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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 25 09:22:22 2020
Host name : nazare021.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.20000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.2000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.293229 0.000000 1.000000 0.000000
IC 11.293229 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44750.62 MHz ( 1.492720 cm-1)
@ Nuclear repulsion energy : 20.416666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 1.69 seconds
Total CPU time used in HERMIT: 1.86 seconds
Total wall time used in HERMIT: 0.62 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.682495 -1.298979 -0.508019
Huckel EHT eigenvalues for symmetry : 2
-0.619055
Huckel EHT eigenvalues for symmetry : 3
-0.619055
Huckel EHT eigenvalues for symmetry : 5
-15.681787 -0.832970 -0.273349
Huckel EHT eigenvalues for symmetry : 6
-0.398345
Huckel EHT eigenvalues for symmetry : 7
-0.398345
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 25 09:22:22 2020
Host name : nazare021.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 0.23 seconds
WALL time used in FORMSUP is 0.20 seconds
@ 1 -108.668625390 2.45D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013006
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.889340226 4.48D-01 -2.21D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005752
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.897944994 9.29D-02 -8.60D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009309
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.898682401 2.03D-02 -7.37D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008665
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.898723310 3.65D-03 -4.09D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008840
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.898724897 4.26D-04 -1.59D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008816
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.898724914 3.32D-05 -1.71D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008820
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.898724914 4.95D-06 -1.03D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008819
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.898724914 7.23D-07 -2.90D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.898724914387 7.23D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.73782837 -1.35374982 -0.61561224 0.27407481 0.39989917
0.76695860 1.11103781 1.25691908 1.65423673 2.48321536
2.84918350 2.94579513 3.03277499 3.33248788 4.33493523
6.61631274 6.73459128 7.03670511 7.24732368 8.64177872
8.78402004 8.92645538 9.10359826
2 B3u -0.55028774 0.36540066 0.98233791 1.36166189 2.48318622
2.57307690 3.15043400 3.47484389 6.72041035 7.07145796
8.66404273 8.71585717 9.19520984 9.78839754 11.02651810
25.93009555
3 B2u -0.55028774 0.36540066 0.98233791 1.36166189 2.48318622
2.57307690 3.15043400 3.47484389 6.72041035 7.07145796
8.66404273 8.71585717 9.19520984 9.78839754 11.02651810
25.93009555
4 B1g 0.76695860 2.48321536 2.94579513 6.73459128 7.03670511
8.78402004 8.92645538 10.49487082
5 B1u -15.73627727 -0.83196015 0.27862243 0.53868403 0.68573391
1.09457215 1.22131972 1.47951215 2.70562760 3.09623664
3.15754844 3.18855413 3.47584059 4.73253761 5.41883931
6.78884032 7.22389208 7.94943761 8.62033704 9.01754926
9.09707473 9.67302695
6 B2g 0.07854696 0.48660081 1.35320574 1.63411639 2.86697174
3.05859971 3.36446003 4.53112726 7.73907296 8.09432457
8.71200829 8.86230216 9.50209145 11.24286723 15.95524186
26.26808715
7 B3g 0.07854696 0.48660081 1.35320574 1.63411639 2.86697174
3.05859971 3.36446003 4.53112726 7.73907296 8.09432457
8.71200829 8.86230216 9.50209145 11.24286723 15.95524186
26.26808715
8 Au 1.09457215 3.09623664 3.47584059 7.22389208 8.62033704
9.09707473 9.67302695 11.40191493
E(LUMO) : 0.07854696 au (symmetry 7)
- E(HOMO) : -0.55028774 au (symmetry 2)
------------------------------------------
gap : 0.62883470 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.473 0.283
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.898724914387
@ Nuclear repulsion: 20.416666666667
@ Electronic energy: -129.315391581053
@ Final gradient norm: 0.000000723203
Date and time (Linux) : Sat Jan 25 09:22:23 2020
Host name : nazare021.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 25Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7089 -0.0087 0.0030 0.0894 0.0074 0.0000 0.1986
