.8670
7 N :dyz -0.5035 -0.1425 -0.0000 0.0713
8 N :fxxy -0.0015 -0.0385 0.0111 0.1550
9 N :fyyy -0.0015 -0.0385 -0.0037 0.1550
10 N :fyzz -0.0364 0.1181 0.0000 0.0441
11 N :fxxy -0.2556 -0.1300 0.0193 -0.5288
12 N :fyyy -0.2556 -0.1300 -0.0064 -0.5288
13 N :fyzz 0.1838 -0.2029 -0.0000 -0.4676
14 N :g500 -0.1149 0.0245 0.4250 0.0895
15 N :g500 -0.1149 0.0245 -0.1417 0.0895
16 N :g500 -0.0897 -0.3154 -0.0000 0.0875
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1599 0.0845 0.3685 -0.1836 0.0000 -0.6332 2.3699
2 N :dxy -0.7152 -0.5221 -2.5587 0.6928 -0.0000 2.2789 -8.7512
3 N :dxy 0.7079 0.2128 0.5530 -0.0416 0.0000 -0.2098 0.6737
4 N :fxyz -0.0016 -0.0643 0.0123 -0.0295 -0.0000 0.7968 0.2228
5 N :fxyz -0.0036 0.6480 -0.1114 0.0899 0.0000 -0.3227 -0.1045
6 N :g500 0.0677 0.0392 0.1779 -0.1485 0.2037 -0.2266 0.8729
7 N :g500 0.0677 0.0392 0.1779 -0.1485 -0.2037 -0.2266 0.8729
8 N :g500 0.0670 0.0365 0.1677 0.3604 0.0000 -0.2399 0.9281
Orbital 8
1 N :dxy -2.3261
2 N :dxy 14.0560
3 N :dxy -0.7492
5 N :fxyz 0.0134
6 N :g500 -1.5550
7 N :g500 -1.5550
8 N :g500 -1.5787
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7088 -0.0026 0.0284 -0.0688 0.0685 -0.0000 0.1649
2 N :s 0.0049 0.6959 -0.2362 -0.3724 0.0162 -0.0000 0.9113
3 N :s 0.0014 0.0127 -0.1068 0.4940 -1.1045 0.0000 -0.9922
4 N :s -0.0045 0.0126 -0.1913 0.6921 -1.4098 0.0000 -0.4419
5 N :s -0.0030 -0.0119 -1.6205 -2.9751 13.5952 -0.0000 0.7526
6 N :pz -0.0092 0.2180 0.3764 0.6727 0.2957 -0.0000 0.6782
7 N :pz 0.0061 -0.0031 0.1294 -0.0949 -0.2575 0.0000 0.2361
8 N :pz 0.0012 -0.0185 -0.4343 0.3345 0.8529 -0.0000 -0.2442
9 N :pz 0.0021 -0.0189 1.8766 -0.3895 -4.9823 0.0000 1.3319
10 N :dxx -0.0006 0.0023 -0.0077 0.0170 -0.0341 0.0808 -0.0356
11 N :dyy -0.0006 0.0023 -0.0077 0.0170 -0.0341 -0.0808 -0.0356
12 N :dzz -0.0009 0.0017 -0.0170 0.0316 -0.0094 0.0000 -0.0836
13 N :dxx 0.0015 -0.0015 -0.0254 0.0439 -0.0471 -0.3608 -0.1257
14 N :dyy 0.0015 -0.0015 -0.0254 0.0439 -0.0471 0.3608 -0.1257
15 N :dzz 0.0032 -0.0067 0.0549 -0.0027 -0.1774 -0.0000 0.1235
16 N :dxx 0.0005 0.0045 -0.0504 0.4113 -1.1434 0.4677 -0.6307
17 N :dyy 0.0005 0.0045 -0.0504 0.4113 -1.1434 -0.4677 -0.6307
18 N :dzz 0.0011 0.0014 -0.3239 0.7427 -0.5232 0.0000 -1.8809
19 N :fxxz -0.0002 0.0001 0.0062 -0.0056 -0.0082 0.0002 0.0142
20 N :fyyz -0.0002 0.0001 0.0062 -0.0056 -0.0082 -0.0002 0.0142
22 N :fxxz 0.0002 0.0008 0.0634 -0.0504 -0.0993 0.0032 0.1303
23 N :fyyz 0.0002 0.0008 0.0634 -0.0504 -0.0993 -0.0032 0.1303
24 N :fzzz 0.0000 0.0009 0.1013 -0.0886 -0.1891 0.0000 0.2654
25 N :g500 -0.0001 0.0005 -0.0006 0.0044 -0.0131 0.0329 -0.0073
26 N :g500 -0.0003 0.0009 -0.0011 0.0088 -0.0262 0.0000 -0.0145
27 N :g500 -0.0004 0.0010 -0.0062 0.0138 -0.0165 0.0336 -0.0335
28 N :g500 -0.0001 0.0005 -0.0006 0.0044 -0.0131 -0.0329 -0.0073
29 N :g500 -0.0004 0.0010 -0.0062 0.0138 -0.0165 -0.0336 -0.0335
30 N :g500 -0.0003 0.0006 -0.0087 0.0120 0.0039 0.0000 -0.0373
Orbital 8 9 10 11 12
1 N :s 0.1717 0.0410 0.0323 0.0000 0.3967
2 N :s 1.0761 0.2197 0.1227 0.0000 0.9176
3 N :s -2.4655 -1.0045 1.9093 -0.0000 -6.1299
4 N :s 1.2555 -1.2669 -3.9955 0.0000 8.6349
5 N :s 13.9047 1.0095 -7.0154 0.0000 8.8665
6 N :pz -0.2971 -0.2509 -0.5289 0.0000 -0.1854
7 N :pz -0.1750 -4.5977 0.1324 -0.0000 0.3351
8 N :pz -0.0878 19.4165 1.0886 0.0000 -2.1323
9 N :pz -4.1585 0.0382 3.0457 -0.0000 -1.6566
10 N :dxx -0.0741 -0.0059 0.0240 -0.1518 -0.1688
11 N :dyy -0.0741 -0.0059 0.0240 0.1518 -0.1688
12 N :dzz -0.0127 -0.0539 -0.0768 -0.0000 -0.1582
13 N :dxx -0.1207 -0.1294 -0.0645 1.1379 -0.4097
14 N :dyy -0.1207 -0.1294 -0.0645 -1.1379 -0.4097
15 N :dzz -0.3907 0.1362 0.8422 0.0000 -0.5947
16 N :dxx -2.0470 -0.6516 0.9751 -0.3331 -2.1542
17 N :dyy -2.0470 -0.6516 0.9751 0.3331 -2.1542
18 N :dzz -0.4243 -2.3912 -1.2464 -0.0000 -1.3942
19 N :fxxz -0.0071 -0.1026 0.0283 0.0061 0.0168
20 N :fyyz -0.0071 -0.1026 0.0283 -0.0061 0.0168
21 N :fzzz 0.0041 -0.0858 -0.0004 -0.0000 0.0186
22 N :fxxz -0.0553 -1.6915 0.1962 -0.0763 0.2508
23 N :fyyz -0.0553 -1.6915 0.1962 0.0763 0.2508
24 N :fzzz -0.2201 -2.0202 0.6828 -0.0000 0.1440
25 N :g500 -0.0285 -0.0045 0.0240 -0.0711 -0.0590
26 N :g500 -0.0571 -0.0089 0.0479 -0.0000 -0.1181
27 N :g500 -0.0351 -0.0160 -0.0011 -0.0770 -0.1148
28 N :g500 -0.0285 -0.0045 0.0240 0.0711 -0.0590
29 N :g500 -0.0351 -0.0160 -0.0011 0.0770 -0.1148
30 N :g500 0.0078 -0.0199 -0.0663 -0.0000 -0.0435
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6733 -0.4188 0.4684 -0.5746 0.0000 -0.4355 0.5917
2 N :px 0.0625 0.9156 1.0329 -2.6789 -0.0000 1.3721 -2.3897
3 N :px -0.3029 -3.9623 -4.2724 10.9149 -0.0000 -6.0599 10.1803
4 N :px 0.3056 1.9941 1.3131 -0.8102 -0.0000 1.1323 -0.6027
5 N :dxz 0.0001 -0.0129 -0.1227 -0.0755 0.0000 -0.1440 -0.1061
6 N :dxz 0.0132 0.0767 0.5492 0.3599 -0.0000 1.3542 1.0487
7 N :dxz 0.0099 -0.0764 -1.3645 -1.0612 -0.0000 -1.0666 -1.2198
8 N :fxxx 0.0022 0.0232 0.0277 -0.0587 0.0154 0.0560 -0.0679
9 N :fxyy 0.0022 0.0232 0.0277 -0.0587 -0.0462 0.0560 -0.0679
10 N :fxzz 0.0014 0.0225 0.0154 -0.0655 0.0000 0.0290 -0.0991
11 N :fxxx 0.0335 0.4178 0.4747 -1.1895 -0.1575 0.8458 -1.3988
12 N :fxyy 0.0335 0.4178 0.4747 -1.1895 0.4724 0.8458 -1.3988
13 N :fxzz 0.0317 0.4320 0.5491 -1.1748 0.0000 1.1135 -1.0292
14 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 -0.0017 -0.0582 -0.0408
15 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 0.0052 -0.0582 -0.0408
16 N :g500 -0.0005 -0.0079 -0.0527 -0.0287 0.0000 -0.0849 -0.0583
Orbital 8 9 10
1 N :px -0.1589 0.0000 0.9305
2 N :px -0.6694 0.0000 -0.0785
3 N :px 2.7876 -0.0000 -1.3463
4 N :px 0.2128 -0.0000 -0.4482
5 N :dxz -0.0387 0.0000 0.8201
6 N :dxz -0.2109 -0.0000 -2.2990
7 N :dxz -1.2564 0.0000 0.7574
8 N :fxxx 0.0059 0.0112 -0.0127
9 N :fxyy 0.0059 -0.0337 -0.0127
10 N :fxzz -0.0707 -0.0000 -0.1122
11 N :fxxx -0.3923 0.0034 0.1324
12 N :fxyy -0.3923 -0.0101 0.1324
13 N :fxzz 0.6639 0.0000 -0.1341
14 N :g500 -0.0211 -0.1467 0.0663
15 N :g500 -0.0211 0.4402 0.0663
16 N :g500 -0.0044 0.0000 0.4342
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6733 -0.4188 0.4684 -0.5746 0.0000 -0.4355 0.5917
2 N :py 0.0625 0.9156 1.0329 -2.6789 0.0000 1.3721 -2.3897
3 N :py -0.3029 -3.9623 -4.2724 10.9149 -0.0000 -6.0599 10.1803
4 N :py 0.3056 1.9941 1.3131 -0.8102 0.0000 1.1323 -0.6027
5 N :dyz 0.0001 -0.0129 -0.1227 -0.0755 0.0000 -0.1440 -0.1061
6 N :dyz 0.0132 0.0767 0.5492 0.3599 -0.0000 1.3542 1.0487
7 N :dyz 0.0099 -0.0764 -1.3645 -1.0612 0.0000 -1.0666 -1.2198
8 N :fxxy 0.0022 0.0232 0.0277 -0.0587 -0.0462 0.0560 -0.0679
9 N :fyyy 0.0022 0.0232 0.0277 -0.0587 0.0154 0.0560 -0.0679
10 N :fyzz 0.0014 0.0225 0.0154 -0.0655 0.0000 0.0290 -0.0991
11 N :fxxy 0.0335 0.4178 0.4747 -1.1895 0.4724 0.8458 -1.3988
12 N :fyyy 0.0335 0.4178 0.4747 -1.1895 -0.1575 0.8458 -1.3988
13 N :fyzz 0.0317 0.4320 0.5491 -1.1748 0.0000 1.1135 -1.0292
14 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 0.0052 -0.0582 -0.0408
15 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 -0.0017 -0.0582 -0.0408
16 N :g500 -0.0005 -0.0079 -0.0527 -0.0287 0.0000 -0.0849 -0.0583
Orbital 8 9 10
1 N :py -0.1589 -0.0000 0.9305
2 N :py -0.6694 0.0000 -0.0785
3 N :py 2.7876 0.0000 -1.3463
4 N :py 0.2128 -0.0000 -0.4482
5 N :dyz -0.0387 0.0000 0.8201
6 N :dyz -0.2109 -0.0000 -2.2990
7 N :dyz -1.2564 0.0000 0.7574
8 N :fxxy 0.0059 -0.0337 -0.0127
9 N :fyyy 0.0059 0.0112 -0.0127
10 N :fyzz -0.0707 -0.0000 -0.1122
11 N :fxxy -0.3923 -0.0101 0.1324
12 N :fyyy -0.3923 0.0034 0.1324
13 N :fyzz 0.6639 -0.0000 -0.1341
14 N :g500 -0.0211 0.4402 0.0663
15 N :g500 -0.0211 -0.1467 0.0663
16 N :g500 -0.0044 0.0000 0.4342
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1617 0.3036 -0.0717 0.0000 0.4505 -0.1852 1.8036
2 N :dxy -0.7216 -2.2758 0.5247 -0.0000 -1.7753 0.5894 -5.2972
3 N :dxy 0.9354 0.6662 -0.4442 0.0000 0.2293 -0.2265 0.6022
4 N :fxyz 0.0005 -0.0123 -0.0790 -0.0000 -0.2325 -0.8311 -0.0402
5 N :fxyz 0.0064 0.1527 0.9187 0.0000 -0.0712 0.5921 0.0618
6 N :g500 0.0658 0.1421 -0.0333 0.2045 0.1045 -0.0238 0.5066
7 N :g500 0.0658 0.1421 -0.0333 -0.2045 0.1045 -0.0238 0.5066
8 N :g500 0.0672 0.1541 -0.0175 0.0000 0.6481 -0.2361 0.3872
Orbital 8
1 N :dxy -3.1200
2 N :dxy 17.0407
3 N :dxy -1.1578
4 N :fxyz -0.0173
5 N :fxyz -0.0173
6 N :g500 -1.8568
7 N :g500 -1.8568
8 N :g500 -1.7914
Total CPU time used in SIRIUS : 0.60 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 -15.7846
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7838
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 : -109.2751385400737973
Iter. 1: Coupled cluster CC2 energy : -109.2731737275041581
Iter. 2: Coupled cluster CC2 energy : -109.2994576960211077
Iter. 3: Coupled cluster CC2 energy : -109.3073507480779654
Iter. 4: Coupled cluster CC2 energy : -109.3074094783055870
Iter. 5: Coupled cluster CC2 energy : -109.3074429726207484
Iter. 6: Coupled cluster CC2 energy : -109.3074573669579195
Iter. 7: Coupled cluster CC2 energy : -109.3074629172783432
Iter. 8: Coupled cluster CC2 energy : -109.3074642074792848
Iter. 9: Coupled cluster CC2 energy : -109.3074635777460912
Iter. 10: Coupled cluster CC2 energy : -109.3074636516460885
Iter. 11: Coupled cluster CC2 energy : -109.3074635606164691
Iter. 12: Coupled cluster CC2 energy : -109.3074635567153052
CC2 energy converged to within 0.10D-07 is -109.307463556715
Final 2-norm of the CC vector function: 9.97428146D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7251904748
Total MP2 energy: -109.2751385401
Total CC2 energy: -109.3074635567
+--------------------------------------------+
! 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. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5425901838 14.7646299593
2 0.6435926614 17.5130471830
3 0.6505749753 17.7030456095
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.764873372939775
@@ 1 2 -108.663870895353568
@@ 1 3 -108.656888581442573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6932 %
Double Excitation Contribution : 7.3068 %
||T1||/||T2|| : 3.5617
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 | | 0.944948 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 89 30 | 18401 | 0.061884 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.116963 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.116963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.192555
Printed all double excitations greater than 0.054062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9236 %
Double Excitation Contribution : 7.0764 %
||T1||/||T2|| : 3.6237
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 | | -0.675398 |
| 3 3 | 1 1 | 70 | | 0.675398 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.109365 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.089170 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.109365 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.089170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192794
Printed all double excitations greater than 0.053203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3479 %
Double Excitation Contribution : 9.6521 %
||T1||/||T2|| : 3.0595
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 | | 0.439457 |
| 2 2 | 1 1 | 55 | | 0.533184 |
| 3 3 | 1 1 | 70 | | 0.533184 |
| 5 5 | 1 1 | 85 | | 0.345020 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.087654 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.070199 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.146956 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.087654 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.070199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.190103
Printed all double excitations greater than 0.062136
--------------------------
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. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5202510371 14.1567508574
2 0.6127302986 16.6732395720
3 0.6411901029 17.4476702405
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.787212519569223
@@ 1 2 -108.694733258127258
@@ 1 3 -108.666273453855567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3721 %
Double Excitation Contribution (+/-): 0.9723 % / 1.6555 %
||T1||/||T2|| : 6.0872
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 | | 0.962178 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.044025 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.044025 |
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.036958 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.057330 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.057330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197355
Printed all double excitations greater than 0.032421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1681 %
Double Excitation Contribution (+/-): 1.3431 % / 1.4888 %
||T1||/||T2|| : 5.8576
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 | | -0.447193 |
| 3 3 | 1 1 | 70 | | -0.447193 |
| 5 5 | 1 1 | 85 | | 0.666000 |
| 5 5 | 2 1 | 86 | | 0.269174 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.036847 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.047448 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.048823 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.036847 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.047448 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.048823 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.047012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197148
Printed all double excitations greater than 0.033656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6814 %
Double Excitation Contribution (+/-): 0.3561 % / 1.9624 %
||T1||/||T2|| : 6.4908
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 | | -0.692263 |
| 3 3 | 1 1 | 70 | | 0.692263 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (-) 2470 | -0.030625 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.093166 |
| 7 6 3 2 | 2 1 1 1 | 74 57 | (-) 17213 | -0.037919 |
| 7 6 3 2 | 1 2 1 1 | 73 58 | (-) 17141 | -0.037919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.030454
*******************************************************************************
--------------------------
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 0.4577589149 12.4562537090
2 0.5718400273 15.5605586897
3 0.6266188387 17.0511659739
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.849704641812579
@@ 2 2 -108.735623529407405
@@ 2 3 -108.680844717983504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9059 %
Double Excitation Contribution : 17.0941 %
||T1||/||T2|| : 2.2023
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 | | 0.882610 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.189843 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.130681 |
| 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | 0.097256 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.096968 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.232000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.182105
Printed all double excitations greater than 0.082690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8653 %
Double Excitation Contribution : 4.1347 %
||T1||/||T2|| : 4.8152
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 | | 0.971643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.070126 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050421 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.047563 |
| 6 5 1 1 | 2 18 2 2 | 18 46 | 17199 | -0.042257 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | 0.054723 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | 0.051762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195822
Printed all double excitations greater than 0.040668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9730 %
Double Excitation Contribution : 7.0270 %
||T1||/||T2|| : 3.6374
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 | | 0.927774 |
| 6 5 | 1 1 | 66 | | 0.220351 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.076147 |
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.066777 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.100557 |
| 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | 0.063120 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.102701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192845
Printed all double excitations greater than 0.053017
*******************************************************************************
--------------------------
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 0.3888254498 10.5804787055
2 0.5539331354 15.0732873745
3 0.6189673958 16.8429596200
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.918638106902094
@@ 2 2 -108.753530421295309
@@ 2 3 -108.688496160935173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3532 %
Double Excitation Contribution (+/-): 0.9251 % / 2.7217 %
||T1||/||T2|| : 5.1402
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 | | 0.965226 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.065280 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084719 |
| 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | -0.044677 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.049044 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.066528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7263 %
Double Excitation Contribution (+/-): 0.4036 % / 0.8700 %
||T1||/||T2|| : 8.8042
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 | | 0.966248 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | -0.024431 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | -0.023059 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | 0.023005 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | -0.024298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0588 %
Double Excitation Contribution (+/-): 0.9138 % / 2.0274 %
||T1||/||T2|| : 5.7445
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 | | 0.951134 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.038672 |
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.040681 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.039226 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.045639 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.052433 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.051044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.034300
*******************************************************************************
--------------------------
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 0.4577589149 12.4562537090
2 0.5718400273 15.5605586897
3 0.6266188387 17.0511659739
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.849704641812593
@@ 3 2 -108.735623529407405
@@ 3 3 -108.680844717983632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9059 %
Double Excitation Contribution : 17.0941 %
||T1||/||T2|| : 2.2023
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 | | 0.882610 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.232000 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.096968 |
| 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | 0.097256 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.130681 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.189843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.182105
Printed all double excitations greater than 0.082690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8653 %
Double Excitation Contribution : 4.1347 %
||T1||/||T2|| : 4.8152
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 | | 0.971643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050421 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.070126 |
| 7 6 1 2 | 9 1 1 1 | 9 57 | 18103 | -0.042257 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.047563 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | 0.051762 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | 0.054723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195822
Printed all double excitations greater than 0.040668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9730 %
Double Excitation Contribution : 7.0270 %
||T1||/||T2|| : 3.6374
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 | | 0.927774 |
| 7 5 | 1 1 | 66 | | 0.220351 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.066777 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.076147 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.102701 |
| 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | 0.063120 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.100557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.192845
Printed all double excitations greater than 0.053017
*******************************************************************************
--------------------------
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 0.3888254498 10.5804787055
2 0.5539331354 15.0732873745
3 0.6189673958 16.8429596200
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.918638106902108
@@ 3 2 -108.753530421295309
@@ 3 3 -108.688496160935287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3532 %
Double Excitation Contribution (+/-): 0.9251 % / 2.7217 %
||T1||/||T2|| : 5.1402
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 | | 0.965226 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.066528 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.049044 |
| 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | -0.044677 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084719 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.065280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7263 %
Double Excitation Contribution (+/-): 0.4036 % / 0.8700 %
||T1||/||T2|| : 8.8042
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 | | 0.966248 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | -0.024431 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | -0.024298 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | -0.023059 |
| 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | -0.023005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.022571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0588 %
Double Excitation Contribution (+/-): 0.9138 % / 2.0274 %
||T1||/||T2|| : 5.7445
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 | | 0.951134 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.038672 |
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.040681 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.045639 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.039226 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.051044 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.052433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.197037
Printed all double excitations greater than 0.034300
*******************************************************************************
--------------------------
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 0.6435918368 17.5130247465
2 0.6502166733 17.6932957166
3 0.9551387330 25.9906470373
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.663871719880746
@@ 4 2 -108.657246883424264
@@ 4 3 -108.352324823722867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4161 %
Double Excitation Contribution : 9.5839 %
||T1||/||T2|| : 3.0715
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 | | 0.666240 |
| 3 2 | 1 1 | 17 | | 0.666208 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.116589 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.063657 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.099197 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.099203 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.116593 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.063656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.190175
Printed all double excitations greater than 0.061916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3272 %
Double Excitation Contribution : 8.6728 %
||T1||/||T2|| : 3.2450
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 | | 0.669748 |
| 3 2 | 1 1 | 17 | | -0.669747 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.101236 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.101236 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.101236 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.101236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191130
Printed all double excitations greater than 0.058899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.5706 %
Double Excitation Contribution : 74.4294 %
||T1||/||T2|| : 0.5861
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 | | 0.126098 |
| 2 3 | 2 1 | 33 | | -0.321728 |
| 3 2 | 1 1 | 17 | | 0.126107 |
| 3 2 | 2 1 | 18 | | -0.321755 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.451515 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.403189 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.403166 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.451459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.101135
Printed all double excitations greater than 0.172545
*******************************************************************************
--------------------------
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 0.6411906562 17.4476852981
2 0.6499477471 17.6859778633
3 0.9552619889 25.9940010008
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.666272900498640
@@ 4 2 -108.657515809593932
@@ 4 3 -108.352201567825958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6815 %
Double Excitation Contribution (+/-): 0.3561 % / 1.9624 %
||T1||/||T2|| : 6.4909
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 | | 0.692275 |
| 3 2 | 1 1 | 17 | | 0.692251 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.051047 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.042122 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.042122 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.051048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.030453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2724 %
Double Excitation Contribution (+/-): 0.3703 % / 2.3572 %
||T1||/||T2|| : 5.9718
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 | | -0.691206 |
| 3 2 | 1 1 | 17 | | 0.691208 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.061367 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.033302 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.043079 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.043077 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.061366 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.033308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.9660 %
Double Excitation Contribution (+/-): 0.4234 % / 27.6106 %
||T1||/||T2|| : 1.6022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 33 | | 0.422963 |
| 3 2 | 2 1 | 18 | | 0.422917 |
| 4 1 | 1 2 | 9 | | 0.556562 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.276539 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.238726 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.238771 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.276562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.169666
Printed all double excitations greater than 0.105894
*******************************************************************************
--------------------------
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 0.2700532056 7.3485215344
2 0.3798442892 10.3360888927
3 0.5289019751 14.3921548547
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.037410351127605
@@ 5 2 -108.927619267540862
@@ 5 3 -108.778561581584384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0372 %
Double Excitation Contribution : 2.9628 %
||T1||/||T2|| : 5.7229
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 | | -0.690360 |
| 7 3 | 1 1 | 73 | | 0.690360 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.042122 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.042122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2640 %
Double Excitation Contribution : 3.7360 %
||T1||/||T2|| : 5.0761
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 | | -0.460456 |
| 5 1 | 2 2 | 30 | | -0.348281 |
| 6 2 | 1 1 | 57 | | 0.550342 |
| 7 3 | 1 1 | 73 | | 0.550342 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.049870 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.049870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4495 %
Double Excitation Contribution : 6.5505 %
||T1||/||T2|| : 3.7770
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 | | 0.871068 |
| 6 2 | 1 1 | 57 | | 0.240974 |
| 7 3 | 1 1 | 73 | | 0.240974 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.082633 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.104828 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.104828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.193339
Printed all double excitations greater than 0.051188
*******************************************************************************
--------------------------
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 0.1583355783 4.3085302549
2 0.2024866411 5.5099417882
3 0.4229213811 11.5082761919
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.149127978429064
@@ 5 2 -109.104976915620185
@@ 5 3 -108.884542175610278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3423 %
Double Excitation Contribution (+/-): 0.2266 % / 0.4310 %
||T1||/||T2|| : 12.2904
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 | | 0.690580 |
| 7 3 | 1 1 | 73 | | 0.690580 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003770 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003770 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003440 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004348 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007080 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.006317 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005873 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003440 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004348 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.007080 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.006317 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005873 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.014187 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.006831 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008352 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.012049 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.006780 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007598 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003304 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003267 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.010748 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.012049 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.011290 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.006780 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.008240 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007598 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.004258 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007693 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005772 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003522 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003491 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003600 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.014187 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.006831 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008352 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003304 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003267 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003494 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003494 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005266 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003500 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003484 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003484 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008810 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003790 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003620 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005636 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008810 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.005636 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003454 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007832 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005354 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.006038 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.007012 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005369 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004154 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008871 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006274 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003639 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008871 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006274 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006838 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003957 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.004027 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005266 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003500 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008810 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003484 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.005636 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008810 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003790 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003620 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005636 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003454 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003484 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008871 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006274 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005354 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.006038 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.007012 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.005369 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006838 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003639 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003957 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.004027 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.004154 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008871 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006274 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007832 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.010748 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.011290 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.008240 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.004258 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007693 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005772 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003522 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003491 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.003244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3011 %
Double Excitation Contribution (+/-): 0.1716 % / 0.5273 %
||T1||/||T2|| : 11.9199
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 | | 0.694231 |
| 7 3 | 1 1 | 73 | | -0.694231 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003469 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003469 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003459 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004663 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007255 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.006575 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005995 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003459 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004663 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007255 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006575 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005995 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.014630 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.007143 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008473 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.012040 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.013244 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.009086 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004984 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009162 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006729 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004108 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003662 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004079 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004403 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.011519 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.012040 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007988 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.013244 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007699 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.009086 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004984 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009162 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006729 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004108 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003662 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004079 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004403 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.014630 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.007143 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008473 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005136 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003499 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008691 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003984 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003740 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005608 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003570 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008747 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005635 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.005986 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.007334 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005313 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003360 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003607 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004579 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008560 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006160 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003356 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005136 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003499 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008691 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003984 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003740 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005608 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003570 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003356 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005635 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.005986 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.007334 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005313 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003360 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003607 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004579 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008560 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006160 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008747 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004816 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004182 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.004090 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004701 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.004276 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004816 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004182 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.011519 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007988 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.007699 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.004090 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004701 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.004276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.003344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4051 %
Double Excitation Contribution (+/-): 0.5321 % / 1.0628 %
||T1||/||T2|| : 7.8550
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 | | 0.851984 |
| 5 1 | 2 2 | 30 | | 0.470445 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.042969 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.042969 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.034419 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.034419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025258
*******************************************************************************
--------------------------
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 0.2369245272 6.4470443376
2 0.4967108904 13.5161908805
3 0.6619139298 18.0115942572
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.070539029546396
@@ 6 2 -108.810752666293340
@@ 6 3 -108.645549626934127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9273 %
Double Excitation Contribution : 6.0727 %
||T1||/||T2|| : 3.9328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.957102 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051903 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.071884 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.126151 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.104714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193832
Printed all double excitations greater than 0.049286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1556 %
Double Excitation Contribution : 2.8444 %
||T1||/||T2|| : 5.8444
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 | | 0.879128 |
| 5 2 | 2 1 | 34 | | 0.405059 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.035152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197135
Printed all double excitations greater than 0.033730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1789 %
Double Excitation Contribution : 5.8211 %
||T1||/||T2|| : 4.0223
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 | | -0.384912 |
| 5 2 | 2 1 | 34 | | 0.881891 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.099636 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | 0.052901 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.088768 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | 0.055280 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.051050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194092
Printed all double excitations greater than 0.048254
*******************************************************************************
--------------------------
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 0.2017698431 5.4904367238
2 0.4532166760 12.3326531004
3 0.6523457879 17.7512318733
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.105693713572151
@@ 6 2 -108.854246880738359
@@ 6 3 -108.655117768776819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3395 %
Double Excitation Contribution (+/-): 0.5179 % / 1.1426 %
||T1||/||T2|| : 7.6956
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 | | 0.977437 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (+) 2415 | 0.025856 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.028770 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040249 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051359 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.040179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2393 %
Double Excitation Contribution (+/-): 0.1852 % / 0.5755 %
||T1||/||T2|| : 11.4218
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 | | 0.849474 |
| 5 2 | 2 1 | 34 | | 0.464204 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006278 |
| 5 2 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004132 |
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007196 |
| 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | -0.004794 |
| 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003581 |
| 5 2 1 1 | 24 2 1 1 | 24 2 | (-) 139 | -0.003518 |
| 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.006295 |
| 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | -0.005097 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.009524 |
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007196 |
| 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003581 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004692 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012759 |
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003853 |
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.009032 |
| 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | 0.006728 |
| 1 2 5 1 | 26 1 1 1 | 114 1 | (-) 114 | -0.003518 |
| 1 2 5 1 | 2 6 1 2 | 90 21 | (-) 2390 | -0.003917 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.007391 |
| 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | 0.003825 |
| 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | 0.004115 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.015808 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.004387 |
| 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | -0.003822 |
| 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | 0.003878 |
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | -0.007197 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.005516 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.007403 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.011570 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.011628 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | 0.008281 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | 0.010530 |
| 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.005013 |
| 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.004717 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.008900 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | -0.003968 |
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | 0.005876 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.004524 |
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.005991 |
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.011575 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.008820 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | 0.003879 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | 0.004333 |
| 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | -0.004166 |
| 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | 0.008652 |
| 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.004910 |
| 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.003734 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.004429 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.005323 |
| 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.003963 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.009702 |
| 6 1 1 1 | 3 2 1 1 | 3 2 | (-) 9401 | 0.004430 |
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.003717 |
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.003703 |
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004451 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | -0.004481 |
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | -0.005115 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.005824 |
| 6 1 1 1 | 5 18 2 2 | 21 45 | (-) 12988 | -0.003835 |
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004202 |
| 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | 0.005397 |
| 6 1 1 1 | 2 19 2 2 | 18 46 | (-) 13068 | -0.003648 |
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | 0.009054 |
| 6 1 1 1 | 3 20 2 2 | 19 47 | (+) 13152 | 0.004250 |
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005654 |
| 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.004520 |
| 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.003923 |
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004344 |
| 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.003774 |
| 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | 0.003857 |
| 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | -0.004004 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010046 |
| 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | 0.005895 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.004716 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.005694 |
| 5 1 2 1 | 15 17 1 2 | 47 44 | (-) 12931 | 0.004863 |
| 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | 0.005417 |
| 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | -0.003766 |
| 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | -0.004029 |
| 5 1 2 1 | 16 18 1 2 | 48 45 | (-) 13015 | 0.004426 |
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | -0.005254 |
| 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | -0.007234 |
| 5 1 2 1 | 18 19 1 2 | 50 46 | (+) 13100 | -0.003826 |
| 5 1 2 1 | 19 19 1 2 | 51 46 | (-) 13101 | 0.003623 |
| 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | 0.004416 |
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.005933 |
| 8 1 3 1 | 2 20 1 2 | 62 47 | (-) 13195 | -0.003538 |
| 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003878 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | -0.009372 |
| 2 1 5 1 | 3 17 1 2 | 71 44 | (-) 12955 | 0.004036 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | 0.004950 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | -0.005074 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | 0.006238 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | -0.007151 |
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.008051 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | 0.005233 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.004748 |
| 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | -0.007250 |
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007236 |
| 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | -0.004194 |
| 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | -0.004529 |
| 2 1 5 1 | 15 22 1 2 | 83 49 | (+) 13382 | -0.003553 |
| 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.004390 |
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004344 |
| 6 5 1 5 | 11 11 1 1 | 11 95 | (-) 17128 | 0.003531 |
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004451 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | -0.005773 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.003806 |
| 8 3 2 2 | 8 14 1 1 | 40 30 | (+) 21058 | -0.003583 |
| 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.005029 |
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | 0.007103 |
| 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | -0.004009 |
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | -0.007017 |
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | 0.005150 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010750 |
| 7 3 2 1 | 3 10 1 2 | 19 25 | (-) 24456 | 0.003947 |
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | -0.004223 |
| 7 3 2 1 | 2 11 1 2 | 18 26 | (-) 24511 | -0.003597 |
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.003887 |
| 6 3 3 1 | 7 9 1 2 | 39 24 | (-) 24420 | -0.003514 |
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.007408 |
| 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.005020 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.004475 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003842 |
| 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.003963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.003489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0235 %
Double Excitation Contribution (+/-): 0.5971 % / 1.3794 %
||T1||/||T2|| : 7.0423
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 | | -0.465620 |
| 5 2 | 2 1 | 34 | | 0.839444 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.038936 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | 0.039094 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.044455 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.028542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198014
Printed all double excitations greater than 0.028118
*******************************************************************************
--------------------------
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 0.2369245272 6.4470443376
2 0.4967108904 13.5161908805
3 0.6619139298 18.0115942572
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.070539029546410
@@ 7 2 -108.810752666293340
@@ 7 3 -108.645549626934127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9273 %
Double Excitation Contribution : 6.0727 %
||T1||/||T2|| : 3.9328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.957102 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051903 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.071884 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.104714 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.126151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193832
Printed all double excitations greater than 0.049286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1556 %
Double Excitation Contribution : 2.8444 %
||T1||/||T2|| : 5.8444
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 | | 0.879128 |
| 5 3 | 2 1 | 42 | | 0.405059 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.035152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197135
Printed all double excitations greater than 0.033730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1789 %
Double Excitation Contribution : 5.8211 %
||T1||/||T2|| : 4.0223
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 | | -0.384912 |
| 5 3 | 2 1 | 42 | | 0.881891 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.099636 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | 0.052901 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.088768 |
| 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | 0.055280 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.051050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.194092
Printed all double excitations greater than 0.048254
*******************************************************************************
--------------------------
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 0.2017698431 5.4904367238
2 0.4532166760 12.3326531004
3 0.6523457879 17.7512318733
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.105693713572165
@@ 7 2 -108.854246880738359
@@ 7 3 -108.655117768776819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3395 %
Double Excitation Contribution (+/-): 0.5179 % / 1.1426 %
||T1||/||T2|| : 7.6956
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 | | 0.977437 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (+) 2415 | 0.025856 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.028770 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.040179 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051359 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025772
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2393 %
Double Excitation Contribution (+/-): 0.1852 % / 0.5755 %
||T1||/||T2|| : 11.4218
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 | | 0.849474 |
| 5 3 | 2 1 | 42 | | 0.464204 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006278 |
| 5 3 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004132 |
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007196 |
| 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003581 |
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007196 |
| 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | -0.004794 |
| 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | 0.003581 |
| 5 3 1 1 | 7 2 1 1 | 7 2 | (-) 122 | 0.003518 |
| 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.006295 |
| 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | -0.005097 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.009524 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004692 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012759 |
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003853 |
| 1 3 5 1 | 24 1 1 1 | 112 1 | (-) 112 | -0.003518 |
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.009032 |
| 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | 0.006728 |
| 1 3 5 1 | 10 6 1 2 | 98 21 | (-) 2398 | -0.003917 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.007391 |
| 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | 0.003825 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.004475 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.008900 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.004524 |
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.005991 |
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.011575 |
| 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | 0.008652 |
| 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.004910 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.015808 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.004387 |
| 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | -0.003822 |
| 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.003734 |
| 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | 0.004333 |
| 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | -0.004166 |
| 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | 0.004115 |
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | -0.007197 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.005323 |
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.007403 |
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.011628 |
| 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | 0.010530 |
| 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.004717 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | -0.003968 |
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | 0.005876 |
| 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.003963 |
| 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | 0.003878 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.008820 |
| 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.003806 |
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004451 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.009702 |
| 7 1 1 1 | 3 2 1 1 | 3 2 | (-) 13883 | 0.004430 |
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.003717 |
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004344 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010046 |
| 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | 0.005895 |
| 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | -0.004004 |
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.003703 |
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004451 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.004716 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.005694 |
| 7 2 1 2 | 14 1 2 1 | 30 55 | (-) 18309 | 0.004863 |
| 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | 0.005417 |
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | -0.005115 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.005824 |
| 7 2 1 2 | 4 2 1 1 | 4 56 | (-) 18366 | -0.003835 |
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004202 |
| 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | -0.004029 |
| 7 2 1 2 | 15 2 2 1 | 31 56 | (-) 18393 | 0.004426 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | 0.004009 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | -0.005254 |
| 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | 0.005397 |
| 7 2 1 2 | 16 3 1 1 | 16 57 | (-) 18461 | -0.003648 |
| 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | -0.007234 |
| 7 2 1 2 | 2 4 1 1 | 2 58 | (+) 18530 | 0.004250 |
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005654 |
| 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.004520 |
| 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.003923 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.005029 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.005933 |
| 7 2 1 2 | 14 4 2 1 | 30 58 | (-) 18558 | -0.003538 |
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004344 |
| 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.003774 |
| 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | 0.003857 |
| 7 2 1 2 | 16 8 2 1 | 32 62 | (+) 18892 | 0.003583 |
| 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003878 |
| 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | -0.003766 |
| 8 2 2 2 | 1 3 1 1 | 33 57 | (+) 18478 | -0.003826 |
| 8 2 2 2 | 2 3 1 1 | 34 57 | (-) 18479 | 0.003623 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | 0.005773 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | -0.004481 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | -0.009372 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | 0.004950 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | -0.005074 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | 0.006238 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | -0.007151 |
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.008051 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | 0.005233 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.004748 |
| 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | -0.007250 |
| 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | 0.004416 |
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007236 |
| 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | -0.004194 |
| 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | -0.004529 |
| 5 2 3 2 | 26 6 1 1 | 66 60 | (+) 18760 | -0.003553 |
| 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.004390 |
| 3 2 5 2 | 1 1 1 1 | 69 55 | (-) 18348 | 0.004036 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | -0.007103 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | 0.009054 |
| 7 5 1 5 | 11 11 1 1 | 11 95 | (-) 21610 | 0.003531 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003842 |
| 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.005013 |
| 7 1 2 2 | 2 18 1 1 | 18 48 | (-) 25743 | -0.003514 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010750 |
| 7 1 2 2 | 11 18 1 1 | 27 48 | (-) 25752 | 0.003947 |
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | -0.004223 |
| 7 1 2 2 | 2 19 1 1 | 18 49 | (-) 25799 | 0.003597 |
| 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | -0.003879 |
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.003887 |
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | -0.007017 |
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | 0.005150 |
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.004429 |
| 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.003963 |
| 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.005020 |
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.005516 |
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.011570 |
| 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | -0.008281 |
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.007408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.003489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0235 %
Double Excitation Contribution (+/-): 0.5971 % / 1.3794 %
||T1||/||T2|| : 7.0423
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 | | -0.465620 |
| 5 3 | 2 1 | 42 | | 0.839444 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.038936 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.044455 |
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | -0.039094 |
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.028542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198014
Printed all double excitations greater than 0.028118
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2425419709 6.5999027564
2 0.2700532787 7.3485235228
3 0.7570851794 20.6013356956
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.064921585844843
@@ 8 2 -109.037410278055447
@@ 8 3 -108.550378377343577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5210 %
Double Excitation Contribution : 2.4790 %
||T1||/||T2|| : 6.2721
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 | | -0.690526 |
| 7 2 | 1 1 | 17 | | 0.690530 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | 0.006984 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | -0.006984 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | -0.006812 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009628 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | 0.006810 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009628 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006302 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006302 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.014548 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.013466 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.011944 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.014546 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.013466 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.011944 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008498 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.028908 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.020585 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.018008 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.008256 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.008258 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010272 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.008389 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.025182 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.024353 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.017950 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008170 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008258 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008705 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006430 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.010872 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.008393 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.028907 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.020584 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.018008 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.008256 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.008258 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008707 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006430 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010272 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.008388 |
| 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | 0.006397 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.010871 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.008394 |
| 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | -0.006397 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008495 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.025183 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.024354 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.017950 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008170 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008258 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010655 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.007165 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.018609 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.006904 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011599 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018609 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011599 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007502 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.006905 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.006654 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.006654 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.006863 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.006863 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.018555 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.018555 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012750 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.012750 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010655 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.007165 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.006905 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.006904 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018609 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011599 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.018608 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011598 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007504 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.018554 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.006653 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.006863 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.006653 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.006863 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.018555 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.012749 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012750 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008497 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.008258 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006904 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.010994 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006909 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.008258 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006447 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008706 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006737 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007081 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.006423 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.006430 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.009707 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.010394 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008496 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.008258 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.009707 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006909 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.010396 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006904 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.008258 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.006447 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008706 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006738 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007082 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.006430 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.010995 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.006424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.006298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0373 %
Double Excitation Contribution : 2.9627 %
||T1||/||T2|| : 5.7230
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 | | 0.690360 |
| 7 2 | 1 1 | 17 | | 0.690359 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.042122 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.042122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197015
Printed all double excitations greater than 0.034425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1170 %
Double Excitation Contribution : 5.8830 %
||T1||/||T2|| : 3.9998
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 | | 0.677115 |
| 7 2 | 2 1 | 18 | | 0.677076 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.064487 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.074941 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.064494 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.074935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.194028
Printed all double excitations greater than 0.048510
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2024858459 5.5099201511
2 0.2401411200 6.5345722799
3 0.7533214222 20.4989186540
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.104977710768466
@@ 8 2 -109.067322436753187
@@ 8 3 -108.554142134481367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3011 %
Double Excitation Contribution (+/-): 0.1716 % / 0.5273 %
||T1||/||T2|| : 11.9198
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 | | 0.694226 |
| 7 2 | 1 1 | 17 | | 0.694237 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003469 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003469 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.003460 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004663 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.003460 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004663 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.007255 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.006575 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005996 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.007256 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.006575 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005996 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.012150 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.009455 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.008153 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | (-) 3044 | -0.003447 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005307 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004252 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.014516 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.010932 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.009407 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.004326 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.004076 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003383 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.012148 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.009455 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.008153 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | (-) 3923 | -0.003447 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005307 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004252 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.004076 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003383 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.011519 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.014518 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.007989 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.010932 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007699 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.009407 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.004326 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.005136 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003499 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008692 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.005609 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003984 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003740 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003569 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008748 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005635 |
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.005986 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.007334 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.005313 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003360 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003356 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003607 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004579 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004701 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008561 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006160 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.005136 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003499 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003984 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003740 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008692 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.005609 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003570 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008561 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005635 |
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.005986 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.007334 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.005313 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003360 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003607 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.004579 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003356 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004700 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006160 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008748 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004816 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004182 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005239 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003346 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.004090 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004276 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.003377 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003700 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004816 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004182 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007699 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.004090 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.003379 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003346 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003700 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004276 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.011518 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007988 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.003344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0858 %
Double Excitation Contribution (+/-): 0.2071 % / 0.7071 %
||T1||/||T2|| : 10.4109
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 | | 0.695911 |
| 7 2 | 1 1 | 17 | | -0.695905 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.020940 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.020940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3399 %
Double Excitation Contribution (+/-): 0.3767 % / 1.2834 %
||T1||/||T2|| : 7.6966
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 | | 0.688578 |
| 7 2 | 2 1 | 18 | | 0.688559 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.028120 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.033280 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.028123 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.033276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025769
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 : -109.3074635567153052
Iter. 1: Coupled cluster CCSD energy : -109.1224169462630726
Iter. 2: Coupled cluster CCSD energy : -109.1896246664094576
Iter. 3: Coupled cluster CCSD energy : -109.1947447074603161
Iter. 4: Coupled cluster CCSD energy : -109.1997910008566635
Iter. 5: Coupled cluster CCSD energy : -109.2012730485746204
Iter. 6: Coupled cluster CCSD energy : -109.2016075940216666
Iter. 7: Coupled cluster CCSD energy : -109.2017139018957437
Iter. 8: Coupled cluster CCSD energy : -109.2017464520921521
Iter. 9: Coupled cluster CCSD energy : -109.2017462579825917
Iter. 10: Coupled cluster CCSD energy : -109.2017468908911724
Iter. 11: Coupled cluster CCSD energy : -109.2017465585444143
Iter. 12: Coupled cluster CCSD energy : -109.2017468595948628
Iter. 13: Coupled cluster CCSD energy : -109.2017466768144942
Iter. 14: Coupled cluster CCSD energy : -109.2017467544758489
Iter. 15: Coupled cluster CCSD energy : -109.2017467650946543
Iter. 16: Coupled cluster CCSD energy : -109.2017467900548269
Iter. 17: Coupled cluster CCSD energy : -109.2017467933821138
CCSD energy converged to within 0.10D-07 is -109.201746793382
Final 2-norm of the CC vector function: 1.41891277D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7251904748
Total RSTAR energy: -109.3074635567
Total CCSD energy: -109.2017467934
+--------------------------------------------+
! 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 0.3528746668 9.6022081354
2 0.4869962364 13.2518416981
3 0.4927880401 13.4094446921
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.848872126612406
@@ 1 2 -108.714750556961050
@@ 1 3 -108.708958753322847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4621 %
Double Excitation Contribution : 98.5379 %
||T1||/||T2|| : 0.1218
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 | | -0.071618 |
| 2 2 | 2 1 | 56 | | -0.026911 |
| 3 3 | 1 1 | 70 | | -0.071618 |
| 3 3 | 2 1 | 71 | | -0.026911 |
| 5 5 | 1 1 | 85 | | -0.030754 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.383873 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.383873 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.752056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.024184
Printed all double excitations greater than 0.198533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1116 %
Double Excitation Contribution : 80.8884 %
||T1||/||T2|| : 0.4861
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 | | 0.291112 |
| 3 3 | 1 1 | 70 | | -0.291112 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.537720 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.537720 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.203215 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.203215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9112
Printed all single excitations greater than 0.087434
Printed all double excitations greater than 0.179876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2103 %
Double Excitation Contribution : 98.7897 %
||T1||/||T2|| : 0.1107
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 | | 0.071968 |
| 3 3 | 1 1 | 70 | | -0.071968 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.201396 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.201396 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.638808 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.638808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.022003
Printed all double excitations greater than 0.198786
--------------------------
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 0.3514987944 9.5647687430
2 0.5294712011 14.4076442810
3 0.5306178206 14.4388453841
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.850247999009113
@@ 1 2 -108.672275592289694
@@ 1 3 -108.671128972815609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3998 %
Double Excitation Contribution (+/-): 0.0780 % / 99.5222 %
||T1||/||T2|| : 0.0634
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 | | 0.039634 |
| 3 3 | 1 1 | 70 | | -0.039634 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.012646
Printed all double excitations greater than 0.199600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3256 %
Double Excitation Contribution (+/-): 0.3341 % / 1.3403 %
||T1||/||T2|| : 7.6630
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 | | 0.963036 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.027355 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.040776 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.040776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025880
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.6141 %
Double Excitation Contribution (+/-): 5.9460 % / 57.4399 %
||T1||/||T2|| : 0.7600
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 | | -0.410848 |
| 3 3 | 1 1 | 70 | | 0.410848 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.719934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9251
Printed all single excitations greater than 0.121019
Printed all double excitations greater than 0.159231
*******************************************************************************
--------------------------
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 0.4082511273 11.1090782794
2 0.5233472603 14.2410033749
3 0.5372410180 14.6190717548
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.793495666070925
@@ 2 2 -108.678399533094705
@@ 2 3 -108.664505775359913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1843 %
Double Excitation Contribution : 53.8157 %
||T1||/||T2|| : 0.9264
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 | | 0.660102 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.179618 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.548791 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.375398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.135918
Printed all double excitations greater than 0.146718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.4840 %
Double Excitation Contribution : 60.5160 %
||T1||/||T2|| : 0.8077
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 | | 0.175563 |
| 6 5 | 1 1 | 66 | | 0.592762 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.163274 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.442957 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.524682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.125673
Printed all double excitations greater than 0.155584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7558 %
Double Excitation Contribution : 11.2442 %
||T1||/||T2|| : 2.8095
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 | | 0.906225 |
| 6 5 | 1 1 | 66 | | -0.221700 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.169637 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.162190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.188421
Printed all double excitations greater than 0.067065
*******************************************************************************
--------------------------
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 0.3742926127 10.1850200901
2 0.4168907698 11.3441749093
3 0.4788222633 13.0294165743
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.827454180720466
@@ 2 2 -108.784856023630425
@@ 2 3 -108.722924530103995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6038 %
Double Excitation Contribution (+/-): 0.1312 % / 5.2650 %
||T1||/||T2|| : 4.1871
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 | | 0.954991 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.135950 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.049568 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.119817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.194529
Printed all double excitations greater than 0.046459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1574 %
Double Excitation Contribution (+/-): 10.9380 % / 83.9045 %
||T1||/||T2|| : 0.2332
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 | | -0.068569 |
| 2 1 | 1 2 | 16 | | -0.175096 |
| 2 1 | 2 2 | 17 | | -0.049816 |
| 2 1 | 3 2 | 18 | | 0.049096 |
| 6 5 | 1 1 | 66 | | 0.088577 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.316954 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.608267 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.632817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.045420
Printed all double excitations greater than 0.194774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1621 %
Double Excitation Contribution (+/-): 35.6065 % / 43.2314 %
||T1||/||T2|| : 0.5181
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 | | -0.107991 |
| 6 5 | 1 1 | 66 | | 0.434595 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.578775 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.493324 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.383360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.092005
Printed all double excitations greater than 0.177581
*******************************************************************************
--------------------------
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 0.4082511273 11.1090782794
2 0.5233472603 14.2410033749
3 0.5372410180 14.6190717548
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.793495666070910
@@ 3 2 -108.678399533094705
@@ 3 3 -108.664505775359913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.1843 %
Double Excitation Contribution : 53.8157 %
||T1||/||T2|| : 0.9264
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 | | 0.660102 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.548791 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.179618 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.375398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.135918
Printed all double excitations greater than 0.146718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.4840 %
Double Excitation Contribution : 60.5160 %
||T1||/||T2|| : 0.8077
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 | | 0.175563 |
| 7 5 | 1 1 | 66 | | 0.592762 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.163274 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.524682 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.442957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.125673
Printed all double excitations greater than 0.155584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7558 %
Double Excitation Contribution : 11.2442 %
||T1||/||T2|| : 2.8095
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 | | 0.906225 |
| 7 5 | 1 1 | 66 | | -0.221700 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.169637 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.162190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.188421
Printed all double excitations greater than 0.067065
*******************************************************************************
--------------------------
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 0.3742926127 10.1850200901
2 0.4168907698 11.3441749093
3 0.4788222633 13.0294165743
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.827454180720466
@@ 3 2 -108.784856023630411
@@ 3 3 -108.722924530103995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6038 %