2 N :s 0.0069 0.6354 0.2374 0.0884 0.0157 0.0000 1.1845
3 N :s 0.0009 0.0083 -0.0225 -0.7906 -0.1680 -0.0000 -1.8982
4 N :s -0.0055 -0.0503 0.0383 -0.2138 -0.1132 0.0000 1.3787
5 N :s -0.0031 -0.0995 0.1794 3.1924 0.2832 -0.0000 3.6224
6 N :pz -0.0095 -0.2587 0.6861 -0.1377 0.1834 0.0000 -0.0291
7 N :pz 0.0053 0.0018 -0.0078 0.1335 -0.7194 -0.0000 -0.4451
8 N :pz 0.0050 0.0508 -0.0453 -0.6111 3.3091 -0.0000 2.1233
9 N :pz 0.0023 0.0497 -0.0564 0.1262 -1.7277 0.0000 -0.9046
10 N :dxx -0.0006 0.0003 0.0014 -0.0306 -0.0048 0.0787 -0.0776
11 N :dyy -0.0006 0.0003 0.0014 -0.0306 -0.0048 -0.0787 -0.0776
12 N :dzz -0.0009 0.0038 -0.0023 -0.0276 -0.0019 -0.0000 -0.0267
13 N :dxx 0.0010 -0.0063 0.0014 -0.0465 0.0116 -0.3494 -0.0757
14 N :dyy 0.0010 -0.0063 0.0014 -0.0465 0.0116 0.3494 -0.0757
15 N :dzz 0.0029 0.0110 -0.0172 -0.0799 -0.0761 0.0000 -0.3091
16 N :dxx 0.0003 -0.0006 -0.0099 -0.5857 -0.1475 0.3396 -1.3229
17 N :dyy 0.0003 -0.0006 -0.0099 -0.5857 -0.1475 -0.3396 -1.3229
18 N :dzz 0.0004 0.0108 -0.0206 -0.5953 -0.0405 -0.0000 -0.8264
19 N :fxxz -0.0002 -0.0002 0.0001 0.0048 -0.0203 -0.0016 -0.0090
20 N :fyyz -0.0002 -0.0002 0.0001 0.0048 -0.0203 0.0016 -0.0090
21 N :fzzz -0.0003 -0.0015 0.0011 0.0042 -0.0178 -0.0000 -0.0075
22 N :fxxz -0.0001 -0.0006 -0.0008 0.0598 -0.3489 0.0006 -0.2096
23 N :fyyz -0.0001 -0.0006 -0.0008 0.0598 -0.3489 -0.0006 -0.2096
24 N :fzzz -0.0003 -0.0042 0.0019 0.0665 -0.3666 0.0000 -0.2460
25 N :g500 -0.0001 0.0004 -0.0001 -0.0093 -0.0021 0.0332 -0.0250
26 N :g500 -0.0002 0.0009 -0.0001 -0.0187 -0.0043 0.0000 -0.0500
27 N :g500 -0.0005 0.0004 0.0004 -0.0175 -0.0061 0.0333 -0.0406
28 N :g500 -0.0001 0.0004 -0.0001 -0.0093 -0.0021 -0.0332 -0.0250
29 N :g500 -0.0005 0.0004 0.0004 -0.0175 -0.0061 -0.0333 -0.0406
Orbital 8 9 10 11 12 13
1 N :s -0.1207 -0.0692 -0.0000 0.2590 -0.0000 -0.3193
2 N :s -0.7335 -0.3308 -0.0000 0.6941 -0.0000 -0.6797
3 N :s 0.8391 0.6083 0.0000 -3.8375 0.0000 3.6144
4 N :s -1.6311 -2.6385 -0.0000 5.3615 -0.0000 -6.3379
5 N :s -1.0383 0.3995 0.0000 2.5960 0.0000 -1.6878
6 N :pz -0.4869 0.4234 -0.0000 -0.1222 -0.0000 0.1534
7 N :pz -1.2974 2.3806 -0.0000 -0.5916 -0.0000 -0.6533
8 N :pz 5.9997 -9.3481 0.0000 3.3179 0.0000 3.3572
9 N :pz -1.3212 0.1266 -0.0000 -0.7631 -0.0000 -0.6738
10 N :dxx 0.0133 -0.0161 -0.0786 -0.1380 -0.1744 0.0995
11 N :dyy 0.0133 -0.0161 0.0786 -0.1380 0.1744 0.0995
12 N :dzz 0.0771 0.1163 0.0000 -0.0253 0.0000 0.1882
13 N :dxx 0.1475 0.2352 0.5078 0.0556 1.2062 0.5259
14 N :dyy 0.1475 0.2352 -0.5078 0.0556 -1.2062 0.5259
15 N :dzz -0.1650 -0.4162 -0.0000 -1.1572 -0.0000 -0.3598
16 N :dxx 0.2274 -0.1876 -0.1598 -1.3144 -0.2460 0.7328
17 N :dyy 0.2274 -0.1876 0.1598 -1.3144 0.2460 0.7328
18 N :dzz 1.0540 1.1125 0.0000 -0.5898 0.0000 1.4393
19 N :fxxz -0.0364 0.0532 0.0278 -0.0197 -0.0150 -0.0319
20 N :fyyz -0.0364 0.0532 -0.0278 -0.0197 0.0150 -0.0319
21 N :fzzz -0.0258 0.0710 -0.0000 0.0049 0.0000 -0.0093
22 N :fxxz -0.6044 1.1194 -0.2920 -0.3806 0.1324 -0.4051
23 N :fyyz -0.6044 1.1194 0.2920 -0.3806 -0.1324 -0.4051
24 N :fzzz -0.6847 1.0963 -0.0000 -0.4668 -0.0000 -0.5455
25 N :g500 0.0031 -0.0100 -0.0370 -0.0530 -0.0841 0.0258
26 N :g500 0.0063 -0.0200 -0.0000 -0.1059 -0.0000 0.0516
27 N :g500 0.0188 0.0385 -0.0412 -0.0698 -0.0755 0.0871
28 N :g500 0.0031 -0.0100 0.0370 -0.0530 0.0841 0.0258
29 N :g500 0.0188 0.0385 0.0412 -0.0698 0.0755 0.0871
30 N :g500 0.0288 0.0441 0.0000 0.0134 0.0000 0.0744
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6228 -0.3072 -0.1283 0.7716 0.0000 0.2890 -0.7199
2 N :px -0.0067 0.7886 0.3260 2.2894 -0.0000 0.0428 2.0826
3 N :px -0.0210 -3.4316 -1.4561 -9.3641 0.0000 -0.0202 -9.1497
4 N :px 0.0008 1.1514 0.2415 0.7898 -0.0000 -0.0942 0.8113
5 N :dxz -0.0054 0.0162 -0.1487 0.0188 -0.0000 -0.2660 -0.0351
6 N :dxz -0.0144 -0.0473 0.6272 -0.1036 0.0000 1.8809 0.3219
7 N :dxz -0.0303 0.0351 -0.7457 -0.0264 -0.0000 -0.5397 -0.0931
8 N :fxxx 0.0003 0.0216 0.0068 0.0566 0.0154 -0.0080 0.0765
9 N :fxyy 0.0003 0.0216 0.0068 0.0566 -0.0461 -0.0080 0.0765
10 N :fxzz 0.0018 0.0191 0.0092 0.0539 -0.0000 0.0029 0.0795
11 N :fxxx 0.0009 0.3724 0.1461 1.0579 -0.1421 0.0059 1.3429
12 N :fxyy 0.0009 0.3724 0.1461 1.0579 0.4262 0.0059 1.3429
13 N :fxzz 0.0062 0.3686 0.1361 1.0693 -0.0000 -0.2073 1.2482
14 N :g500 -0.0003 0.0060 -0.0581 0.0103 0.0017 -0.1234 -0.0187
15 N :g500 -0.0003 0.0060 -0.0581 0.0103 -0.0052 -0.1234 -0.0187
16 N :g500 -0.0013 0.0064 -0.0608 0.0081 -0.0000 -0.1350 -0.0172
Orbital 8 9 10 11
1 N :px -0.0789 -0.0000 -0.8465 -3.9712
2 N :px -0.2784 0.0000 0.1298 0.5164
3 N :px 0.7114 0.0000 1.1354 5.2222
4 N :px 0.0314 0.0000 0.1485 0.7971
5 N :dxz -0.1803 -0.0000 -0.5720 0.4285
6 N :dxz 1.3718 0.0000 2.6122 -1.6196
7 N :dxz -0.5343 0.0000 -0.2961 0.1329
8 N :fxxx 0.0055 0.0010 -0.0409 0.1643
9 N :fxyy 0.0055 -0.0030 -0.0409 0.1643
10 N :fxzz -0.0548 -0.0000 0.2238 -0.0060
11 N :fxxx -0.2430 -0.0140 -0.0946 -0.5320
12 N :fxyy -0.2430 0.0420 -0.0946 -0.5320
13 N :fxzz 0.3623 0.0000 -0.1748 -0.4455
14 N :g500 -0.0829 -0.1370 -0.1386 0.1608
15 N :g500 -0.0829 0.4109 -0.1386 0.1608
16 N :g500 -0.0612 -0.0000 -0.4150 0.1678
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6228 -0.3072 -0.1283 0.7716 0.0000 0.2890 -0.7199
2 N :py -0.0067 0.7886 0.3260 2.2894 -0.0000 0.0428 2.0826
3 N :py -0.0210 -3.4316 -1.4561 -9.3641 0.0000 -0.0202 -9.1497
4 N :py 0.0008 1.1514 0.2415 0.7898 -0.0000 -0.0942 0.8113
5 N :dyz -0.0054 0.0162 -0.1487 0.0188 -0.0000 -0.2660 -0.0351
6 N :dyz -0.0144 -0.0473 0.6272 -0.1036 0.0000 1.8809 0.3219
7 N :dyz -0.0303 0.0351 -0.7457 -0.0264 -0.0000 -0.5397 -0.0931
8 N :fxxy 0.0003 0.0216 0.0068 0.0566 -0.0461 -0.0080 0.0765
9 N :fyyy 0.0003 0.0216 0.0068 0.0566 0.0154 -0.0080 0.0765
10 N :fyzz 0.0018 0.0191 0.0092 0.0539 -0.0000 0.0029 0.0795
11 N :fxxy 0.0009 0.3724 0.1461 1.0579 0.4262 0.0059 1.3429
12 N :fyyy 0.0009 0.3724 0.1461 1.0579 -0.1421 0.0059 1.3429
13 N :fyzz 0.0062 0.3686 0.1361 1.0693 -0.0000 -0.2073 1.2482
14 N :g500 -0.0003 0.0060 -0.0581 0.0103 -0.0052 -0.1234 -0.0187
15 N :g500 -0.0003 0.0060 -0.0581 0.0103 0.0017 -0.1234 -0.0187
16 N :g500 -0.0013 0.0064 -0.0608 0.0081 0.0000 -0.1350 -0.0172
Orbital 8 9 10 11
1 N :py -0.0789 0.0000 -0.8465 -3.9712
2 N :py -0.2784 -0.0000 0.1298 0.5164
3 N :py 0.7114 -0.0000 1.1354 5.2222
4 N :py 0.0314 -0.0000 0.1485 0.7971
5 N :dyz -0.1803 -0.0000 -0.5720 0.4285
6 N :dyz 1.3718 0.0000 2.6122 -1.6196
7 N :dyz -0.5343 0.0000 -0.2961 0.1329
8 N :fxxy 0.0055 -0.0030 -0.0409 0.1643
9 N :fyyy 0.0055 0.0010 -0.0409 0.1643
10 N :fyzz -0.0548 0.0000 0.2238 -0.0060
11 N :fxxy -0.2430 0.0420 -0.0946 -0.5320
12 N :fyyy -0.2430 -0.0140 -0.0946 -0.5320
13 N :fyzz 0.3623 0.0000 -0.1748 -0.4455
14 N :g500 -0.0829 0.4109 -0.1386 0.1608
15 N :g500 -0.0829 -0.1370 -0.1386 0.1608
16 N :g500 -0.0612 -0.0000 -0.4150 0.1678
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1575 0.1571 -0.3487 -0.0709 0.0000 1.9833 1.5290
2 N :dxy -0.6988 -1.0157 2.4123 0.1165 -0.0000 -7.4784 -5.6261
3 N :dxy 0.6792 0.3197 -0.4921 0.0246 0.0000 0.5804 0.4137
4 N :fxyz -0.0033 -0.0557 -0.0300 -0.1430 -0.0000 -0.5188 0.6419
5 N :fxyz 0.0012 0.5840 0.2647 0.1312 0.0000 0.1840 -0.2908
6 N :g500 0.0664 0.0740 -0.1682 -0.0884 0.2025 0.7655 0.5486
7 N :g500 0.0664 0.0740 -0.1682 -0.0884 -0.2025 0.7655 0.5486
8 N :g500 0.0666 0.0825 -0.1510 0.3885 0.0000 0.7351 0.6535
Orbital 8
1 N :dxy -2.2414
2 N :dxy 13.7023
3 N :dxy -0.7159
4 N :fxyz -0.0234
5 N :fxyz 0.0420
6 N :g500 -1.5244
7 N :g500 -1.5244
8 N :g500 -1.5184
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7089 -0.0026 0.0366 -0.0976 0.0207 0.0000 -0.1564
2 N :s 0.0060 0.6636 -0.1318 -0.4073 -0.3422 -0.0000 -0.7874
3 N :s 0.0013 0.0084 -0.0007 1.0802 -0.8283 0.0000 0.6390
4 N :s -0.0040 0.0245 -1.4495 1.8645 0.4565 -0.0000 4.5866
5 N :s -0.0040 0.0079 -4.2589 -14.7340 13.2523 -0.0000 -0.3091
6 N :pz -0.0091 0.2803 0.0520 0.3827 0.6460 0.0000 -0.7467
7 N :pz 0.0058 -0.0009 -0.2040 0.1539 0.1621 -0.0000 0.8458
8 N :pz 0.0018 -0.0416 1.9035 -0.4686 -2.0501 0.0000 -6.7750
9 N :pz 0.0024 -0.0235 3.1226 4.0385 -4.9801 -0.0000 -1.4947
10 N :dxx -0.0006 0.0022 -0.0082 0.0329 -0.0227 -0.0808 0.0363
11 N :dyy -0.0006 0.0022 -0.0082 0.0329 -0.0227 0.0808 0.0363
12 N :dzz -0.0009 0.0016 -0.0283 0.0354 0.0155 0.0000 0.0952
13 N :dxx 0.0010 -0.0007 -0.0170 0.0679 -0.0441 0.3643 0.0827
14 N :dyy 0.0010 -0.0007 -0.0170 0.0679 -0.0441 -0.3643 0.0827
15 N :dzz 0.0031 -0.0075 0.0823 0.0848 -0.1322 0.0000 -0.1661
16 N :dxx 0.0005 0.0053 -0.0218 1.1204 -0.8439 -0.5135 0.7024
17 N :dyy 0.0005 0.0053 -0.0218 1.1204 -0.8439 0.5135 0.7024
18 N :dzz 0.0008 0.0034 -0.7848 1.0457 0.3420 -0.0000 2.8290
19 N :fxxz -0.0002 0.0003 -0.0019 0.0030 0.0012 -0.0024 0.0146
20 N :fyyz -0.0002 0.0003 -0.0019 0.0030 0.0012 0.0024 0.0146
22 N :fxxz 0.0001 0.0026 -0.0985 0.0475 0.1001 0.0089 0.3818
23 N :fyyz 0.0001 0.0026 -0.0985 0.0475 0.1001 -0.0089 0.3818
24 N :fzzz 0.0000 0.0023 -0.0047 0.0615 -0.0361 -0.0000 0.1334