Double Excitation Contribution (+/-): 0.1312 % / 5.2650 %
||T1||/||T2|| : 4.1871
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 | | 0.954991 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.049568 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.135950 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.119817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.194529
Printed all double excitations greater than 0.046459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1574 %
Double Excitation Contribution (+/-): 10.9380 % / 83.9045 %
||T1||/||T2|| : 0.2332
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 | | -0.068569 |
| 3 1 | 1 2 | 16 | | -0.175096 |
| 3 1 | 2 2 | 17 | | -0.049816 |
| 3 1 | 3 2 | 18 | | 0.049096 |
| 7 5 | 1 1 | 66 | | 0.088577 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.608267 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.316954 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.632817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.045420
Printed all double excitations greater than 0.194774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.1621 %
Double Excitation Contribution (+/-): 35.6065 % / 43.2314 %
||T1||/||T2|| : 0.5181
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 | | -0.107991 |
| 7 5 | 1 1 | 66 | | 0.434595 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.493324 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.578775 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.383360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.092005
Printed all double excitations greater than 0.177581
*******************************************************************************
--------------------------
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 0.4132786698 11.2458846706
2 0.4869962143 13.2518410969
3 0.4927878362 13.4094391452
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.788468123549833
@@ 4 2 -108.714750579053501
@@ 4 3 -108.708958957169045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0310 %
Double Excitation Contribution : 99.9690 %
||T1||/||T2|| : 0.0176
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 | | -0.011885 |
| 2 3 | 11 1 | 42 | | -0.003601 |
| 3 2 | 5 1 | 21 | | 0.011884 |
| 3 2 | 11 1 | 27 | | 0.003601 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.488107 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.488104 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.488107 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.488104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.003522
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.3521 %
Double Excitation Contribution : 88.6479 %
||T1||/||T2|| : 0.3579
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 | | -0.224362 |
| 3 2 | 1 1 | 17 | | -0.224362 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.571045 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.257803 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.257803 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.571045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.067386
Printed all double excitations greater than 0.188306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6337 %
Double Excitation Contribution : 99.3663 %
||T1||/||T2|| : 0.0799
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 | | 0.052077 |
| 3 2 | 1 1 | 17 | | 0.052077 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.316628 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.608121 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.608121 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.316628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.015922
Printed all double excitations greater than 0.199365
*******************************************************************************
--------------------------
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 0.3514987886 9.5647685860
2 0.4105376496 11.1712977170
3 0.5088409864 13.8462675815
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.850248004778791
@@ 4 2 -108.791209143742847
@@ 4 3 -108.692905807025554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3998 %
Double Excitation Contribution (+/-): 0.0780 % / 99.5222 %
||T1||/||T2|| : 0.0634
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 | | -0.039634 |
| 3 2 | 1 1 | 17 | | -0.039634 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.488672 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.479189 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.479189 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.488672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.012646
Printed all double excitations greater than 0.199600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7831 %
Double Excitation Contribution (+/-): 0.1853 % / 98.0316 %
||T1||/||T2|| : 0.1347
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 | | 0.088532 |
| 3 2 | 1 1 | 17 | | -0.088532 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.497051 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.465719 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.465719 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.497051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.026707
Printed all double excitations greater than 0.198209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.6071 %
Double Excitation Contribution (+/-): 4.9663 % / 66.4266 %
||T1||/||T2|| : 0.6330
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 | | -0.357580 |
| 3 2 | 1 1 | 17 | | 0.357580 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.250582 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.347102 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.384411 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.384411 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.347102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.106971
Printed all double excitations greater than 0.168989
*******************************************************************************
--------------------------
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 0.2100574502 5.7159539838
2 0.3535872862 9.6215994971
3 0.5519704317 15.0198794885
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.991689343172197
@@ 5 2 -108.848159507161654
@@ 5 3 -108.649776361721649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4128 %
Double Excitation Contribution : 4.5872 %
||T1||/||T2|| : 4.5607
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 | | -0.683283 |
| 7 3 | 1 1 | 73 | | 0.683283 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.058469 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.048296 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.058469 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.048296 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.056099 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.056099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195359
Printed all double excitations greater than 0.042835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7037 %
Double Excitation Contribution : 4.2963 %
||T1||/||T2|| : 4.7197
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 | | -0.478278 |
| 5 1 | 2 2 | 30 | | -0.390424 |
| 6 2 | 1 1 | 57 | | 0.523281 |
| 7 3 | 1 1 | 73 | | 0.523281 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.048592 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.048592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1198 %
Double Excitation Contribution : 5.8802 %
||T1||/||T2|| : 4.0008
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 | | 0.832833 |
| 6 2 | 1 1 | 57 | | 0.264762 |
| 7 3 | 1 1 | 73 | | 0.264762 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.054499 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.068343 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.072382 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.072382 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.051472 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.051472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.194031
Printed all double excitations greater than 0.048498
*******************************************************************************
--------------------------
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 0.0796913639 2.1685123218
2 0.1393281414 3.7913115860
3 0.3950516928 10.7499033952
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.122055429465007
@@ 5 2 -109.062418652015324
@@ 5 3 -108.806695100594709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4019 %
Double Excitation Contribution (+/-): 0.1730 % / 0.4251 %
||T1||/||T2|| : 12.8918
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 | | 0.690243 |
| 7 3 | 1 1 | 73 | | 0.690243 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003887 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003403 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003887 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003403 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.003957 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006076 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005837 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005158 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.003957 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006076 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005837 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005158 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.007363 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003533 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005007 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003343 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003795 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003770 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003243 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003243 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.007867 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.005007 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009292 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006154 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003332 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006739 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004889 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003368 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003178 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003184 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.007363 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003533 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003343 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003795 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003770 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003151 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003151 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006290 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003947 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004731 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003571 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003178 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004731 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.003178 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003187 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010267 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004643 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004129 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006238 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010267 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006238 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003246 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004050 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003545 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003693 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003395 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011957 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003548 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004498 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004340 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006012 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004293 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005281 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010486 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006887 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003278 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010486 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006887 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006657 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003813 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003636 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003601 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003541 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006290 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003947 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010267 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.003178 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003693 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003395 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004731 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003571 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003178 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003187 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006238 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010267 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004643 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004129 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006238 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004050 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003246 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003545 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004731 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010486 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006887 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004498 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004340 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006012 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004293 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006657 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003278 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003813 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003636 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005281 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010486 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006887 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011957 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003548 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003601 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003541 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007867 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009292 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006154 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003332 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006739 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004889 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003368 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003178 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.003093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2997 %
Double Excitation Contribution (+/-): 0.0941 % / 0.6062 %
||T1||/||T2|| : 11.9081
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 | | 0.693789 |
| 7 3 | 1 1 | 73 | | -0.693789 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003810 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003373 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003810 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | 0.003373 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004005 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006430 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005802 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005322 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004005 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006430 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005802 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005322 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.006536 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.015809 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.014556 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.010458 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.005305 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009839 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006594 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003711 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004591 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003533 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003556 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004031 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004060 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.015809 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.014556 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.010458 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.005305 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009839 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006594 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004591 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003533 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004031 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004060 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.006536 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003711 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003556 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006056 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004024 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004251 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003558 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010491 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004713 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004199 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006286 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003418 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003472 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003664 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003383 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003997 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012398 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003579 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004463 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.003483 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005845 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003766 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003849 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004130 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005516 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003387 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010411 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006833 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003506 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003455 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003523 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006056 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004024 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003418 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003997 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004251 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003558 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010491 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004713 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004199 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006286 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003664 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003472 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003383 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003506 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004463 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003483 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005845 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003766 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004130 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003387 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003849 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005516 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010411 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006833 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.012398 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003579 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003455 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003523 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005024 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005329 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003385 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006760 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005680 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004700 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005835 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004030 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005024 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005329 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003385 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006760 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005680 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004700 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005835 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.003347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7151 %
Double Excitation Contribution (+/-): 0.2177 % / 1.0672 %
||T1||/||T2|| : 8.7650
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 | | 0.813413 |
| 5 1 | 2 2 | 30 | | 0.528738 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.031310 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.031310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022671
*******************************************************************************
--------------------------
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 0.2111147758 5.7447252760
2 0.4414332188 12.0120089206
3 0.6271622532 17.0659530339
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.990632017609116
@@ 6 2 -108.760313574554459
@@ 6 3 -108.574584540180311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4596 %
Double Excitation Contribution : 5.5404 %
||T1||/||T2|| : 4.1291
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 | | 0.959976 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.057561 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.124299 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073663 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.048524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194381
Printed all double excitations greater than 0.047076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8164 %
Double Excitation Contribution : 4.1836 %
||T1||/||T2|| : 4.7857
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 | | 0.845811 |
| 5 2 | 2 1 | 34 | | 0.449214 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.064081 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.041185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195772
Printed all double excitations greater than 0.040908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3421 %
Double Excitation Contribution : 8.6579 %
||T1||/||T2|| : 3.2481
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 | | -0.425914 |
| 5 2 | 2 1 | 34 | | 0.843452 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.065987 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.154384 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.069530 |
| 6 3 3 1 | 15 9 1 2 | 47 24 | 24428 | 0.072609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.191146
Printed all double excitations greater than 0.058849
*******************************************************************************
--------------------------
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 0.1681649876 4.5760020883
2 0.3953780098 10.7587829335
3 0.6210353238 16.8992308052
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.033581805781822
@@ 6 2 -108.806368783556906
@@ 6 3 -108.580711469535203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7460 %
Double Excitation Contribution (+/-): 0.1980 % / 1.0560 %
||T1||/||T2|| : 8.8739
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 | | 0.978571 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.024270 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029637 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.043861 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.022745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0454 %
Double Excitation Contribution (+/-): 0.1355 % / 0.8192 %
||T1||/||T2|| : 10.1858
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 | | 0.825882 |
| 5 2 | 2 1 | 34 | | 0.501358 |
| 5 2 | 3 1 | 35 | | 0.200278 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.025380 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.020379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8590 %
Double Excitation Contribution (+/-): 0.2601 % / 1.8809 %
||T1||/||T2|| : 6.7607
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 | | -0.511191 |
| 5 2 | 2 1 | 34 | | 0.822136 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.043394 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.042669 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.045315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.029264
*******************************************************************************
--------------------------
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 0.2111147758 5.7447252760
2 0.4414332188 12.0120089206
3 0.6271622532 17.0659530339
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.990632017609116
@@ 7 2 -108.760313574554459
@@ 7 3 -108.574584540180325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4596 %
Double Excitation Contribution : 5.5404 %
||T1||/||T2|| : 4.1291
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 | | 0.959976 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.057561 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073663 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.124299 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.048524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194381
Printed all double excitations greater than 0.047076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8164 %
Double Excitation Contribution : 4.1836 %
||T1||/||T2|| : 4.7857
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 | | 0.845811 |
| 5 3 | 2 1 | 42 | | 0.449214 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.064081 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.041185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.195772
Printed all double excitations greater than 0.040908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3421 %
Double Excitation Contribution : 8.6579 %
||T1||/||T2|| : 3.2481
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 | | -0.425914 |
| 5 3 | 2 1 | 42 | | 0.843452 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.154384 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.065987 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.069530 |
| 6 1 3 2 | 15 17 1 1 | 47 47 | 25716 | 0.072609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.191146
Printed all double excitations greater than 0.058849
*******************************************************************************
--------------------------
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 0.1681649876 4.5760020883
2 0.3953780098 10.7587829335
3 0.6210353238 16.8992308052
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.033581805781807
@@ 7 2 -108.806368783556920
@@ 7 3 -108.580711469535217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7460 %
Double Excitation Contribution (+/-): 0.1980 % / 1.0560 %
||T1||/||T2|| : 8.8739
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 | | 0.978571 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.024270 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.043861 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029637 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.022745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022396
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0454 %
Double Excitation Contribution (+/-): 0.1355 % / 0.8192 %
||T1||/||T2|| : 10.1858
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 | | 0.825882 |
| 5 3 | 2 1 | 42 | | 0.501358 |
| 5 3 | 3 1 | 43 | | 0.200278 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.025380 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.020379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8590 %
Double Excitation Contribution (+/-): 0.2601 % / 1.8809 %
||T1||/||T2|| : 6.7607
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 | | -0.511191 |
| 5 3 | 2 1 | 42 | | 0.822136 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.043394 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.042669 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.045315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.029264
*******************************************************************************
--------------------------
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 0.1882263203 5.1218987192
2 0.2100577191 5.7159612999
3 0.7158342048 19.4788395771
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.013520473114255
@@ 8 2 -108.991689074311182
@@ 8 3 -108.485912588593095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8179 %
Double Excitation Contribution : 3.1821 %
||T1||/||T2|| : 5.5160
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 | | -0.687289 |
| 7 2 | 1 1 | 17 | | 0.687289 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007621 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007621 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.011597 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010965 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.009895 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.011597 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010965 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.009895 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010846 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.032378 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.018290 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.016992 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007643 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010852 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010347 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007724 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.025232 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.023552 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.017279 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.007767 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010852 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011842 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008118 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.012477 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007934 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.032378 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.018290 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.016992 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007643 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010852 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011842 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008118 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010347 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007724 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.012477 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007934 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010846 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.025232 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.023552 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.017279 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.007767 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010852 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011987 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008038 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.020708 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.008954 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012390 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.020708 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012390 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.008954 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007892 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007892 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008553 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008553 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.021316 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.021316 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013880 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013880 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007480 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011987 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008038 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.008954 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.008954 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.020708 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012390 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.020708 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012390 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.021316 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007892 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008553 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007892 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008553 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.021316 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013880 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013880 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007480 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010846 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.012290 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010852 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.021889 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.015929 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.012003 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008430 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015229 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008639 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010852 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011842 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007515 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008118 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.014743 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.021191 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013099 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010846 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.012003 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010852 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.014743 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.021191 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.012290 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008639 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013099 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008430 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010852 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011842 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007515 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008118 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.021889 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.015929 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196792
Printed all double excitations greater than 0.007135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4128 %
Double Excitation Contribution : 4.5872 %
||T1||/||T2|| : 4.5607
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 | | 0.683282 |
| 7 2 | 1 1 | 17 | | 0.683282 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.056100 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.056100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.195359
Printed all double excitations greater than 0.042835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8059 %
Double Excitation Contribution : 12.1941 %
||T1||/||T2|| : 2.6834
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 | | 0.651807 |
| 7 2 | 2 1 | 18 | | 0.651784 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.092874 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.096930 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.092876 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.096928 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.119630 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.086653 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.086655 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.119632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.187410
Printed all double excitations greater than 0.069840
*******************************************************************************
--------------------------
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 0.1393275322 3.7912950085
2 0.1766710157 4.8074628881
3 0.7156846424 19.4747697775
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.062419261228271
@@ 8 2 -109.025075777640723
@@ 8 3 -108.486062150984267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2997 %
Double Excitation Contribution (+/-): 0.0940 % / 0.6062 %
||T1||/||T2|| : 11.9079
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 | | 0.693787 |
| 7 2 | 1 1 | 17 | | 0.693787 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003810 |
| 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003373 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003810 |
| 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003373 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004005 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004005 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006430 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005802 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005323 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006430 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005802 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005323 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.008365 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.007214 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005440 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005553 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003852 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013984 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008975 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008001 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003678 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.008365 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007214 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005440 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005553 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003852 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013984 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008975 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008001 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003678 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006057 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004024 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010492 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003997 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003558 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006286 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003418 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004713 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004198 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003472 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003664 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.003383 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004251 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012396 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003579 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004463 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003849 |
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.003483 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005845 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003766 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004130 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003506 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005514 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004700 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003387 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010411 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006833 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003454 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003523 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006057 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004024 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003558 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004251 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003418 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004713 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004198 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010492 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006286 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003664 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003472 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.003383 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003997 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010411 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004463 |
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.003483 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005845 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003766 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003849 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004130 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003387 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005514 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003506 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004700 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006833 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012396 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003579 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003454 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003523 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005024 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005330 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003385 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008584 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.006203 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.004792 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006885 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004007 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005680 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005836 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003710 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003556 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004030 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006720 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003957 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005024 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005330 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003385 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.004792 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005680 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006720 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004007 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003957 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005836 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003710 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004030 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008584 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.006203 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006885 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.003347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8826 %
Double Excitation Contribution (+/-): 0.1120 % / 1.0054 %
||T1||/||T2|| : 9.4072
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 | | 0.694334 |
| 7 2 | 1 1 | 17 | | -0.694334 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.027983 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.027983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8365 %
Double Excitation Contribution (+/-): 0.3190 % / 2.8445 %
||T1||/||T2|| : 5.5327
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 | | 0.681271 |
| 7 2 | 2 1 | 18 | | 0.681268 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.054076 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.054076 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.038268 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.035829 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035830 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.038268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196811
Printed all double excitations greater than 0.035572
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 : -109.2017467933821138
Iter. 1: Coupled cluster CC3 energy : -109.2595489803657500
Iter. 2: Coupled cluster CC3 energy : -109.2447275500742876
Iter. 3: Coupled cluster CC3 energy : -109.2465878750575996
Iter. 4: Coupled cluster CC3 energy : -109.2470992499605984
Iter. 5: Coupled cluster CC3 energy : -109.2473929017743615
Iter. 6: Coupled cluster CC3 energy : -109.2475463912601725
Iter. 7: Coupled cluster CC3 energy : -109.2476001356007629
Iter. 8: Coupled cluster CC3 energy : -109.2476114294365459
Iter. 9: Coupled cluster CC3 energy : -109.2476138002645172
Iter. 10: Coupled cluster CC3 energy : -109.2476130980800804
Iter. 11: Coupled cluster CC3 energy : -109.2476138509210415
Iter. 12: Coupled cluster CC3 energy : -109.2476139222866038
Iter. 13: Coupled cluster CC3 energy : -109.2476140338597617
Iter. 14: Coupled cluster CC3 energy : -109.2476140688880548
Iter. 15: Coupled cluster CC3 energy : -109.2476140901764126
Iter. 16: Coupled cluster CC3 energy : -109.2476140923433263
CC3 energy converged to within 0.10D-07 is -109.247614092343
Final 2-norm of the CC vector function: 2.01429535D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.7251904748
Total RSTAR energy: -109.2017467934
Total CC3 energy: -109.2476140923
+--------------------------------------------+
! 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= 0.492788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2713221838 7.3830521871
2 0.4003955282 10.8953165537
3 0.4143766709 11.2757627990
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.976291908580706
@@ 1 2 -108.847218564147781
@@ 1 3 -108.833237421462343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9390 %
Double Excitation Contribution : 99.0610 %
||T1||/||T2|| : 0.0974
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 | | -0.023922 |
| 2 2 | 1 1 | 55 | | -0.056996 |
| 2 2 | 2 1 | 56 | | -0.022062 |
| 3 3 | 1 1 | 70 | | -0.056996 |
| 3 3 | 2 1 | 71 | | -0.022062 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.378912 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.378912 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.755220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.019380
Printed all double excitations greater than 0.199059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3337 %
Double Excitation Contribution : 99.6663 %
||T1||/||T2|| : 0.0579
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 | | -0.012267 |
| 2 2 | 1 1 | 55 | | 0.033298 |
| 2 2 | 2 1 | 56 | | 0.014123 |
| 3 3 | 1 1 | 70 | | -0.033298 |
| 3 3 | 2 1 | 71 | | -0.014123 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.219319 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.219319 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.607474 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.607474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9149
Printed all single excitations greater than 0.011554
Printed all double excitations greater than 0.199666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6102 %
Double Excitation Contribution : 93.3898 %
||T1||/||T2|| : 0.2660
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 | | 0.165563 |
| 2 2 | 2 1 | 56 | | 0.056542 |
| 3 3 | 1 1 | 70 | | -0.165563 |
| 3 3 | 2 1 | 71 | | -0.056542 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.524384 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.524384 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.299782 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.299782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8893
Printed all single excitations greater than 0.051421
Printed all double excitations greater than 0.193277
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= 0.414377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273961 7.454854
2 0.403680 10.984688
3 0.416846 11.342966
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= 0.416846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273870 7.452382
2 0.403582 10.982021
3 0.416776 11.341060
Converged root to diff. 0.000070 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.830837778398674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9531 %
Double Excitation Contribution : 99.0469 %
||T1||/||T2|| : 0.0981
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 | | -0.023621 |
| 2 2 | 1 1 | 55 | | -0.057486 |
| 2 2 | 2 1 | 56 | | -0.022235 |
| 3 3 | 1 1 | 70 | | -0.057486 |
| 3 3 | 2 1 | 71 | | -0.022235 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.379025 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.379025 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.754967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.019526
Printed all double excitations greater than 0.199045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3314 %
Double Excitation Contribution : 99.6686 %
||T1||/||T2|| : 0.0577
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 | | -0.011799 |
| 2 2 | 1 1 | 55 | | 0.033415 |
| 2 2 | 2 1 | 56 | | 0.013883 |
| 3 3 | 1 1 | 70 | | -0.033415 |
| 3 3 | 2 1 | 71 | | -0.013883 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.214472 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.214472 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.611839 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.611839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9184
Printed all single excitations greater than 0.011514
Printed all double excitations greater than 0.199668
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9523 %
Double Excitation Contribution : 93.0477 %
||T1||/||T2|| : 0.2733
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 | | 0.170133 |
| 2 2 | 2 1 | 56 | | 0.057427 |
| 3 3 | 1 1 | 70 | | -0.170133 |
| 3 3 | 2 1 | 71 | | -0.057427 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.527602 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.527602 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.292076 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.292076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8898
Printed all single excitations greater than 0.052734
Printed all double excitations greater than 0.192923
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= 0.403582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274301 7.464119
2 0.404113 10.996487
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= 0.404113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274285 7.463665
2 0.404093 10.995925
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.843521273667818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9550 %
Double Excitation Contribution : 99.0450 %
||T1||/||T2|| : 0.0982
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 | | -0.023588 |
| 2 2 | 1 1 | 55 | | -0.057546 |
| 2 2 | 2 1 | 56 | | -0.022270 |
| 3 3 | 1 1 | 70 | | -0.057546 |
| 3 3 | 2 1 | 71 | | -0.022270 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.379046 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.379046 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.754929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.019545
Printed all double excitations greater than 0.199043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3341 %
Double Excitation Contribution : 99.6659 %
||T1||/||T2|| : 0.0579
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 | | -0.011755 |
| 2 2 | 1 1 | 55 | | 0.033602 |
| 2 2 | 2 1 | 56 | | 0.013920 |
| 3 3 | 1 1 | 70 | | -0.033602 |
| 3 3 | 2 1 | 71 | | -0.013920 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.214347 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.214347 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.612168 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.612168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.011561
Printed all double excitations greater than 0.199666
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278301 7.572960
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278185 7.569812
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.278185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.278189 7.569903
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 -108.969425272560329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9782 %
Double Excitation Contribution : 99.0218 %
||T1||/||T2|| : 0.0994
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 | | -0.023144 |
| 2 2 | 1 1 | 55 | | -0.058326 |
| 2 2 | 2 1 | 56 | | -0.022537 |
| 3 3 | 1 1 | 70 | | -0.058326 |
| 3 3 | 2 1 | 71 | | -0.022537 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.379288 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.379288 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.754492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.019780
Printed all double excitations greater than 0.199019
--------------------------
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= 0.530618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2725948468 7.4176831102
2 0.4389683627 11.9449367746
3 0.4417758253 12.0213317166
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.975019245534170
@@ 1 2 -108.808645729601039
@@ 1 3 -108.805838267055861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3150 %
Double Excitation Contribution (+/-): 0.0680 % / 99.6169 %
||T1||/||T2|| : 0.0562
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 | | 0.034866 |
| 3 3 | 1 1 | 70 | | -0.034866 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.011226
Printed all double excitations greater than 0.199685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3314 %
Double Excitation Contribution (+/-): 9.5627 % / 83.1059 %
||T1||/||T2|| : 0.2813
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 | | -0.172240 |
| 2 2 | 2 1 | 56 | | -0.062839 |
| 3 3 | 1 1 | 70 | | 0.172240 |
| 3 3 | 2 1 | 71 | | 0.062839 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.862627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9008
Printed all single excitations greater than 0.054153
Printed all double excitations greater than 0.192529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9530 %
Double Excitation Contribution (+/-): 81.0972 % / 14.9498 %
||T1||/||T2|| : 0.2029
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 | | -0.047454 |
| 2 2 | 1 1 | 55 | | -0.087440 |
| 3 3 | 1 1 | 70 | | -0.087440 |
| 5 5 | 1 1 | 85 | | 0.103404 |
| 5 5 | 2 1 | 86 | | 0.068511 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.835131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8546
Printed all single excitations greater than 0.039765
Printed all double excitations greater than 0.196007
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= 0.441776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275570 7.498643
2 0.442601 12.043794
3 0.445733 12.129017
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= 0.445733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275441 7.495136
2 0.442446 12.039560
3 0.445562 12.124368
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= 0.445562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275447 7.495287
2 0.442451 12.039717
3 0.445569 12.124550
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.802045072366525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3161 %
Double Excitation Contribution (+/-): 0.0680 % / 99.6160 %
||T1||/||T2|| : 0.0563
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 | | 0.034922 |
| 3 3 | 1 1 | 70 | | -0.034922 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.011244
Printed all double excitations greater than 0.199684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9975 %
Double Excitation Contribution (+/-): 9.4639 % / 82.5386 %
||T1||/||T2|| : 0.2948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.180963 |
| 2 2 | 2 1 | 56 | | -0.063874 |
| 3 3 | 1 1 | 70 | | 0.180963 |
| 3 3 | 2 1 | 71 | | 0.063874 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.859689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9015
Printed all single excitations greater than 0.056560
Printed all double excitations greater than 0.191836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.3965 %
Double Excitation Contribution (+/-): 80.7476 % / 14.8559 %
||T1||/||T2|| : 0.2144
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 | | -0.048914 |
| 2 2 | 1 1 | 55 | | -0.097021 |
| 3 3 | 1 1 | 70 | | -0.097021 |
| 5 5 | 1 1 | 85 | | 0.104719 |
| 5 5 | 2 1 | 86 | | 0.069136 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.833485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8554
Printed all single excitations greater than 0.041936
Printed all double excitations greater than 0.195554
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= 0.442451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275548 7.498045
2 0.442573 12.043011
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= 0.442573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275544 7.497937
2 0.442568 12.042901
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.805045619610851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3161 %
Double Excitation Contribution (+/-): 0.0680 % / 99.6159 %
||T1||/||T2|| : 0.0563
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 | | 0.034925 |
| 3 3 | 1 1 | 70 | | -0.034925 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.011245
Printed all double excitations greater than 0.199684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0165 %
Double Excitation Contribution (+/-): 9.4628 % / 82.5207 %
||T1||/||T2|| : 0.2952
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 | | -0.181201 |
| 2 2 | 2 1 | 56 | | -0.063923 |
| 3 3 | 1 1 | 70 | | 0.181201 |
| 3 3 | 2 1 | 71 | | 0.063923 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.859590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9015
Printed all single excitations greater than 0.056627
Printed all double excitations greater than 0.191816
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280654 7.636971
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280505 7.632940
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280510 7.633057
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 -108.967104382385358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3182 %
Double Excitation Contribution (+/-): 0.0679 % / 99.6139 %
||T1||/||T2|| : 0.0565
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 | | 0.035040 |
| 3 3 | 1 1 | 70 | | -0.035040 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.011282
Printed all double excitations greater than 0.199682
*******************************************************************************
--------------------------
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= 0.537241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3295473935 8.9674407399
2 0.4365486350 11.8790926342
3 0.4864476435 13.2369137253
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.918066698842310
@@ 2 2 -108.811065457309553
@@ 2 3 -108.761166448842459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8041 %
Double Excitation Contribution : 84.1959 %
||T1||/||T2|| : 0.4333
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 | | 0.380996 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210279 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.666249 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.536771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.079509
Printed all double excitations greater than 0.183517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9345 %
Double Excitation Contribution : 94.0655 %
||T1||/||T2|| : 0.2512
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 | | 0.061495 |
| 2 1 | 1 2 | 16 | | -0.051385 |
| 6 5 | 1 1 | 66 | | 0.222821 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.368992 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.803823 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.296321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.048722
Printed all double excitations greater than 0.193975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9116 %
Double Excitation Contribution : 34.0884 %
||T1||/||T2|| : 1.3905
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 | | 0.792203 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.291961 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.140539 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.194899 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.124224 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.212299 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.203885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.162372
Printed all double excitations greater than 0.116770
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= 0.486448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331791 9.028479
2 0.438828 11.941111
3 0.487656 13.269803
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= 0.487656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331732 9.026878
2 0.438777 11.939721
3 0.487648 13.269580
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.759965985655555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1975 %
Double Excitation Contribution : 83.8025 %
||T1||/||T2|| : 0.4396
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 | | 0.385798 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209718 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.665062 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.534897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.080492
Printed all double excitations greater than 0.183087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2597 %
Double Excitation Contribution : 93.7403 %
||T1||/||T2|| : 0.2584
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 | | 0.063498 |
| 2 1 | 1 2 | 16 | | -0.051889 |
| 6 5 | 1 1 | 66 | | 0.229149 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.364025 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.802479 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.299833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.050039
Printed all double excitations greater than 0.193639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9934 %
Double Excitation Contribution : 34.0066 %
||T1||/||T2|| : 1.3931
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 | | 0.792881 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.283422 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.140373 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.194137 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.136350 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.215068 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.204704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.162473
Printed all double excitations greater than 0.116630
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= 0.438777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333796 9.083062
2 0.440875 11.996820
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= 0.440875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333711 9.080740
2 0.440787 11.994431
Converged root to diff. 0.000088 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.806826840813414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5648 %
Double Excitation Contribution : 83.4352 %
||T1||/||T2|| : 0.4456
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 | | 0.390237 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209299 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.663958 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.533073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.081400
Printed all double excitations greater than 0.182686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5843 %
Double Excitation Contribution : 93.4157 %
||T1||/||T2|| : 0.2655
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 | | 0.065322 |
| 2 1 | 1 2 | 16 | | -0.052180 |
| 6 5 | 1 1 | 66 | | 0.235368 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.359440 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.801042 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.303125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.051320
Printed all double excitations greater than 0.193304
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337908 9.194938
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337755 9.190780
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337761 9.190938
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.909853313418111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3320 %
Double Excitation Contribution : 82.6680 %
||T1||/||T2|| : 0.4579
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 | | 0.399352 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.208381 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.661670 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.529249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.083263
Printed all double excitations greater than 0.181844
*******************************************************************************
--------------------------
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= 0.478822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3138613828 8.5406026772
2 0.3359883706 9.1427086436
3 0.3974071641 10.8139990298
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.933752709501690
@@ 2 2 -108.911625721701611
@@ 2 3 -108.850206928253129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5068 %
Double Excitation Contribution (+/-): 9.8485 % / 83.6448 %
||T1||/||T2|| : 0.2638
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 | | -0.119010 |
| 2 1 | 2 2 | 17 | | -0.053403 |
| 6 5 | 1 1 | 66 | | -0.210188 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.300547 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.576991 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.660057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.051017
Printed all double excitations greater than 0.193384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.9896 %
Double Excitation Contribution (+/-): 15.0903 % / 30.9202 %
||T1||/||T2|| : 1.0832
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 | | 0.721227 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.376291 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.439201 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.214991 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.206661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.146955
Printed all double excitations greater than 0.135662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8248 %
Double Excitation Contribution (+/-): 9.4529 % / 10.7223 %
||T1||/||T2|| : 1.9891
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 | | 0.873149 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.297644 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.126545 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.160083 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.136649 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.149980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.178689
Printed all double excitations greater than 0.089834
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= 0.397407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317536 8.640601
2 0.339320 9.233358
3 0.399207 10.862973
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= 0.399207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317459 8.638491
2 0.339257 9.231665
3 0.399183 10.862315
Converged root to diff. 0.000024 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.848431343778785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7209 %
Double Excitation Contribution (+/-): 9.6886 % / 83.5905 %
||T1||/||T2|| : 0.2684
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 | | -0.120683 |
| 2 1 | 2 2 | 17 | | -0.053769 |
| 6 5 | 1 1 | 66 | | -0.213980 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.298023 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.575383 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.660958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.051849
Printed all double excitations greater than 0.193162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4960 %
Double Excitation Contribution (+/-): 14.1555 % / 29.3485 %
||T1||/||T2|| : 1.1396
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 | | 0.737667 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.364248 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.427094 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.219694 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.190120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.150328
Printed all double excitations greater than 0.131915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4425 %
Double Excitation Contribution (+/-): 10.0085 % / 10.5489 %
||T1||/||T2|| : 1.9658
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 | | 0.871269 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.306423 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.137017 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.146027 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.119193 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.163850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.178261
Printed all double excitations greater than 0.090681
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= 0.339257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320005 8.707772
2 0.341495 9.292556
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= 0.341495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319914 8.705306
2 0.341418 9.290453
Converged root to diff. 0.000077 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.906196199042526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8753 %
Double Excitation Contribution (+/-): 9.5861 % / 83.5386 %
||T1||/||T2|| : 0.2717
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 | | -0.121786 |
| 2 1 | 2 2 | 17 | | -0.054021 |
| 6 5 | 1 1 | 66 | | -0.216734 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.296392 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.574247 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.052442
Printed all double excitations greater than 0.193002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.2222 %
Double Excitation Contribution (+/-): 13.4987 % / 28.2791 %
||T1||/||T2|| : 1.1805
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 | | 0.748774 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.355553 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.418375 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.223036 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.178383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.152607
Printed all double excitations greater than 0.129272
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320799 8.729396
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320764 8.728421
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.926850501877709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9191 %
Double Excitation Contribution (+/-): 9.5564 % / 83.5245 %
||T1||/||T2|| : 0.2726
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 | | -0.122114 |
| 2 1 | 2 2 | 17 | | -0.054123 |
| 6 5 | 1 1 | 66 | | -0.217487 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.295912 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.574072 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.052608
Printed all double excitations greater than 0.192957
*******************************************************************************
--------------------------
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= 0.537241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3295473935 8.9674407399
2 0.4365486350 11.8790926342
3 0.4864476435 13.2369137253
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.918066698842296
@@ 3 2 -108.811065457309567
@@ 3 3 -108.761166448842445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8041 %
Double Excitation Contribution : 84.1959 %
||T1||/||T2|| : 0.4333
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 | | 0.380996 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.666249 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210279 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.536771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.079509
Printed all double excitations greater than 0.183517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9345 %
Double Excitation Contribution : 94.0655 %
||T1||/||T2|| : 0.2512
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 | | 0.061495 |
| 3 1 | 1 2 | 16 | | -0.051385 |
| 7 5 | 1 1 | 66 | | 0.222821 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.368992 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.296321 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.803823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.048722
Printed all double excitations greater than 0.193975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9116 %
Double Excitation Contribution : 34.0884 %
||T1||/||T2|| : 1.3905
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 | | 0.792203 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.124224 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.194899 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.291961 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.140539 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.203885 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.212299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.162372
Printed all double excitations greater than 0.116770
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= 0.486448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331791 9.028479
2 0.438828 11.941111
3 0.487656 13.269803
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= 0.487656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331732 9.026878
2 0.438777 11.939721
3 0.487648 13.269580
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.759965985655541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1975 %
Double Excitation Contribution : 83.8025 %
||T1||/||T2|| : 0.4396
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 | | 0.385798 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.665062 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209718 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.534897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.080492
Printed all double excitations greater than 0.183087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2597 %
Double Excitation Contribution : 93.7403 %
||T1||/||T2|| : 0.2584
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 | | 0.063498 |
| 3 1 | 1 2 | 16 | | -0.051889 |
| 7 5 | 1 1 | 66 | | 0.229149 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.364025 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.299833 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.802479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.050039
Printed all double excitations greater than 0.193639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9934 %
Double Excitation Contribution : 34.0066 %
||T1||/||T2|| : 1.3931
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 | | 0.792881 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.136350 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.194137 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.283422 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.140373 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.204704 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.215068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.162473
Printed all double excitations greater than 0.116630
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= 0.438777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333796 9.083062
2 0.440875 11.996820
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= 0.440875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.333711 9.080740
2 0.440787 11.994431
Converged root to diff. 0.000088 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.806826840813429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5648 %
Double Excitation Contribution : 83.4352 %
||T1||/||T2|| : 0.4456
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 | | 0.390237 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.663958 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209299 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.533073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.081400
Printed all double excitations greater than 0.182686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5843 %
Double Excitation Contribution : 93.4157 %
||T1||/||T2|| : 0.2655
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 | | 0.065322 |
| 3 1 | 1 2 | 16 | | -0.052180 |
| 7 5 | 1 1 | 66 | | 0.235368 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.359440 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.303125 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.801042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.051320
Printed all double excitations greater than 0.193304
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.333711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337908 9.194938
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337755 9.190780
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337761 9.190938
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.909853313418097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.3320 %
Double Excitation Contribution : 82.6680 %
||T1||/||T2|| : 0.4579
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 | | 0.399352 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.661670 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.208381 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.529249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.083263
Printed all double excitations greater than 0.181844
*******************************************************************************
--------------------------
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= 0.478822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3138613828 8.5406026772
2 0.3359883706 9.1427086436
3 0.3974071641 10.8139990298
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.933752709501675
@@ 3 2 -108.911625721701611
@@ 3 3 -108.850206928253129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5068 %
Double Excitation Contribution (+/-): 9.8485 % / 83.6448 %
||T1||/||T2|| : 0.2638
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 | | -0.119010 |
| 3 1 | 2 2 | 17 | | -0.053403 |
| 7 5 | 1 1 | 66 | | -0.210188 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.576991 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.300547 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.660057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.051017
Printed all double excitations greater than 0.193384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.9896 %
Double Excitation Contribution (+/-): 15.0903 % / 30.9202 %
||T1||/||T2|| : 1.0832
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 | | 0.721227 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.214991 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.439201 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.376291 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.206661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.146955
Printed all double excitations greater than 0.135662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8248 %
Double Excitation Contribution (+/-): 9.4529 % / 10.7223 %
||T1||/||T2|| : 1.9891
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 | | 0.873149 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.160083 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.126545 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.297644 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.149980 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.136649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.178689
Printed all double excitations greater than 0.089834
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= 0.397407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317536 8.640601
2 0.339320 9.233358
3 0.399207 10.862973
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= 0.399207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317459 8.638491
2 0.339257 9.231665
3 0.399183 10.862315
Converged root to diff. 0.000024 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.848431343778785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7209 %
Double Excitation Contribution (+/-): 9.6886 % / 83.5905 %
||T1||/||T2|| : 0.2684
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 | | -0.120683 |
| 3 1 | 2 2 | 17 | | -0.053769 |
| 7 5 | 1 1 | 66 | | -0.213980 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.575383 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.298023 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.660958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.051849
Printed all double excitations greater than 0.193162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.4960 %
Double Excitation Contribution (+/-): 14.1555 % / 29.3485 %
||T1||/||T2|| : 1.1396
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 | | 0.737667 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.219694 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.427094 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.364248 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.190120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.150328
Printed all double excitations greater than 0.131915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4425 %
Double Excitation Contribution (+/-): 10.0085 % / 10.5489 %
||T1||/||T2|| : 1.9658
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 | | 0.871269 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.146027 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.137017 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.306423 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.163850 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.119193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.178261
Printed all double excitations greater than 0.090681
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= 0.339257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320005 8.707772
2 0.341495 9.292556
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= 0.341495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319914 8.705306
2 0.341418 9.290453
Converged root to diff. 0.000077 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.906196199042526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8753 %
Double Excitation Contribution (+/-): 9.5861 % / 83.5386 %
||T1||/||T2|| : 0.2717
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 | | -0.121786 |
| 3 1 | 2 2 | 17 | | -0.054021 |
| 7 5 | 1 1 | 66 | | -0.216734 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.574247 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.296392 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.052442
Printed all double excitations greater than 0.193002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.2222 %
Double Excitation Contribution (+/-): 13.4987 % / 28.2791 %
||T1||/||T2|| : 1.1805
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 | | 0.748774 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.223036 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.418375 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.355553 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.178383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.152607
Printed all double excitations greater than 0.129272
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320799 8.729396
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320764 8.728421
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.926850501877709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9191 %
Double Excitation Contribution (+/-): 9.5564 % / 83.5245 %
||T1||/||T2|| : 0.2726
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 | | -0.122114 |
| 3 1 | 2 2 | 17 | | -0.054123 |
| 7 5 | 1 1 | 66 | | -0.217487 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.574072 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.295912 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.052608
Printed all double excitations greater than 0.192957
*******************************************************************************
--------------------------
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= 0.492788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3401386672 9.2556439586
2 0.4003954338 10.8953139841
3 0.4143762675 11.2757518233
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.907475425116573
@@ 4 2 -108.847218658579706
@@ 4 3 -108.833237824810070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0280 %
Double Excitation Contribution : 99.9720 %
||T1||/||T2|| : 0.0167
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 | | -0.011241 |
| 2 3 | 11 1 | 42 | | -0.003581 |
| 3 2 | 5 1 | 21 | | 0.011241 |
| 3 2 | 11 1 | 27 | | 0.003581 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.487893 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.487893 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.487893 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.487893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.003346
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1748 %
Double Excitation Contribution : 99.8252 %
||T1||/||T2|| : 0.0419
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 | | 0.024102 |
| 2 3 | 2 1 | 33 | | 0.010223 |
| 3 2 | 1 1 | 17 | | 0.024102 |
| 3 2 | 2 1 | 18 | | 0.010223 |
| 4 1 | 1 2 | 9 | | -0.008879 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.264754 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.280912 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.598400 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.598400 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.280912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.008363
Printed all double excitations greater than 0.199825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6733 %
Double Excitation Contribution : 96.3267 %
||T1||/||T2|| : 0.1953
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 | | -0.123419 |
| 2 3 | 2 1 | 33 | | -0.042149 |
| 3 2 | 1 1 | 17 | | -0.123419 |
| 3 2 | 2 1 | 18 | | -0.042149 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.269801 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.614379 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.614379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.038332
Printed all double excitations greater than 0.196292
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= 0.414376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342527 9.320621
2 0.403680 10.984691
3 0.416847 11.342976
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= 0.416847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342453 9.318620
2 0.403581 10.981991
3 0.416771 11.340913
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.830843191530661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0281 %
Double Excitation Contribution : 99.9719 %
||T1||/||T2|| : 0.0168
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 | | -0.011257 |
| 2 3 | 11 1 | 42 | | -0.003584 |
| 3 2 | 5 1 | 21 | | 0.011257 |