25 N :g500 -0.0001 0.0004 0.0007 0.0114 -0.0102 -0.0326 0.0046
26 N :g500 -0.0002 0.0008 0.0014 0.0228 -0.0205 -0.0000 0.0092
27 N :g500 -0.0004 0.0010 -0.0107 0.0206 -0.0028 -0.0347 0.0403
28 N :g500 -0.0001 0.0004 0.0007 0.0114 -0.0102 0.0326 0.0046
29 N :g500 -0.0004 0.0010 -0.0107 0.0206 -0.0028 0.0347 0.0403
30 N :g500 -0.0003 0.0007 -0.0208 0.0109 0.0175 -0.0000 0.0647
Orbital 8 9 10 11 12
1 N :s -0.1866 -0.0891 0.0000 0.2870 -0.2854
2 N :s -1.2019 -0.3625 0.0000 0.6601 -0.6537
3 N :s 2.8829 -1.8069 0.0000 -5.3049 4.0492
4 N :s -3.6218 12.4642 -0.0000 5.3166 -8.7751
5 N :s -18.7815 8.3336 -0.0000 11.5548 -5.7269
6 N :pz 0.3075 0.7659 -0.0000 -0.1131 0.0103
7 N :pz -0.2743 3.4971 -0.0000 -2.8280 -2.8985
8 N :pz 4.0327 -22.2886 0.0000 10.0938 13.1344
9 N :pz 5.3219 -3.7782 0.0000 -2.4920 1.1467
10 N :dxx 0.0747 -0.0015 -0.1460 -0.1319 0.1131
11 N :dyy 0.0747 -0.0015 0.1460 -0.1319 0.1131
12 N :dzz 0.0209 0.1427 -0.0000 -0.1285 0.1146
13 N :dxx 0.1767 -0.0263 1.1172 -0.3362 0.3357
14 N :dyy 0.1767 -0.0263 -1.1172 -0.3362 0.3357
15 N :dzz 0.3478 -0.7465 0.0000 -0.4171 0.3265
16 N :dxx 2.2734 -0.4202 -0.4206 -2.4515 0.9704
17 N :dyy 2.2734 -0.4202 0.4206 -2.4515 0.9704
18 N :dzz 0.0855 3.9954 -0.0000 -2.3123 -0.3205
19 N :fxxz -0.0039 0.0664 -0.0104 -0.0694 -0.0810
20 N :fyyz -0.0039 0.0664 0.0104 -0.0694 -0.0810
21 N :fzzz -0.0070 0.0327 -0.0000 -0.0277 -0.0420
22 N :fxxz -0.1817 1.4788 0.1096 -0.8488 -0.9720
23 N :fyyz -0.1817 1.4788 -0.1096 -0.8488 -0.9720
24 N :fzzz 0.0330 0.7915 -0.0000 -1.2615 -1.2868
25 N :g500 0.0311 -0.0220 -0.0673 -0.0515 0.0364
26 N :g500 0.0622 -0.0439 -0.0000 -0.1030 0.0729
27 N :g500 0.0314 0.0418 -0.0778 -0.0809 0.0814
28 N :g500 0.0311 -0.0220 0.0673 -0.0515 0.0364
29 N :g500 0.0314 0.0418 0.0778 -0.0809 0.0814
30 N :g500 -0.0140 0.1462 -0.0000 -0.0491 0.0281
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6514 0.4569 0.5456 -0.5109 -0.0000 -0.3883 0.6013
2 N :px 0.0932 -0.9077 0.8853 -3.0875 -0.0000 0.8216 -2.9610
3 N :px -0.4243 3.8967 -3.3227 12.8614 -0.0000 -2.9984 13.1245
4 N :px 0.4733 -2.1960 1.5615 -0.7010 0.0000 1.2585 -0.6780
5 N :dxz 0.0004 0.0178 -0.1071 -0.0705 -0.0000 -0.1328 -0.0716
6 N :dxz 0.0209 -0.0867 0.4877 0.3692 0.0000 1.1824 0.6654
7 N :dxz -0.0011 0.1796 -1.8521 -1.7068 0.0000 -1.9257 -1.6919
8 N :fxxx 0.0031 -0.0231 0.0261 -0.0654 0.0159 0.0425 -0.0815
9 N :fxyy 0.0031 -0.0231 0.0261 -0.0654 -0.0478 0.0425 -0.0815
10 N :fxzz 0.0017 -0.0214 0.0068 -0.0784 0.0000 -0.0019 -0.1189
11 N :fxxx 0.0476 -0.4097 0.4051 -1.3563 -0.1640 0.5019 -1.7090
12 N :fxyy 0.0476 -0.4097 0.4051 -1.3563 0.4920 0.5019 -1.7090
13 N :fxzz 0.0490 -0.4494 0.6201 -1.2378 0.0000 1.2427 -1.0837
14 N :g500 -0.0008 0.0072 -0.0382 -0.0234 -0.0017 -0.0602 -0.0291
15 N :g500 -0.0008 0.0072 -0.0382 -0.0234 0.0050 -0.0602 -0.0291
16 N :g500 -0.0012 0.0107 -0.0615 -0.0429 -0.0000 -0.1232 -0.0674
Orbital 8 9 10
1 N :px -0.1113 -0.0000 -1.7068
2 N :px -0.3632 -0.0000 0.4420
3 N :px 2.4598 0.0000 0.5939
4 N :px 0.3849 -0.0000 -0.1487
5 N :dxz -0.1277 -0.0000 0.8344
6 N :dxz -0.3273 0.0000 -2.7747
7 N :dxz -1.6109 -0.0000 1.5018
8 N :fxxx 0.0097 0.0166 0.0123
9 N :fxyy 0.0097 -0.0498 0.0123
10 N :fxzz -0.0652 0.0000 0.2080
11 N :fxxx -0.2481 0.0111 -0.0411
12 N :fxyy -0.2481 -0.0332 -0.0411
13 N :fxzz 0.9565 -0.0000 -0.8356
14 N :g500 -0.0745 -0.1533 0.1589
15 N :g500 -0.0745 0.4600 0.1589
16 N :g500 -0.0799 -0.0000 0.5870
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6514 0.4569 0.5456 -0.5109 -0.0000 -0.3883 0.6013
2 N :py 0.0932 -0.9077 0.8853 -3.0875 0.0000 0.8216 -2.9610
3 N :py -0.4243 3.8967 -3.3227 12.8614 -0.0000 -2.9984 13.1245
4 N :py 0.4733 -2.1960 1.5615 -0.7010 0.0000 1.2585 -0.6780
5 N :dyz 0.0004 0.0178 -0.1071 -0.0705 -0.0000 -0.1328 -0.0716
6 N :dyz 0.0209 -0.0867 0.4877 0.3692 0.0000 1.1824 0.6654
7 N :dyz -0.0011 0.1796 -1.8521 -1.7068 0.0000 -1.9257 -1.6919
8 N :fxxy 0.0031 -0.0231 0.0261 -0.0654 -0.0478 0.0425 -0.0815
9 N :fyyy 0.0031 -0.0231 0.0261 -0.0654 0.0159 0.0425 -0.0815
10 N :fyzz 0.0017 -0.0214 0.0068 -0.0784 0.0000 -0.0019 -0.1189
11 N :fxxy 0.0476 -0.4097 0.4051 -1.3563 0.4920 0.5019 -1.7090
12 N :fyyy 0.0476 -0.4097 0.4051 -1.3563 -0.1640 0.5019 -1.7090
13 N :fyzz 0.0490 -0.4494 0.6201 -1.2378 0.0000 1.2427 -1.0837
14 N :g500 -0.0008 0.0072 -0.0382 -0.0234 0.0050 -0.0602 -0.0291
15 N :g500 -0.0008 0.0072 -0.0382 -0.0234 -0.0017 -0.0602 -0.0291
16 N :g500 -0.0012 0.0107 -0.0615 -0.0429 -0.0000 -0.1232 -0.0674
Orbital 8 9 10