| 3 2 | 11 1 | 27 | | 0.003584 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.487856 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.487856 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.487856 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.487856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.003351
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1738 %
Double Excitation Contribution : 99.8262 %
||T1||/||T2|| : 0.0417
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 | | 0.024197 |
| 2 3 | 2 1 | 33 | | 0.010051 |
| 3 2 | 1 1 | 17 | | 0.024197 |
| 3 2 | 2 1 | 18 | | 0.010051 |
| 4 1 | 1 2 | 9 | | -0.008540 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.252458 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.287497 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.598009 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.598009 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.287497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.008337
Printed all double excitations greater than 0.199826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8722 %
Double Excitation Contribution : 96.1278 %
||T1||/||T2|| : 0.2007
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 | | -0.126970 |
| 2 3 | 2 1 | 33 | | -0.042857 |
| 3 2 | 1 1 | 17 | | -0.126970 |
| 3 2 | 2 1 | 18 | | -0.042857 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.266344 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.611758 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.611758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.039356
Printed all double excitations greater than 0.196090
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= 0.403581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342845 9.329293
2 0.404113 10.996476
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= 0.404113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342829 9.328865
2 0.404092 10.995901
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.843522169683524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0281 %
Double Excitation Contribution : 99.9719 %
||T1||/||T2|| : 0.0168
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 | | -0.011255 |
| 2 3 | 11 1 | 42 | | -0.003583 |
| 3 2 | 5 1 | 21 | | 0.011255 |
| 3 2 | 11 1 | 27 | | 0.003583 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.487851 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.487851 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.487851 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.487851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.003350
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1756 %
Double Excitation Contribution : 99.8244 %
||T1||/||T2|| : 0.0419
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 | | 0.024369 |
| 2 3 | 2 1 | 33 | | 0.010079 |
| 3 2 | 1 1 | 17 | | 0.024369 |
| 3 2 | 2 1 | 18 | | 0.010079 |
| 4 1 | 1 2 | 9 | | -0.008510 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.250940 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.287817 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.598166 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.598166 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.287817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.008380
Printed all double excitations greater than 0.199824
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344596 9.376924
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.344596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.344546 9.375561
Converged root to diff. 0.000050 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.903068559462938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0281 %
Double Excitation Contribution : 99.9719 %
||T1||/||T2|| : 0.0168
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 | | -0.011270 |
| 2 3 | 11 1 | 42 | | -0.003585 |
| 3 2 | 5 1 | 21 | | 0.011270 |
| 3 2 | 11 1 | 27 | | 0.003585 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.487823 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.487823 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.487823 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.487823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.003354
Printed all double excitations greater than 0.199972
*******************************************************************************
--------------------------
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= 0.508841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2733426269 7.4380312423
2 0.3250245046 8.8443666710
3 0.4211708789 11.4606426046
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.974271465414944
@@ 4 2 -108.922589587791308
@@ 4 3 -108.826443213412574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3154 %
Double Excitation Contribution (+/-): 0.0680 % / 99.6166 %
||T1||/||T2|| : 0.0562
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 | | -0.034889 |
| 3 2 | 1 1 | 17 | | -0.034889 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.484005 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483623 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483623 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.484005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.011232
Printed all double excitations greater than 0.199684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0089 %
Double Excitation Contribution (+/-): 0.1997 % / 98.7914 %
||T1||/||T2|| : 0.1010
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 | | 0.066040 |
| 3 2 | 1 1 | 17 | | -0.066040 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.468199 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.490755 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.490755 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.468199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.020089
Printed all double excitations greater than 0.198989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7554 %
Double Excitation Contribution (+/-): 4.2958 % / 90.9488 %
||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 | | -0.137957 |
| 2 3 | 2 1 | 33 | | -0.053869 |
| 3 2 | 1 1 | 17 | | 0.137957 |
| 3 2 | 2 1 | 18 | | 0.053869 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.664181 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.357192 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.257681 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.257681 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.357192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.043614
Printed all double excitations greater than 0.195187
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= 0.421171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276232 7.516666
2 0.328388 8.935891
3 0.425063 11.566540
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= 0.425063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276108 7.513270
2 0.328244 8.931976
3 0.424896 11.561996
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= 0.424896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.276113 7.513415
2 0.328250 8.932144
3 0.424902 11.562173
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.822712037318027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3160 %
Double Excitation Contribution (+/-): 0.0679 % / 99.6160 %
||T1||/||T2|| : 0.0563
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 | | -0.034917 |
| 3 2 | 1 1 | 17 | | -0.034917 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.484071 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483474 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483474 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.484071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.011243
Printed all double excitations greater than 0.199684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0230 %
Double Excitation Contribution (+/-): 0.1963 % / 98.7806 %
||T1||/||T2|| : 0.1017
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 | | 0.066488 |
| 3 2 | 1 1 | 17 | | -0.066488 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.469809 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.489681 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.489681 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.469809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.020229
Printed all double excitations greater than 0.198974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3028 %
Double Excitation Contribution (+/-): 4.4527 % / 90.2445 %
||T1||/||T2|| : 0.2366
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 | | -0.146362 |
| 2 3 | 2 1 | 33 | | -0.055772 |
| 3 2 | 1 1 | 17 | | 0.146362 |
| 3 2 | 2 1 | 18 | | 0.055772 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.647305 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.359732 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.268208 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.268208 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.359732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.046056
Printed all double excitations greater than 0.194625
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= 0.328250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279104 7.594799
2 0.331694 9.025866
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= 0.331694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279001 7.592010
2 0.331576 9.022644
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= 0.331576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279005 7.592107
2 0.331580 9.022754
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 -108.916033991725982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3174 %
Double Excitation Contribution (+/-): 0.0679 % / 99.6147 %
||T1||/||T2|| : 0.0564
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 | | -0.034991 |
| 3 2 | 1 1 | 17 | | -0.034991 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.484202 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483266 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483266 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.484202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.011267
Printed all double excitations greater than 0.199682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0388 %
Double Excitation Contribution (+/-): 0.1931 % / 98.7682 %
||T1||/||T2|| : 0.1025
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 | | 0.066984 |
| 3 2 | 1 1 | 17 | | -0.066984 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.471430 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.488549 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.488549 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.471430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.020384
Printed all double excitations greater than 0.198959
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.279005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280553 7.634247
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.280553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280508 7.633023
Converged root to diff. 0.000045 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.967105658279905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3179 %
Double Excitation Contribution (+/-): 0.0679 % / 99.6142 %
||T1||/||T2|| : 0.0565
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 | | -0.035021 |
| 3 2 | 1 1 | 17 | | -0.035021 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.484241 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483188 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483188 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.484241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.011277
Printed all double excitations greater than 0.199682
*******************************************************************************
--------------------------
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= 0.551970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1839674281 5.0060083689
2 0.2696118065 7.3365104540
3 0.5054038973 13.7527396303
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.063646664216762
@@ 5 2 -108.978002285852099
@@ 5 3 -108.742210195056998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8671 %
Double Excitation Contribution : 4.1329 %
||T1||/||T2|| : 4.8162
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 | | -0.687687 |
| 7 3 | 1 1 | 73 | | 0.687687 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.050795 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.065449 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.050795 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.065449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195824
Printed all double excitations greater than 0.040659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3643 %
Double Excitation Contribution : 3.6357 %
||T1||/||T2|| : 5.1483
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 | | -0.280618 |
| 5 1 | 2 2 | 30 | | -0.287805 |
| 6 2 | 1 1 | 57 | | 0.624384 |
| 7 3 | 1 1 | 73 | | 0.624384 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059584 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.059584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5604 %
Double Excitation Contribution : 7.4396 %
||T1||/||T2|| : 3.5273
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 | | 0.891925 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.058892 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.081398 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.081035 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.081035 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.062078 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.062078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9091
Printed all single excitations greater than 0.192417
Printed all double excitations greater than 0.054551
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= 0.505404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185677 5.052521
2 0.274557 7.471068
3 0.506913 13.793812
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= 0.506913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185626 5.051132
2 0.274404 7.466899
3 0.506867 13.792549
Converged root to diff. 0.000046 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.740747223300488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8527 %
Double Excitation Contribution : 4.1473 %
||T1||/||T2|| : 4.8075
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 | | -0.687571 |
| 7 3 | 1 1 | 73 | | 0.687571 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.050600 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.065281 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.050600 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.065281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195809
Printed all double excitations greater than 0.040730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3315 %
Double Excitation Contribution : 3.6685 %
||T1||/||T2|| : 5.1243
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 | | -0.288711 |
| 5 1 | 2 2 | 30 | | -0.292463 |
| 6 2 | 1 1 | 57 | | 0.621237 |
| 7 3 | 1 1 | 73 | | 0.621237 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059454 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.059454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5944 %
Double Excitation Contribution : 7.4056 %
||T1||/||T2|| : 3.5360
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 | | 0.890492 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.058857 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.081172 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.080867 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.080867 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.061956 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.061956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9076
Printed all single excitations greater than 0.192452
Printed all double excitations greater than 0.054427
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= 0.274404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192680 5.243102
2 0.293147 7.976944
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= 0.293147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192187 5.229669
2 0.291922 7.943610
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= 0.291922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192218 5.230515
2 0.291995 7.945579
Converged root to diff. -0.000072 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.955619418698930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7998 %
Double Excitation Contribution : 4.2002 %
||T1||/||T2|| : 4.7758
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 | | -0.687128 |
| 7 3 | 1 1 | 73 | | 0.687128 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.049819 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.064591 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.049819 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.064591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195755
Printed all double excitations greater than 0.040989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2000 %
Double Excitation Contribution : 3.8000 %
||T1||/||T2|| : 5.0315
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 | | -0.320273 |
| 5 1 | 2 2 | 30 | | -0.309899 |
| 6 2 | 1 1 | 57 | | 0.608304 |
| 7 3 | 1 1 | 73 | | 0.608304 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.058767 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.058767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038987
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194716 5.298496
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194658 5.296919
Converged root to diff. 0.000058 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.052955893122075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7820 %
Double Excitation Contribution : 4.2180 %
||T1||/||T2|| : 4.7653
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 | | -0.686967 |
| 7 3 | 1 1 | 73 | | 0.686967 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.049496 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.064299 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.049496 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.064299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195737
Printed all double excitations greater than 0.041076
*******************************************************************************
--------------------------
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= 0.395052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0828911208 2.2555821347
2 0.1308983422 3.5619250826
3 0.3878058608 10.5527342765
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.164722971580630
@@ 5 2 -109.116715750123035
@@ 5 3 -108.859808231565779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3286 %
Double Excitation Contribution (+/-): 0.1644 % / 0.5069 %
||T1||/||T2|| : 12.1634
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 | | 0.692511 |
| 7 3 | 1 1 | 73 | | 0.692511 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003831 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003831 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004172 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006086 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005932 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005081 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004172 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006086 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005932 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005081 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010639 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004653 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008470 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003308 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004298 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004793 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004010 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003896 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003658 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003297 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003698 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003698 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003658 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003297 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003895 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008470 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007524 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003308 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004363 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004298 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007090 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005295 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003515 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003639 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003634 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010639 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004653 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004793 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004010 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003896 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006655 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004071 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005202 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003760 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005202 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003304 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011210 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004951 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004273 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006470 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011210 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006470 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003473 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004633 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003534 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003565 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004210 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004075 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014120 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004080 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004588 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004249 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006144 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004270 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003793 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006588 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003495 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011364 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007145 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003498 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011364 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007145 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006978 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003909 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003846 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003778 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003714 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006655 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004071 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011210 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004210 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004075 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005202 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003760 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003304 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006470 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011210 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004951 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004273 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006470 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004633 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003534 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003473 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003565 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005202 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011364 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007145 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004588 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004249 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006144 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004270 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006978 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003498 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003909 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003846 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003793 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006588 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003495 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011364 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007145 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014120 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004080 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003778 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003714 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003895 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007524 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004363 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007090 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005295 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003515 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003639 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2984 %
Double Excitation Contribution (+/-): 0.1100 % / 0.5917 %
||T1||/||T2|| : 11.8964
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 | | 0.696148 |
| 7 3 | 1 1 | 73 | | -0.696148 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003446 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003446 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.003966 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006032 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005599 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004987 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.003966 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006032 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005599 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004987 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009632 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004142 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009093 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011090 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006938 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004301 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004701 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009894 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006786 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003909 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004618 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003716 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003641 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004504 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004521 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003492 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003466 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003492 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003466 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005389 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009093 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004203 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011090 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003851 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006938 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004301 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009894 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006786 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004618 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003716 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004504 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004521 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009632 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004142 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004701 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003909 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003641 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006240 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004081 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004601 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003666 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011235 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004928 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004283 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006468 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003623 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003852 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003622 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004378 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003822 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.003364 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014048 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003961 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004334 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005711 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003489 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003937 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004240 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004734 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006721 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003523 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003444 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011180 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007047 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003535 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003592 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003682 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006240 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004081 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004378 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003822 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004601 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003666 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011235 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004928 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004283 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006468 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003852 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003622 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003623 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003535 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004334 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005711 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003489 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004240 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003444 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003937 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004734 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006721 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003523 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011180 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007047 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003364 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014048 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003961 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003592 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003682 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005455 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005769 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003520 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007650 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005742 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005111 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006336 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004198 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005455 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005769 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003520 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005389 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007650 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004203 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003851 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005742 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005111 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006336 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3914 %
Double Excitation Contribution (+/-): 0.2491 % / 1.3595 %
||T1||/||T2|| : 7.8209
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 | | 0.825792 |
| 5 1 | 2 2 | 30 | | 0.508755 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.034821 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.034821 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.027462 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.027462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025366
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= 0.387806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.082950 2.257186
2 0.131049 3.566023
3 0.387861 10.554238
Converged root to diff. -0.000055 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.859752982794049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3286 %
Double Excitation Contribution (+/-): 0.1644 % / 0.5069 %
||T1||/||T2|| : 12.1634
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 | | 0.692510 |
| 7 3 | 1 1 | 73 | | 0.692510 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003831 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003831 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004172 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006085 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005932 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005080 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004172 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006085 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005932 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005080 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010639 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004653 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008470 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003308 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004298 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004794 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004009 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003896 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003658 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003297 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003699 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003699 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003658 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003297 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003895 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008470 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007524 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003308 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004363 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004298 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007090 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005295 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003515 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003639 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003634 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010639 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004653 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004794 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004009 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003896 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006655 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004071 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005202 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003760 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005202 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003304 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011210 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004951 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004273 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006470 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011210 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006470 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003473 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004633 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003534 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003566 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004210 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004075 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014121 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004080 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004588 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004249 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006143 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004271 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003793 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006588 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003495 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011364 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007145 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003498 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011364 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007145 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006978 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003909 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003846 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003778 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003714 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006655 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004071 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011210 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004210 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004075 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005202 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003760 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003304 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006470 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011210 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004951 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004273 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006470 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004633 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003534 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003473 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003566 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005202 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011364 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007145 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004588 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004249 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006143 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004271 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006978 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003498 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003909 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003846 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003793 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006588 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003495 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011364 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007145 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014121 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004080 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003778 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003714 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003895 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007524 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004363 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007090 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005295 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003515 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003639 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2984 %
Double Excitation Contribution (+/-): 0.1100 % / 0.5917 %
||T1||/||T2|| : 11.8964
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 | | 0.696148 |
| 7 3 | 1 1 | 73 | | -0.696148 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003446 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003446 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.003966 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006032 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005599 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004987 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.003966 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006032 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005599 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004987 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009632 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004142 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009093 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011090 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006938 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004301 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004701 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009894 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006786 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003909 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004618 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003716 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003641 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004504 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004521 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003492 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003466 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003492 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003466 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005389 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009093 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004203 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011090 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003851 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006938 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004301 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009894 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006786 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004618 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003716 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004504 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004521 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009632 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004142 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004701 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003909 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003641 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006240 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004081 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004601 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003666 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011235 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004928 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004283 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006468 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003623 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003852 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003622 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004378 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003822 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.003364 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014048 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003961 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004334 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005711 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003489 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003937 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004240 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004734 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006721 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003523 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003444 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011180 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007047 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003535 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003592 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003682 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006240 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004081 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004378 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003822 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004601 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003666 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011235 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004928 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004283 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006468 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003852 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003622 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003623 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003535 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004334 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005711 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003489 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004240 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003444 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003937 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004734 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006721 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003523 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011180 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007047 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003364 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014048 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003961 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003592 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003682 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005455 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005769 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003520 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007650 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005742 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005111 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006336 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004198 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005455 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005769 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003520 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005389 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007650 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004203 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003851 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005742 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005111 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006336 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3914 %
Double Excitation Contribution (+/-): 0.2491 % / 1.3595 %
||T1||/||T2|| : 7.8209
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 | | 0.825791 |
| 5 1 | 2 2 | 30 | | 0.508755 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.034821 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.034821 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.027462 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.027462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025366
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= 0.131049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084973 2.312221
2 0.135750 3.693937
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= 0.135750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084944 2.311438
2 0.135679 3.692011
Converged root to diff. 0.000071 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.111935186634113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3344 %
Double Excitation Contribution (+/-): 0.1637 % / 0.5018 %
||T1||/||T2|| : 12.2166
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 | | 0.692244 |
| 7 3 | 1 1 | 73 | | 0.692244 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003868 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003868 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004177 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006124 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005956 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005106 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004177 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006124 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005956 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005106 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010507 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004587 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008316 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004224 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004620 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003988 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003896 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003613 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003576 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003576 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003613 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.004026 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008316 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007610 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004447 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004224 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006987 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005235 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003491 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003596 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003603 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010507 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004587 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004620 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003988 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003896 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006646 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004069 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005178 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003753 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005178 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003306 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011156 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004932 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004266 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006460 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011156 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006460 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003461 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004597 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003488 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003570 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004172 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004012 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013939 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004041 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004593 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004256 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006140 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004275 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003599 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006484 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003464 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011315 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007135 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003487 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011315 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007135 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006948 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003905 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003840 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003779 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003710 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006646 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004069 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011156 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004172 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004012 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005178 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003753 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003306 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006460 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011156 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004932 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004266 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006460 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004597 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003488 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003461 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003570 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005178 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011315 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007135 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004593 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004256 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006140 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004275 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006948 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003487 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003905 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003840 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003599 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006484 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003464 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011315 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007135 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013939 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004041 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003779 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003710 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.004026 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007610 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004447 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006987 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005235 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003491 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003596 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2970 %
Double Excitation Contribution (+/-): 0.1081 % / 0.5949 %
||T1||/||T2|| : 11.8851
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 | | 0.695889 |
| 7 3 | 1 1 | 73 | | -0.695889 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003484 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003484 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.003999 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006093 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005647 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005035 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.003999 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006093 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005647 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005035 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009491 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004062 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009774 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011601 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.007359 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004462 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004496 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009866 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006765 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003879 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004618 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003704 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003639 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004471 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004491 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003448 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003426 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003448 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003426 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005134 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009774 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004103 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011601 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003726 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007359 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004462 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009866 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006765 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004618 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003704 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004471 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004491 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009491 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004062 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004496 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003879 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003639 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006238 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004084 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004572 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003670 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011183 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004922 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004284 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006462 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003361 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003618 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003839 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003576 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004361 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003787 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013943 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003942 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004369 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005738 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003522 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003945 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004251 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004431 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006640 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003511 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003439 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011126 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007038 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003532 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003595 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003678 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006238 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004084 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003361 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004361 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003787 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004572 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003670 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011183 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004922 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004284 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006462 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003839 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003576 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003618 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003532 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004369 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005738 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003522 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004251 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003439 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003945 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004431 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006640 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003511 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011126 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007038 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.013943 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003942 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003595 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003678 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005437 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005750 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003517 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007569 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005734 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005089 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006313 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004193 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005437 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005750 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003517 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005134 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007569 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004103 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003726 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005734 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005089 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006313 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.003354
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.084944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.085284 2.320687
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.085284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.085282 2.320633
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 -109.162332387718138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3354 %
Double Excitation Contribution (+/-): 0.1636 % / 0.5010 %
||T1||/||T2|| : 12.2258
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 | | 0.692205 |
| 7 3 | 1 1 | 73 | | 0.692205 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003874 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003874 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004178 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006127 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005960 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005109 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004178 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006127 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005960 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005109 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010486 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004574 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008292 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004210 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004596 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003984 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003895 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003606 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003557 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003557 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003606 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.004043 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008292 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007622 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004459 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004210 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006966 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005223 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003486 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003587 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003596 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010486 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004574 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004596 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003984 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003895 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006643 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004069 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005175 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003753 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005175 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003307 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011146 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004930 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004265 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006458 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011146 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006458 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003459 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004591 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003482 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003571 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004163 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004003 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013910 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004034 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004593 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004256 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006139 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004275 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003571 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006468 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003459 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011306 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007133 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003484 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011306 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007133 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006941 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003903 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003838 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003779 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003708 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006643 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004069 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011146 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004163 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004003 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005175 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003753 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003307 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006458 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011146 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004930 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004265 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006458 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004591 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003482 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003459 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003571 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005175 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011306 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007133 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004593 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004256 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006139 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004275 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006941 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003484 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003903 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003838 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003571 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006468 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003459 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011306 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007133 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013910 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004034 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003779 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003708 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.004043 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007622 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004459 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006966 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005223 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003486 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003587 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.003261
*******************************************************************************
--------------------------
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= 0.627162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1963401956 5.3426884978
2 0.4167886785 11.3413968650
3 0.5724033979 15.5758887833
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.051273896762012
@@ 6 2 -108.830825413844934
@@ 6 3 -108.675210694445369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6935 %
Double Excitation Contribution : 6.3065 %
||T1||/||T2|| : 3.8544
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 | | 0.958578 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051425 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065986 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.133041 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079032 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.193591
Printed all double excitations greater than 0.050226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8333 %
Double Excitation Contribution : 5.1667 %
||T1||/||T2|| : 4.2843
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 | | 0.864387 |
| 5 2 | 2 1 | 34 | | 0.406301 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.095196 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194765
Printed all double excitations greater than 0.045461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0145 %
Double Excitation Contribution : 65.9855 %
||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 | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.540956 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.596886 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.228542 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.417745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.116644
Printed all double excitations greater than 0.162463
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= 0.572403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197533 5.375133
2 0.418376 11.384586
3 0.575082 15.648768
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= 0.575082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197478 5.373647
2 0.418305 11.382658
3 0.574955 15.645332
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= 0.574955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197480 5.373715
2 0.418308 11.382750
3 0.574962 15.645510
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.672652158343766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6919 %
Double Excitation Contribution : 6.3081 %
||T1||/||T2|| : 3.8539
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 | | 0.958507 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051236 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065825 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.133288 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079211 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.193589
Printed all double excitations greater than 0.050232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8641 %
Double Excitation Contribution : 5.1359 %
||T1||/||T2|| : 4.2978
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 | | 0.863899 |
| 5 2 | 2 1 | 34 | | 0.407468 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.094237 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194796
Printed all double excitations greater than 0.045325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4687 %
Double Excitation Contribution : 65.5313 %
||T1||/||T2|| : 0.7252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.544871 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.594173 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.226214 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.417233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.117420
Printed all double excitations greater than 0.161903
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= 0.418308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200426 5.453858
2 0.422243 11.489808
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= 0.422243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200359 5.452042
2 0.422154 11.487390
Converged root to diff. 0.000089 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.825460265655423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6985 %
Double Excitation Contribution : 6.3015 %
||T1||/||T2|| : 3.8561
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 | | 0.958391 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050753 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065401 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.133718 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079499 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193596
Printed all double excitations greater than 0.050206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9394 %
Double Excitation Contribution : 5.0606 %
||T1||/||T2|| : 4.3313
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 | | 0.862713 |
| 5 2 | 2 1 | 34 | | 0.410322 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.091869 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194874
Printed all double excitations greater than 0.044992
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203681 5.542447
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203640 5.541315
Converged root to diff. 0.000042 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.043974507622394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7260 %
Double Excitation Contribution : 6.2740 %
||T1||/||T2|| : 3.8651
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 | | 0.958362 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050134 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.064856 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.133875 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079565 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193624
Printed all double excitations greater than 0.050096
*******************************************************************************
--------------------------
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= 0.621035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1559603218 4.2438962367
2 0.3772352151 10.2650923750
3 0.5547694572 15.0960448490
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.091653770592671
@@ 6 2 -108.870378877266120
@@ 6 3 -108.692844635100016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5835 %
Double Excitation Contribution (+/-): 0.2458 % / 1.1707 %
||T1||/||T2|| : 8.3425
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 | | 0.980653 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026708 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.025563 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8480 %
Double Excitation Contribution (+/-): 0.1549 % / 0.9971 %
||T1||/||T2|| : 9.2629
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 | | 0.850291 |
| 5 2 | 2 1 | 34 | | 0.465153 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.035665 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5066 %
Double Excitation Contribution (+/-): 12.7758 % / 69.7176 %
||T1||/||T2|| : 0.4607
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 | | 0.147546 |
| 5 2 | 2 1 | 34 | | -0.085730 |
| 6 1 | 1 1 | 1 | | 0.359863 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.542481 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.335447 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.569356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.083682
Printed all double excitations greater than 0.181652
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= 0.554769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157321 4.280934
2 0.378871 10.309600
3 0.558370 15.194008
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= 0.558370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157256 4.279160
2 0.378793 10.307475
3 0.558186 15.189011
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= 0.558186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157260 4.279250
2 0.378797 10.307584
3 0.558195 15.189255
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.689419237755786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5847 %
Double Excitation Contribution (+/-): 0.2445 % / 1.1708 %
||T1||/||T2|| : 8.3461
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 | | 0.980561 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026668 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.025904 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8560 %
Double Excitation Contribution (+/-): 0.1542 % / 0.9898 %
||T1||/||T2|| : 9.2958
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 | | 0.849424 |
| 5 2 | 2 1 | 34 | | 0.466514 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.035250 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6678 %
Double Excitation Contribution (+/-): 12.3916 % / 68.9405 %
||T1||/||T2|| : 0.4791
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 | | 0.148903 |
| 5 2 | 2 1 | 34 | | -0.091333 |
| 6 1 | 1 1 | 1 | | 0.373293 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.535391 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.330249 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.569667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.086413
Printed all double excitations greater than 0.180369
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= 0.378797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160355 4.363477
2 0.382554 10.409813
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= 0.382554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160303 4.362061
2 0.382489 10.408060
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.865124907576003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5896 %
Double Excitation Contribution (+/-): 0.2412 % / 1.1693 %
||T1||/||T2|| : 8.3607
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 | | 0.980362 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026564 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.026628 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198585
Printed all double excitations greater than 0.023752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8745 %
Double Excitation Contribution (+/-): 0.1525 % / 0.9730 %
||T1||/||T2|| : 9.3730
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 | | 0.847423 |
| 5 2 | 2 1 | 34 | | 0.469630 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.034295 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021217
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163299 4.443597
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163268 4.442736
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.084346528632196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5982 %
Double Excitation Contribution (+/-): 0.2374 % / 1.1644 %
||T1||/||T2|| : 8.3868
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 | | 0.980193 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026444 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.027216 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023679
*******************************************************************************
--------------------------
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= 0.627162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1963401956 5.3426884978
2 0.4167886785 11.3413968650
3 0.5724033979 15.5758887833
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.051273896762012
@@ 7 2 -108.830825413844934
@@ 7 3 -108.675210694445354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6935 %
Double Excitation Contribution : 6.3065 %
||T1||/||T2|| : 3.8544
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 | | 0.958578 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051425 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065986 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079032 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.133041 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.193591
Printed all double excitations greater than 0.050226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8333 %
Double Excitation Contribution : 5.1667 %
||T1||/||T2|| : 4.2843
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 | | 0.864387 |
| 5 3 | 2 1 | 42 | | 0.406301 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.095196 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.049644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194765
Printed all double excitations greater than 0.045461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0145 %
Double Excitation Contribution : 65.9855 %
||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 | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.540956 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.228542 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.596886 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.417745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.116644
Printed all double excitations greater than 0.162463
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= 0.572403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197533 5.375133
2 0.418376 11.384586
3 0.575082 15.648768
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= 0.575082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197478 5.373647
2 0.418305 11.382658
3 0.574955 15.645332
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= 0.574955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197480 5.373715
2 0.418308 11.382750
3 0.574962 15.645510
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.672652158343766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6919 %
Double Excitation Contribution : 6.3081 %
||T1||/||T2|| : 3.8539
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 | | 0.958507 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051236 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065825 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079211 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.133288 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.193589
Printed all double excitations greater than 0.050232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8641 %
Double Excitation Contribution : 5.1359 %
||T1||/||T2|| : 4.2978
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 | | 0.863899 |
| 5 3 | 2 1 | 42 | | 0.407468 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.094237 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.049580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194796
Printed all double excitations greater than 0.045325
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4687 %
Double Excitation Contribution : 65.5313 %
||T1||/||T2|| : 0.7252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.544871 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.226214 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.594173 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.417233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.117420
Printed all double excitations greater than 0.161903
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= 0.418308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200426 5.453858
2 0.422243 11.489808
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= 0.422243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200359 5.452042
2 0.422154 11.487390
Converged root to diff. 0.000089 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.825460265655423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6985 %
Double Excitation Contribution : 6.3015 %
||T1||/||T2|| : 3.8561
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 | | 0.958391 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050753 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065401 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079499 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.133718 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.193596
Printed all double excitations greater than 0.050206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9394 %
Double Excitation Contribution : 5.0606 %
||T1||/||T2|| : 4.3313
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 | | 0.862713 |
| 5 3 | 2 1 | 42 | | 0.410322 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.091869 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.049382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.194874
Printed all double excitations greater than 0.044992
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203681 5.542447
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203640 5.541315
Converged root to diff. 0.000042 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.043974507622394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7260 %
Double Excitation Contribution : 6.2740 %
||T1||/||T2|| : 3.8651
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 | | 0.958362 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050134 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.064856 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079565 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.133875 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193624
Printed all double excitations greater than 0.050096
*******************************************************************************
--------------------------
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= 0.621035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1559603218 4.2438962367
2 0.3772352151 10.2650923750
3 0.5547694572 15.0960448490
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.091653770592657
@@ 7 2 -108.870378877266134