1 N :py -0.1113 -0.0000 -1.7068
2 N :py -0.3632 -0.0000 0.4420
3 N :py 2.4598 0.0000 0.5939
4 N :py 0.3849 -0.0000 -0.1487
5 N :dyz -0.1277 0.0000 0.8344
6 N :dyz -0.3273 -0.0000 -2.7747
7 N :dyz -1.6109 -0.0000 1.5018
8 N :fxxy 0.0097 -0.0498 0.0123
9 N :fyyy 0.0097 0.0166 0.0123
10 N :fyzz -0.0652 0.0000 0.2080
11 N :fxxy -0.2481 -0.0332 -0.0411
12 N :fyyy -0.2481 0.0111 -0.0411
13 N :fyzz 0.9565 -0.0000 -0.8356
14 N :g500 -0.0745 0.4600 0.1589
15 N :g500 -0.0745 -0.1533 0.1589
16 N :g500 -0.0799 0.0000 0.5870
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1615 -0.2920 0.0269 0.0000 -1.1164 0.3374 -1.1335
2 N :dxy -0.7286 2.2345 -0.2967 -0.0000 3.7981 -1.2026 2.2313
3 N :dxy 1.0270 -0.8412 -0.3572 0.0000 -0.5405 0.3606 -0.2583
4 N :fxyz 0.0048 -0.0208 -0.0904 -0.0000 0.1510 0.8522 0.0530
5 N :fxyz -0.0179 0.2193 1.0919 0.0000 0.2667 -0.6751 -0.3371
6 N :g500 0.0651 -0.1346 0.0125 0.2058 -0.3021 0.1011 -0.2117
7 N :g500 0.0651 -0.1346 0.0125 -0.2058 -0.3021 0.1011 -0.2117
8 N :g500 0.0695 -0.1556 0.0170 0.0000 -0.8581 0.2451 0.1740
Orbital 8
1 N :dxy -3.3442
2 N :dxy 17.7692
3 N :dxy -1.2133
4 N :fxyz 0.0233
5 N :fxyz -0.1805
6 N :g500 -1.9296
7 N :g500 -1.9296
8 N :g500 -1.7849
Total CPU time used in SIRIUS : 0.51 seconds
Total wall time used in SIRIUS : 0.30 seconds
Date and time (Linux) : Sat Jan 25 09:22:23 2020
Host name : nazare021.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.4268561875540797
Iter. 1: Coupled cluster CC2 energy : -109.4260508223773058
Iter. 2: Coupled cluster CC2 energy : -109.4392698317174819
Iter. 3: Coupled cluster CC2 energy : -109.4422618215599812
Iter. 4: Coupled cluster CC2 energy : -109.4421585683533493
Iter. 5: Coupled cluster CC2 energy : -109.4421578380796376
Iter. 6: Coupled cluster CC2 energy : -109.4421637174820319
Iter. 7: Coupled cluster CC2 energy : -109.4421643866863150
Iter. 8: Coupled cluster CC2 energy : -109.4421644303378542
Iter. 9: Coupled cluster CC2 energy : -109.4421643028072566
Iter. 10: Coupled cluster CC2 energy : -109.4421643074784072
CC2 energy converged to within 0.10D-07 is -109.442164307478
Final 2-norm of the CC vector function: 6.63939207D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8987249144
Total MP2 energy: -109.4268561876
Total CC2 energy: -109.4421643075
+--------------------------------------------+
! 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: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5595001364 15.2247731760
2 0.6665837606 18.1386668169
3 0.6679412479 18.1756059275
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.882664171120609
@@ 1 2 -108.775580546911186
@@ 1 3 -108.774223059532460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6420 %
Double Excitation Contribution : 6.3580 %
||T1||/||T2|| : 3.8377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.953699 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.111966 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.111966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.193538
Printed all double excitations greater than 0.050430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3109 %
Double Excitation Contribution : 3.6891 %
||T1||/||T2|| : 5.1095
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 | 82 | | -0.690123 |
| 3 3 | 1 1 | 97 | | 0.690123 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.039942 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.039942 |
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.040958 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.062995 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.040958 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.062995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196276
Printed all double excitations greater than 0.038414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9384 %
Double Excitation Contribution : 5.0616 %
||T1||/||T2|| : 4.3309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.751986 |
| 2 2 | 1 1 | 82 | | 0.422315 |
| 3 3 | 1 1 | 97 | | 0.422315 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.082194 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.082194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194873
Printed all double excitations greater than 0.044996
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5302409243 14.4285895163
2 0.6456081377 17.5678910827
3 0.6610352346 17.9876837449
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.911923383131025