@@ 7 3 -108.692844635100016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5835 %
Double Excitation Contribution (+/-): 0.2458 % / 1.1707 %
||T1||/||T2|| : 8.3425
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 | | 0.980653 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026708 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048293 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.025563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198578
Printed all double excitations greater than 0.023803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8480 %
Double Excitation Contribution (+/-): 0.1549 % / 0.9971 %
||T1||/||T2|| : 9.2629
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 | | 0.850291 |
| 5 3 | 2 1 | 42 | | 0.465153 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.035665 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.025822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5066 %
Double Excitation Contribution (+/-): 12.7758 % / 69.7176 %
||T1||/||T2|| : 0.4607
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 | | 0.147546 |
| 5 3 | 2 1 | 42 | | -0.085730 |
| 7 1 | 1 1 | 1 | | 0.359863 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.335447 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.542481 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.569356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.083682
Printed all double excitations greater than 0.181652
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= 0.554769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157321 4.280934
2 0.378871 10.309600
3 0.558370 15.194008
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= 0.558370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157256 4.279160
2 0.378793 10.307475
3 0.558186 15.189011
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= 0.558186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157260 4.279250
2 0.378797 10.307584
3 0.558195 15.189255
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.689419237755786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5847 %
Double Excitation Contribution (+/-): 0.2445 % / 1.1708 %
||T1||/||T2|| : 8.3461
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 | | 0.980561 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026668 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048349 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.025904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8560 %
Double Excitation Contribution (+/-): 0.1542 % / 0.9898 %
||T1||/||T2|| : 9.2958
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 | | 0.849424 |
| 5 3 | 2 1 | 42 | | 0.466514 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.035250 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.025673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6678 %
Double Excitation Contribution (+/-): 12.3916 % / 68.9405 %
||T1||/||T2|| : 0.4791
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 | | 0.148903 |
| 5 3 | 2 1 | 42 | | -0.091333 |
| 7 1 | 1 1 | 1 | | 0.373293 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.330249 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.535391 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.569667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.086413
Printed all double excitations greater than 0.180369
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= 0.378797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160355 4.363477
2 0.382554 10.409813
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= 0.382554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160303 4.362061
2 0.382489 10.408060
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.865124907576003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5896 %
Double Excitation Contribution (+/-): 0.2412 % / 1.1693 %
||T1||/||T2|| : 8.3607
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 | | 0.980362 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026564 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048412 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.026628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198585
Printed all double excitations greater than 0.023752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8745 %
Double Excitation Contribution (+/-): 0.1525 % / 0.9730 %
||T1||/||T2|| : 9.3730
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 | | 0.847423 |
| 5 3 | 2 1 | 42 | | 0.469630 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.034295 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.025276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021217
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163299 4.443597
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163268 4.442736
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.084346528632182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5982 %
Double Excitation Contribution (+/-): 0.2374 % / 1.1644 %
||T1||/||T2|| : 8.3868
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 | | 0.980193 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026444 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048347 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.027216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023679
*******************************************************************************
--------------------------
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= 0.715834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1564515107 4.2572621690
2 0.1768153890 4.8113914834
3 0.6804139681 18.5150059083
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.091162581604095
@@ 8 2 -109.070798703378216
@@ 8 3 -108.567200124225110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3925 %
Double Excitation Contribution : 2.6075 %
||T1||/||T2|| : 6.1116
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 | | -0.692286 |
| 7 2 | 1 1 | 17 | | 0.692286 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.006925 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.006925 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009772 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.009846 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008482 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009772 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.009846 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008482 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.011314 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006765 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.021930 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011451 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010980 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.011050 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009749 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007417 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017056 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017948 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012146 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.011050 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012425 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008381 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011267 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007415 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.021930 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011451 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010980 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.011050 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012425 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008381 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009749 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007417 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011267 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007415 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.011314 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006765 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017056 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017948 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012146 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.011050 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.012250 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008075 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021741 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.009449 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012593 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021741 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012593 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007127 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007643 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006814 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.009449 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007711 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007711 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008344 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008344 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.022386 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022386 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014140 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.014140 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006971 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007707 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.012250 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008075 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.009449 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.009449 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021741 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012593 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021741 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012593 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007127 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007643 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006814 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022386 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007711 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008344 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007711 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008344 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.022386 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.014140 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014140 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006971 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007707 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.011314 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006765 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.011050 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.007474 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008843 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014975 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008842 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.011050 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.010082 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010967 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012425 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.006999 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006990 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007748 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.007098 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008381 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.013971 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013457 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.011314 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006765 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.011050 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.013971 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008842 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013457 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008843 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.011050 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.010082 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010967 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012425 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.006999 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006990 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007748 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008381 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.007474 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014975 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.007098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197375
Printed all double excitations greater than 0.006459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9307 %
Double Excitation Contribution : 4.0693 %
||T1||/||T2|| : 4.8554
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 | | 0.688183 |
| 7 2 | 1 1 | 17 | | 0.688182 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.051538 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.066085 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.051538 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.066085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195888
Printed all double excitations greater than 0.040345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1318 %
Double Excitation Contribution : 19.8682 %
||T1||/||T2|| : 2.0083
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 | | 0.625364 |
| 7 2 | 2 1 | 18 | | 0.625357 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.110628 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.114643 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.110629 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.114642 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.101198 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.101197 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.162526 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.108033 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.108034 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.162527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.179033
Printed all double excitations greater than 0.089147
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= 0.680414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158251 4.306221
2 0.178537 4.858236
3 0.681513 18.544914
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= 0.681513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158199 4.304825
2 0.178487 4.856884
3 0.681482 18.544076
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.566131813788843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3757 %
Double Excitation Contribution : 2.6243 %
||T1||/||T2|| : 6.0914
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 | | -0.692160 |
| 7 2 | 1 1 | 17 | | 0.692160 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.006957 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.006957 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009816 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.009878 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008520 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009816 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.009878 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008520 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.011315 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006766 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022313 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011749 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011198 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.011037 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009782 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007434 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017365 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.018210 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012340 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.011037 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012425 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008381 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011316 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007435 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022313 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011749 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011198 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.011037 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012425 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008381 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009782 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007434 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011316 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007435 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.011315 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006766 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017365 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.018210 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012340 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.011037 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.012255 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008079 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021741 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.009452 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012596 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021741 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012596 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007127 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007618 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006823 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.009452 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007733 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007733 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008371 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008371 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.022385 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022385 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014144 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.014144 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006980 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007709 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.012255 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008079 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.009452 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.009452 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021741 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012596 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021741 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012596 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007127 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007618 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006823 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022385 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007733 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008371 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007733 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008371 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.022385 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.014144 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014144 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006980 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007709 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.011315 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006766 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.011037 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.007786 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008839 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014993 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008840 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.011037 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.009916 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010826 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012425 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.006980 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006974 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007742 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.007102 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008381 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.014247 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013459 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.011315 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006766 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.011037 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.014247 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008840 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013459 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008839 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.011037 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.009916 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010826 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012425 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.006980 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006974 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007742 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008381 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.007786 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014993 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.007102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197358
Printed all double excitations greater than 0.006480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9153 %
Double Excitation Contribution : 4.0847 %
||T1||/||T2|| : 4.8458
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 | | 0.688066 |
| 7 2 | 1 1 | 17 | | 0.688066 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.051370 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.065939 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.051370 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.065939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.195873
Printed all double excitations greater than 0.040421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3159 %
Double Excitation Contribution : 19.6841 %
||T1||/||T2|| : 2.0200
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 | | 0.626020 |
| 7 2 | 2 1 | 18 | | 0.626016 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.110446 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.114346 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.110446 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.114346 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.099865 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.099865 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.161763 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.107463 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.107463 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.161764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.179238
Printed all double excitations greater than 0.088734
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= 0.178487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175181 4.766915
2 0.195038 5.307251
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= 0.195038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174788 4.756216
2 0.194649 5.296674
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= 0.194649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174797 4.756458
2 0.194658 5.296914
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.052956096111473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2196 %
Double Excitation Contribution : 2.7804 %
||T1||/||T2|| : 5.9132
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 | | -0.690973 |
| 7 2 | 1 1 | 17 | | 0.690973 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007236 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007236 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010219 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010206 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008865 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010219 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010206 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008865 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.011298 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006762 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.025697 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014217 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.013078 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010933 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010042 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007570 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.019965 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020357 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013977 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.006770 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010933 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012396 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008365 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011771 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007615 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.025697 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014217 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.013078 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010933 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012396 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008365 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010042 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007570 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011771 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007615 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.011298 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006762 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.019965 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020357 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013977 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.006770 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010933 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.012282 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008106 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021688 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.009441 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012612 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021688 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012612 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007087 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007367 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006875 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.009441 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007885 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007885 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008567 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008567 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.022327 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022327 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014158 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.014158 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.007013 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007723 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.012282 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008106 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.009441 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.009441 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021688 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012612 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021688 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012612 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007087 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007367 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006875 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022327 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007885 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008567 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007885 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008567 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.022327 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.014158 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014158 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.007013 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007723 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.011298 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006762 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.006827 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010933 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.009738 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010392 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008764 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015105 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008809 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010933 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.008367 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009486 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012396 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.006786 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006791 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007668 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.007130 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008365 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016532 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013376 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.011298 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006762 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010933 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016532 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.006827 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008809 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013376 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008764 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010933 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.008367 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.009486 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012396 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.006786 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006791 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007668 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008365 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.009738 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010392 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015105 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.007130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197200
Printed all double excitations greater than 0.006670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7816 %
Double Excitation Contribution : 4.2184 %
||T1||/||T2|| : 4.7650
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 | | 0.686966 |
| 7 2 | 1 1 | 17 | | 0.686966 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.049501 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.064304 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.049501 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.064304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195736
Printed all double excitations greater than 0.041077
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175267 4.769271
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175257 4.768985
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.072357109201590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2155 %
Double Excitation Contribution : 2.7845 %
||T1||/||T2|| : 5.9087
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 | | -0.690941 |
| 7 2 | 1 1 | 17 | | 0.690941 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007245 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007245 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010231 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010215 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008874 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010231 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010215 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008874 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.011297 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006761 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.025776 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014283 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.013129 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010931 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010046 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007573 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.020027 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020414 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.014021 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.006787 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010931 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012394 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008365 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011778 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007619 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.025776 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014283 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.013129 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010931 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012394 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008365 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010046 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007573 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011778 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007619 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.011297 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006761 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.020027 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020414 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.014021 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.006787 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010931 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.012281 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008107 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021685 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.009440 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012612 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021685 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012612 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007085 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007362 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006876 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.009440 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007886 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007886 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008570 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008570 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.022324 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022324 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014158 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.014158 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.007016 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007721 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.012281 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008107 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.009440 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.009440 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021685 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012612 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021685 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012612 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007085 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007362 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006876 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022324 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007886 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008570 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007886 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008570 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.022324 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.014158 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014158 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.007016 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007721 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.011297 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006761 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.006882 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010931 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.009835 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010464 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008761 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015102 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008808 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010931 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.008327 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009449 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012394 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.006782 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006786 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007666 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.007130 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008365 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016595 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013370 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.011297 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006761 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010931 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016595 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.006882 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008808 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013370 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008761 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010931 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.008327 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.009449 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012394 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.006782 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006786 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007666 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008365 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.009835 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010464 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015102 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.007130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197196
Printed all double excitations greater than 0.006675
*******************************************************************************
--------------------------
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= 0.715685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1218940865 3.3169068216
2 0.1509149144 4.1066037198
3 0.6255616953 17.0223996369
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.125720005810223
@@ 8 2 -109.096699177903943
@@ 8 3 -108.622052397078789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3033 %
Double Excitation Contribution (+/-): 0.1135 % / 0.5832 %
||T1||/||T2|| : 11.9389
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 | | 0.696617 |
| 7 2 | 1 1 | 17 | | 0.696617 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003380 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003380 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.003893 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.003893 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005914 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005505 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004894 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005914 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005505 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004894 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005142 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004996 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003704 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005728 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003934 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012383 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007408 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006644 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005142 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004996 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003704 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005728 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003934 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005870 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012383 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004386 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007408 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004061 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006644 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006234 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004073 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011299 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004392 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003864 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003649 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006471 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004931 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004277 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003626 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003865 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003698 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004636 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.003906 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014165 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003977 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004253 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003907 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005652 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003423 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004204 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003534 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005279 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006828 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003528 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005139 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003448 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011248 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007056 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003584 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003680 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006234 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004073 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003649 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004636 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004931 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004277 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011299 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006471 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003865 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003698 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003626 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004392 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003864 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011248 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004253 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005652 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003423 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003907 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004204 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003448 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005279 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006828 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003528 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003534 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005139 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007056 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.003906 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014165 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003977 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003584 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003680 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005477 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005789 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003522 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003473 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007259 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004324 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005760 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.003730 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005072 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006364 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003564 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003531 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003950 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003637 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004204 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005220 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004142 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003966 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005477 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005789 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003522 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004061 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005760 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005220 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004142 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004324 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003966 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.003730 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.005072 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006364 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003564 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003531 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003950 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004204 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005870 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004386 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003473 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007259 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.003339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8067 %