@@ 1 2 -108.796556169826616
@@ 1 3 -108.781129072883090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9047 %
Double Excitation Contribution (+/-): 0.7529 % / 1.3424 %
||T1||/||T2|| : 6.8357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.968191 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.040698 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.040698 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.053687 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.053687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8441 %
Double Excitation Contribution (+/-): 0.5416 % / 0.6143 %
||T1||/||T2|| : 9.2472
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 | 82 | | 0.654183 |
| 3 3 | 1 1 | 97 | | 0.654183 |
| 5 5 | 1 2 | 140 | | 0.248623 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026225 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.027514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021503
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8496 %
Double Excitation Contribution (+/-): 0.2458 % / 0.9046 %
||T1||/||T2|| : 9.2697
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 | 82 | | 0.698584 |
| 3 3 | 1 1 | 97 | | -0.698584 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.032369 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.033880 |
| 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | 0.025995 |
| 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | 0.025995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.021451
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4802044951 13.0670290154
2 0.5928426082 16.1320679870
3 0.6298075555 17.1379353713
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.961959812383725
@@ 2 2 -108.849321699305207
@@ 2 3 -108.812356751968991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1328 %
Double Excitation Contribution : 10.8672 %
||T1||/||T2|| : 2.8639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.923863 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.084546 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.185740 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.149871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.188820
Printed all double excitations greater than 0.065931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5481 %
Double Excitation Contribution : 3.4519 %
||T1||/||T2|| : 5.2886
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 | 46 | | 0.970194 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.069938 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050552 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.041519 |
| 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.037265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9733 %
Double Excitation Contribution : 6.0267 %
||T1||/||T2|| : 3.9488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.952544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.051263 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.052707 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.104159 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.103151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.193880
Printed all double excitations greater than 0.049099
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3958208592 10.7708334792
2 0.5736167761 15.6089064844
3 0.6258518482 17.0302951004
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.046343448233259
@@ 2 2 -108.868547531355389
@@ 2 3 -108.816312459260800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7421 %
Double Excitation Contribution (+/-): 0.5798 % / 1.6781 %
||T1||/||T2|| : 6.5794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.967134 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.050293 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.049881 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.066501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9190 %
Double Excitation Contribution (+/-): 0.3481 % / 0.7329 %
||T1||/||T2|| : 9.5661
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 | 46 | | 0.946881 |
| 2 1 | 1 3 | 31 | | 0.240764 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024011 |
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.020890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7554 %
Double Excitation Contribution (+/-): 0.6955 % / 1.5491 %
||T1||/||T2|| : 6.5993
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 | 46 | | 0.240071 |
| 2 1 | 1 3 | 31 | | -0.950009 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.036719 |
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.039343 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.050589 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.051451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.029964
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4802044951 13.0670290154
2 0.5928426082 16.1320679870
3 0.6298075555 17.1379353713
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.961959812383725
@@ 3 2 -108.849321699305193
@@ 3 3 -108.812356751969176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1328 %
Double Excitation Contribution : 10.8672 %
||T1||/||T2|| : 2.8639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.923863 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.149871 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.185740 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.084546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.188820
Printed all double excitations greater than 0.065931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5481 %
Double Excitation Contribution : 3.4519 %
||T1||/||T2|| : 5.2886
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 | 54 | | 0.970194 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050552 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.069938 |
| 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.037265 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.041519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9733 %
Double Excitation Contribution : 6.0267 %
||T1||/||T2|| : 3.9488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.952544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.051263 |
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.052707 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.103151 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.104159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.193880
Printed all double excitations greater than 0.049099
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3958208592 10.7708334792
2 0.5736167761 15.6089064844
3 0.6258518482 17.0302951004
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.046343448233259
@@ 3 2 -108.868547531355389
@@ 3 3 -108.816312459260971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7421 %
Double Excitation Contribution (+/-): 0.5798 % / 1.6781 %
||T1||/||T2|| : 6.5794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.967134 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.066501 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.050293 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.049881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9190 %
Double Excitation Contribution (+/-): 0.3481 % / 0.7329 %
||T1||/||T2|| : 9.5661
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 | 54 | | 0.946881 |
| 3 1 | 1 3 | 31 | | 0.240764 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024011 |
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.020890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.020794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7554 %
Double Excitation Contribution (+/-): 0.6955 % / 1.5491 %
||T1||/||T2|| : 6.5993
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 | 54 | | 0.240071 |
| 3 1 | 1 3 | 31 | | -0.950009 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.036719 |
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.039343 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.051451 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.050589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.029964
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
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 0.6665836756 18.1386645050
2 0.6721868078 18.2911334891
3 0.9616648885 26.1682327613
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.775580631873993
@@ 4 2 -108.769977499634734
@@ 4 3 -108.480499419011167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6047 %
Double Excitation Contribution : 4.3953 %
||T1||/||T2|| : 4.6639
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 | 40 | | 0.687587 |
| 3 2 | 1 1 | 25 | | 0.687589 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.044370 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.046192 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.044371 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.046192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195555