Double Excitation Contribution (+/-): 0.1337 % / 1.0596 %
||T1||/||T2|| : 9.0995
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 | | 0.696779 |
| 7 2 | 1 1 | 17 | | -0.696779 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.027013 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.033689 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.027013 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.033689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7174 %
Double Excitation Contribution (+/-): 0.7823 % / 96.5003 %
||T1||/||T2|| : 0.1671
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 | | 0.049397 |
| 6 3 | 2 1 | 34 | | -0.048081 |
| 7 2 | 2 1 | 18 | | -0.048081 |
| 8 1 | 1 2 | 9 | | -0.129593 |
| 8 1 | 2 2 | 10 | | 0.047658 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.673252 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.673253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.032969
Printed all double excitations greater than 0.197264
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= 0.625562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124929 3.399497
2 0.154228 4.196765
3 0.629993 17.142993
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= 0.629993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124797 3.395886
2 0.154086 4.192886
3 0.629782 17.137252
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= 0.629782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124803 3.396059
2 0.154093 4.193071
3 0.629792 17.137514
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.617822017191301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3014 %
Double Excitation Contribution (+/-): 0.1123 % / 0.5863 %
||T1||/||T2|| : 11.9226
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 | | 0.696461 |
| 7 2 | 1 1 | 17 | | 0.696461 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003400 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003400 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.003919 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.003919 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005954 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005537 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004925 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005954 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005537 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004925 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005385 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005195 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003842 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005738 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003940 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012564 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007575 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006764 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005385 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005195 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003842 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005738 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003940 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005715 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012564 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004324 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007575 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003994 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006764 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006238 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004076 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011281 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004389 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003853 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003655 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006471 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004931 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004279 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003626 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003863 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003674 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004626 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.003724 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014129 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003973 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004282 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003919 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005672 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003446 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004218 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003535 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005099 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006793 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003527 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005132 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003448 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011229 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007054 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003588 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003681 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006238 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004076 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003655 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004626 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004931 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004279 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011281 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006471 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003863 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003674 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003626 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004389 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003853 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011229 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004282 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005672 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003446 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003919 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004218 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003448 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005099 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006793 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003527 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003535 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005132 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007054 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.003724 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014129 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003973 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003588 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003681 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005471 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005784 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003522 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003671 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007237 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004308 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005754 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.003589 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004951 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006357 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003542 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003511 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003937 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003640 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004203 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004933 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004343 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003956 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005471 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005784 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003522 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003994 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005754 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004933 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004343 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004308 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003956 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.003589 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004951 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006357 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003542 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003511 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003937 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004203 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005715 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004324 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003671 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007237 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.003343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8096 %
Double Excitation Contribution (+/-): 0.1326 % / 1.0578 %
||T1||/||T2|| : 9.1107
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 | | 0.696649 |
| 7 2 | 1 1 | 17 | | -0.696649 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.026672 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.033456 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.026672 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.033456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8144 %
Double Excitation Contribution (+/-): 0.7760 % / 96.4095 %
||T1||/||T2|| : 0.1702
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 | | 0.050488 |
| 6 3 | 2 1 | 34 | | -0.050304 |
| 7 2 | 2 1 | 18 | | -0.050304 |
| 8 1 | 1 2 | 9 | | -0.131098 |
| 8 1 | 2 2 | 10 | | 0.047838 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672730 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.033552
Printed all double excitations greater than 0.197165
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= 0.154093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135383 3.683967
2 0.165921 4.514934
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= 0.165921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135199 3.678945
2 0.165701 4.508961
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= 0.165701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135202 3.679038
2 0.165705 4.509064
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.081909037396358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2972 %
Double Excitation Contribution (+/-): 0.1083 % / 0.5946 %
||T1||/||T2|| : 11.8863
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 | | 0.695917 |
| 7 2 | 1 1 | 17 | | 0.695917 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003480 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003480 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.003994 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.003994 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006086 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005640 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005030 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006086 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005640 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005030 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.006133 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005798 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004261 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005750 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003948 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013079 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008062 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007123 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.006133 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005798 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004261 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005750 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003948 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005159 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013079 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004113 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008062 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003741 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007123 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006238 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004084 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011189 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004364 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003791 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003670 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006463 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003359 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004923 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004284 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003619 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003841 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003580 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004575 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013957 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003945 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004365 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003946 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005735 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003518 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004252 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003532 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004463 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006650 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003512 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005092 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003440 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011132 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007039 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003594 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003679 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006238 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004084 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003670 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004575 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003359 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004923 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004284 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011189 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006463 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003841 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003580 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003619 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004364 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003791 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011132 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004365 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005735 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003518 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003946 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004252 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003440 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004463 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006650 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003512 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003532 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005092 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007039 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013957 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003945 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003594 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003679 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005439 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005752 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003517 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004204 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004275 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007130 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004240 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005735 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004518 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006316 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003452 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003431 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003883 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003639 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004194 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004006 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004952 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003896 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005439 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005752 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003517 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003741 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005735 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004006 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004952 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004240 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003896 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004518 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006316 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003452 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003431 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003883 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004194 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005159 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004204 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004113 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004275 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007130 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.003353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8252 %
Double Excitation Contribution (+/-): 0.1286 % / 1.0462 %
||T1||/||T2|| : 9.1718
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 | | 0.696208 |
| 7 2 | 1 1 | 17 | | -0.696208 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.025356 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.032524 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.025356 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.032524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198822
Printed all double excitations greater than 0.021678
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135681 3.692073
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135674 3.691876
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.111940132659939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2969 %
Double Excitation Contribution (+/-): 0.1082 % / 0.5949 %
||T1||/||T2|| : 11.8843
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 | | 0.695897 |
| 7 2 | 1 1 | 17 | | 0.695897 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003484 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003484 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004000 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004000 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006093 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005649 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005034 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006093 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005649 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005034 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.006159 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005828 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004278 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005747 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003947 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013096 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008086 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007138 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.006159 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005828 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004278 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005747 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003947 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005139 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013096 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004110 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008086 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003727 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007138 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006238 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004084 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011187 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004362 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003788 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003671 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006463 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003360 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004922 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004284 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003618 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003839 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003578 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004574 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013948 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003943 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004370 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003944 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005742 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003522 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004250 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003532 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004441 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006643 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003511 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005091 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003439 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011130 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007039 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003595 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003678 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006238 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004084 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003671 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004574 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003360 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004922 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004284 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011187 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006463 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003839 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003578 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003618 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004362 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003788 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011130 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004370 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005742 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003522 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003944 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004250 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003439 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004441 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006643 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003511 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003532 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005091 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007039 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013948 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003943 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003595 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003678 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005437 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005750 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003517 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004235 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004299 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007120 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004236 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005735 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004502 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006314 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003449 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003427 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003881 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003639 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004193 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.003973 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004976 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003889 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005437 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005750 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003517 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003727 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005735 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.003973 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004976 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004236 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003889 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004502 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006314 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003449 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003427 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003881 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004193 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005139 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004235 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004110 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004299 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007120 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.003354
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.7251904748
Total MP2 energy: -109.2751385401
Total CC2 energy: -109.3074635567
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5425902 | 14.76463 | 119084.779 | 92.69 |
| ^1Ag | 2 | 0.6435927 | 17.51305 | 141252.261 | 92.92 |
| ^1Ag | 3 | 0.6505750 | 17.70305 | 142784.702 | 90.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5202510 | 14.15675 | 114181.904 | 97.37 |
| ^3Ag | 2 | 0.6127303 | 16.67324 | 134478.755 | 97.17 |
| ^3Ag | 3 | 0.6411901 | 17.44767 | 140724.960 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4577589 | 12.45625 | 100466.468 | 82.91 |
| ^1B3u | 2 | 0.5718400 | 15.56056 | 125504.378 | 95.87 |
| ^1B3u | 3 | 0.6266188 | 17.05117 | 137526.937 | 92.97 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3888254 | 10.58048 | 85337.321 | 96.35 |
| ^3B3u | 2 | 0.5539331 | 15.07329 | 121574.270 | 98.73 |
| ^3B3u | 3 | 0.6189674 | 16.84296 | 135847.640 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4577589 | 12.45625 | 100466.468 | 82.91 |
| ^1B2u | 2 | 0.5718400 | 15.56056 | 125504.378 | 95.87 |
| ^1B2u | 3 | 0.6266188 | 17.05117 | 137526.937 | 92.97 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3888254 | 10.58048 | 85337.321 | 96.35 |
| ^3B2u | 2 | 0.5539331 | 15.07329 | 121574.270 | 98.73 |
| ^3B2u | 3 | 0.6189674 | 16.84296 | 135847.640 | 97.06 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6435918 | 17.51302 | 141252.080 | 90.42 |
| ^1B1g | 2 | 0.6502167 | 17.69330 | 142706.063 | 91.33 |
| ^1B1g | 3 | 0.9551387 | 25.99065 | 209628.719 | 25.57 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6411907 | 17.44769 | 140725.082 | 97.68 |
| ^3B1g | 2 | 0.6499477 | 17.68598 | 142647.041 | 97.27 |
| ^3B1g | 3 | 0.9552620 | 25.99400 | 209655.771 | 71.97 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2700532 | 7.34852 | 59269.827 | 97.04 |
| ^1B1u | 2 | 0.3798443 | 10.33609 | 83366.185 | 96.26 |
| ^1B1u | 3 | 0.5289020 | 14.39215 | 116080.565 | 93.45 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1583356 | 4.30853 | 34750.642 | 99.34 |
| ^3B1u | 2 | 0.2024866 | 5.50994 | 44440.681 | 99.30 |
| ^3B1u | 3 | 0.4229214 | 11.50828 | 92820.513 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2369245 | 6.44704 | 51998.923 | 93.93 |
| ^1B2g | 2 | 0.4967109 | 13.51619 | 109015.439 | 97.16 |
| ^1B2g | 3 | 0.6619139 | 18.01159 | 145273.314 | 94.18 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2017698 | 5.49044 | 44283.362 | 98.34 |
| ^3B2g | 2 | 0.4532167 | 12.33265 | 99469.562 | 99.24 |
| ^3B2g | 3 | 0.6523458 | 17.75123 | 143173.350 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2369245 | 6.44704 | 51998.923 | 93.93 |
| ^1B3g | 2 | 0.4967109 | 13.51619 | 109015.439 | 97.16 |
| ^1B3g | 3 | 0.6619139 | 18.01159 | 145273.314 | 94.18 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2017698 | 5.49044 | 44283.362 | 98.34 |
| ^3B3g | 2 | 0.4532167 | 12.33265 | 99469.562 | 99.24 |
| ^3B3g | 3 | 0.6523458 | 17.75123 | 143173.350 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2425420 | 6.59990 | 53231.809 | 97.52 |
| ^1Au | 2 | 0.2700533 | 7.34852 | 59269.843 | 97.04 |
| ^1Au | 3 | 0.7570852 | 20.60134 | 166160.989 | 94.12 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2024858 | 5.50992 | 44440.506 | 99.30 |
| ^3Au | 2 | 0.2401411 | 6.53457 | 52704.883 | 99.09 |
| ^3Au | 3 | 0.7533214 | 20.49892 | 165334.940 | 98.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7648733729
2 ^1Ag -108.6638708954
3 ^1Ag -108.6568885814
1 ^3Ag -108.7872125196
2 ^3Ag -108.6947332581
3 ^3Ag -108.6662734539
1 ^1B3u -108.8497046418
2 ^1B3u -108.7356235294
3 ^1B3u -108.6808447180
1 ^3B3u -108.9186381069
2 ^3B3u -108.7535304213
3 ^3B3u -108.6884961609
1 ^1B2u -108.8497046418
2 ^1B2u -108.7356235294
3 ^1B2u -108.6808447180
1 ^3B2u -108.9186381069
2 ^3B2u -108.7535304213
3 ^3B2u -108.6884961609
1 ^1B1g -108.6638717199
2 ^1B1g -108.6572468834
3 ^1B1g -108.3523248237
1 ^3B1g -108.6662729005
2 ^3B1g -108.6575158096
3 ^3B1g -108.3522015678
1 ^1B1u -109.0374103511
2 ^1B1u -108.9276192675
3 ^1B1u -108.7785615816
1 ^3B1u -109.1491279784
2 ^3B1u -109.1049769156
3 ^3B1u -108.8845421756
1 ^1B2g -109.0705390295
2 ^1B2g -108.8107526663
3 ^1B2g -108.6455496269
1 ^3B2g -109.1056937136
2 ^3B2g -108.8542468807
3 ^3B2g -108.6551177688
1 ^1B3g -109.0705390295
2 ^1B3g -108.8107526663
3 ^1B3g -108.6455496269
1 ^3B3g -109.1056937136
2 ^3B3g -108.8542468807
3 ^3B3g -108.6551177688
1 ^1Au -109.0649215858
2 ^1Au -109.0374102781
3 ^1Au -108.5503783773
1 ^3Au -109.1049777108
2 ^3Au -109.0673224368
3 ^3Au -108.5541421345
Total SCF energy: -108.7251904748
Total RSTAR energy: -109.3074635567
Total CCSD energy: -109.2017467934
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3528747 | 9.60221 | 77447.037 | 1.46 |
| ^1Ag | 2 | 0.4869962 | 13.25184 | 106883.318 | 19.11 |
| ^1Ag | 3 | 0.4927880 | 13.40944 | 108154.472 | 1.21 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3514988 | 9.56477 | 77145.068 | 0.40 |
| ^3Ag | 2 | 0.5294712 | 14.40764 | 116205.496 | 98.33 |
| ^3Ag | 3 | 0.5306178 | 14.43885 | 116457.149 | 36.61 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4082511 | 11.10908 | 89600.765 | 46.18 |
| ^1B3u | 2 | 0.5233473 | 14.24100 | 114861.446 | 39.48 |
| ^1B3u | 3 | 0.5372410 | 14.61907 | 117910.773 | 88.76 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3742926 | 10.18502 | 82147.732 | 94.60 |
| ^3B3u | 2 | 0.4168908 | 11.34417 | 91496.947 | 5.16 |
| ^3B3u | 3 | 0.4788223 | 13.02942 | 105089.339 | 21.16 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4082511 | 11.10908 | 89600.765 | 46.18 |
| ^1B2u | 2 | 0.5233473 | 14.24100 | 114861.446 | 39.48 |
| ^1B2u | 3 | 0.5372410 | 14.61907 | 117910.773 | 88.76 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3742926 | 10.18502 | 82147.732 | 94.60 |
| ^3B2u | 2 | 0.4168908 | 11.34417 | 91496.947 | 5.16 |
| ^3B2u | 3 | 0.4788223 | 13.02942 | 105089.339 | 21.16 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4132787 | 11.24588 | 90704.183 | 0.03 |
| ^1B1g | 2 | 0.4869962 | 13.25184 | 106883.314 | 11.35 |
| ^1B1g | 3 | 0.4927878 | 13.40944 | 108154.428 | 0.63 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3514988 | 9.56477 | 77145.066 | 0.40 |
| ^3B1g | 2 | 0.4105376 | 11.17130 | 90102.598 | 1.78 |
| ^3B1g | 3 | 0.5088410 | 13.84627 | 111677.687 | 28.61 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2100575 | 5.71595 | 46102.281 | 95.41 |
| ^1B1u | 2 | 0.3535873 | 9.62160 | 77603.439 | 95.70 |
| ^1B1u | 3 | 0.5519704 | 15.01988 | 121143.506 | 94.12 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0796914 | 2.16851 | 17490.233 | 99.40 |
| ^3B1u | 2 | 0.1393281 | 3.79131 | 30578.992 | 99.30 |
| ^3B1u | 3 | 0.3950517 | 10.74990 | 86703.824 | 98.72 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2111148 | 5.74473 | 46334.337 | 94.46 |
| ^1B2g | 2 | 0.4414332 | 12.01201 | 96883.392 | 95.82 |
| ^1B2g | 3 | 0.6271623 | 17.06595 | 137646.203 | 91.34 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1681650 | 4.57600 | 36907.948 | 98.75 |
| ^3B2g | 2 | 0.3953780 | 10.75878 | 86775.442 | 99.05 |
| ^3B2g | 3 | 0.6210353 | 16.89923 | 136301.498 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2111148 | 5.74473 | 46334.337 | 94.46 |
| ^1B3g | 2 | 0.4414332 | 12.01201 | 96883.392 | 95.82 |
| ^1B3g | 3 | 0.6271623 | 17.06595 | 137646.203 | 91.34 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1681650 | 4.57600 | 36907.948 | 98.75 |
| ^3B3g | 2 | 0.3953780 | 10.75878 | 86775.442 | 99.05 |
| ^3B3g | 3 | 0.6210353 | 16.89923 | 136301.498 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1882263 | 5.12190 | 41310.902 | 96.82 |
| ^1Au | 2 | 0.2100577 | 5.71596 | 46102.340 | 95.41 |
| ^1Au | 3 | 0.7158342 | 19.47884 | 157107.447 | 87.81 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1393275 | 3.79130 | 30578.858 | 99.30 |
| ^3Au | 2 | 0.1766710 | 4.80746 | 38774.806 | 98.88 |
| ^3Au | 3 | 0.7156846 | 19.47477 | 157074.622 | 96.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8488721266
2 ^1Ag -108.7147505570
3 ^1Ag -108.7089587533
1 ^3Ag -108.8502479990
2 ^3Ag -108.6722755923
3 ^3Ag -108.6711289728
1 ^1B3u -108.7934956661
2 ^1B3u -108.6783995331
3 ^1B3u -108.6645057754
1 ^3B3u -108.8274541807
2 ^3B3u -108.7848560236
3 ^3B3u -108.7229245301
1 ^1B2u -108.7934956661
2 ^1B2u -108.6783995331
3 ^1B2u -108.6645057754
1 ^3B2u -108.8274541807
2 ^3B2u -108.7848560236
3 ^3B2u -108.7229245301
1 ^1B1g -108.7884681235
2 ^1B1g -108.7147505791
3 ^1B1g -108.7089589572
1 ^3B1g -108.8502480048
2 ^3B1g -108.7912091437
3 ^3B1g -108.6929058070
1 ^1B1u -108.9916893432
2 ^1B1u -108.8481595072
3 ^1B1u -108.6497763617
1 ^3B1u -109.1220554295
2 ^3B1u -109.0624186520
3 ^3B1u -108.8066951006
1 ^1B2g -108.9906320176
2 ^1B2g -108.7603135746
3 ^1B2g -108.5745845402
1 ^3B2g -109.0335818058
2 ^3B2g -108.8063687836
3 ^3B2g -108.5807114695
1 ^1B3g -108.9906320176
2 ^1B3g -108.7603135746
3 ^1B3g -108.5745845402
1 ^3B3g -109.0335818058
2 ^3B3g -108.8063687836
3 ^3B3g -108.5807114695
1 ^1Au -109.0135204731
2 ^1Au -108.9916890743
3 ^1Au -108.4859125886
1 ^3Au -109.0624192612
2 ^3Au -109.0250757776
3 ^3Au -108.4860621510
Total SCF energy: -108.7251904748
Total RSTAR energy: -109.2017467934
Total CC3 energy: -109.2476140923
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2781888 | 7.56990 | 61055.388 | 0.98 |
| ^1Ag | 2 | 0.4040928 | 10.99592 | 88688.122 | 0.33 |
| ^1Ag | 3 | 0.4167763 | 11.34106 | 91471.827 | 6.95 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2805097 | 7.63306 | 61564.765 | 0.32 |
| ^3Ag | 2 | 0.4425685 | 12.04290 | 97132.552 | 8.02 |
| ^3Ag | 3 | 0.4455690 | 12.12455 | 97791.096 | 4.40 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3377608 | 9.19094 | 74129.922 | 17.33 |
| ^1B3u | 2 | 0.4407873 | 11.99443 | 96741.619 | 6.58 |
| ^1B3u | 3 | 0.4876481 | 13.26958 | 107026.387 | 65.99 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3207636 | 8.72842 | 70399.470 | 6.92 |
| ^3B3u | 2 | 0.3414179 | 9.29045 | 74932.566 | 58.22 |
| ^3B3u | 3 | 0.3991827 | 10.86232 | 87610.486 | 79.44 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3377608 | 9.19094 | 74129.922 | 17.33 |
| ^1B2u | 2 | 0.4407873 | 11.99443 | 96741.619 | 6.58 |
| ^1B2u | 3 | 0.4876481 | 13.26958 | 107026.387 | 65.99 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3207636 | 8.72842 | 70399.470 | 6.92 |
| ^3B2u | 2 | 0.3414179 | 9.29045 | 74932.566 | 58.22 |
| ^3B2u | 3 | 0.3991827 | 10.86232 | 87610.486 | 79.44 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3445455 | 9.37556 | 75619.003 | 0.03 |
| ^1B1g | 2 | 0.4040919 | 10.99590 | 88687.925 | 0.18 |
| ^1B1g | 3 | 0.4167709 | 11.34091 | 91470.639 | 3.87 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2805084 | 7.63302 | 61564.485 | 0.32 |
| ^3B1g | 2 | 0.3315801 | 9.02275 | 72773.420 | 1.04 |
| ^3B1g | 3 | 0.4249021 | 11.56217 | 93255.221 | 5.30 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1946582 | 5.29692 | 42722.536 | 95.78 |
| ^1B1u | 2 | 0.2919947 | 7.94558 | 64085.423 | 96.20 |
| ^1B1u | 3 | 0.5068669 | 13.79255 | 111244.418 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0852817 | 2.32063 | 18717.171 | 99.34 |
| ^3B1u | 2 | 0.1356789 | 3.69201 | 29778.078 | 99.30 |
| ^3B1u | 3 | 0.3878611 | 10.55424 | 85125.673 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2036396 | 5.54131 | 44693.722 | 93.73 |
| ^1B2g | 2 | 0.4221538 | 11.48739 | 92652.055 | 94.94 |
| ^1B2g | 3 | 0.5749619 | 15.64551 | 126189.557 | 34.47 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1632676 | 4.44274 | 35833.088 | 98.60 |
| ^3B2g | 2 | 0.3824892 | 10.40806 | 83946.672 | 98.87 |
| ^3B2g | 3 | 0.5581949 | 15.18925 | 122509.609 | 18.67 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2036396 | 5.54131 | 44693.722 | 93.73 |
| ^1B3g | 2 | 0.4221538 | 11.48739 | 92652.055 | 94.94 |
| ^1B3g | 3 | 0.5749619 | 15.64551 | 126189.557 | 34.47 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1632676 | 4.44274 | 35833.088 | 98.60 |
| ^3B3g | 2 | 0.3824892 | 10.40806 | 83946.672 | 98.87 |
| ^3B3g | 3 | 0.5581949 | 15.18925 | 122509.609 | 18.67 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1752570 | 4.76899 | 38464.461 | 97.22 |
| ^1Au | 2 | 0.1946580 | 5.29691 | 42722.492 | 95.78 |
| ^1Au | 3 | 0.6814823 | 18.54408 | 149568.070 | 80.32 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1356740 | 3.69188 | 29776.992 | 99.30 |
| ^3Au | 2 | 0.1657051 | 4.50906 | 36368.056 | 98.83 |
| ^3Au | 3 | 0.6297921 | 17.13751 | 138223.382 | 2.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9694252726
2 ^1Ag -108.8435212737
3 ^1Ag -108.8308377784
1 ^3Ag -108.9671043824
2 ^3Ag -108.8050456196
3 ^3Ag -108.8020450724
1 ^1B3u -108.9098533134
2 ^1B3u -108.8068268408
3 ^1B3u -108.7599659857
1 ^3B3u -108.9268505019
2 ^3B3u -108.9061961990
3 ^3B3u -108.8484313438
1 ^1B2u -108.9098533134
2 ^1B2u -108.8068268408
3 ^1B2u -108.7599659857
1 ^3B2u -108.9268505019
2 ^3B2u -108.9061961990
3 ^3B2u -108.8484313438
1 ^1B1g -108.9030685595
2 ^1B1g -108.8435221697
3 ^1B1g -108.8308431915
1 ^3B1g -108.9671056583
2 ^3B1g -108.9160339917
3 ^3B1g -108.8227120373
1 ^1B1u -109.0529558931
2 ^1B1u -108.9556194187
3 ^1B1u -108.7407472233
1 ^3B1u -109.1623323877
2 ^3B1u -109.1119351866
3 ^3B1u -108.8597529828
1 ^1B2g -109.0439745076
2 ^1B2g -108.8254602657
3 ^1B2g -108.6726521583
1 ^3B2g -109.0843465286
2 ^3B2g -108.8651249076
3 ^3B2g -108.6894192378
1 ^1B3g -109.0439745076
2 ^1B3g -108.8254602657
3 ^1B3g -108.6726521583
1 ^3B3g -109.0843465286
2 ^3B3g -108.8651249076
3 ^3B3g -108.6894192378
1 ^1Au -109.0723571092
2 ^1Au -109.0529560961
3 ^1Au -108.5661318138
1 ^3Au -109.1119401327
2 ^3Au -109.0819090374
3 ^3Au -108.6178220172
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 63815.678 19522.741
Date and time (Linux) : Thu Jan 23 05:09:03 2020
Host name : nazare080.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 hours 43 minutes 39 seconds
Total wall time used in DALTON: 5 hours 25 minutes 24 seconds
Date and time (Linux) : Thu Jan 23 05:09:03 2020
Host name : nazare080.cluster
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