Printed all double excitations greater than 0.041930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9681 %
Double Excitation Contribution : 4.0319 %
||T1||/||T2|| : 4.8788
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 | 40 | | 0.688959 |
| 3 2 | 1 1 | 25 | | -0.688952 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.042087 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.042085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195927
Printed all double excitations greater than 0.040159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9560 %
Double Excitation Contribution : 6.0440 %
||T1||/||T2|| : 3.9428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.967897 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.068293 |
| 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | -0.053004 |
| 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | -0.053004 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.100354 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.100354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.193862
Printed all double excitations greater than 0.049169
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
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 0.6610364651 17.9877172285
2 0.6723818661 18.2964412937
3 0.9588516672 26.0916811157
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.781127842382773
@@ 4 2 -108.769782441399684
@@ 4 3 -108.483312640308739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8497 %
Double Excitation Contribution (+/-): 0.2458 % / 0.9045 %
||T1||/||T2|| : 9.2701
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 | 40 | | 0.698568 |
| 3 2 | 1 1 | 25 | | 0.698600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.004461 |
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.004460 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006095 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004917 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006791 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004435 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011300 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.007489 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004916 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006790 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006094 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004859 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.008620 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.009741 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.008620 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004859 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.005769 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.010984 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004434 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011299 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.007489 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.005769 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010985 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.006908 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.010370 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009364 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010052 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.006453 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.007563 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.007617 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.010842 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.006963 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016461 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007466 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.005369 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005025 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.004814 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006236 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015911 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009867 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.007907 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015911 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.007906 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.007618 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.010842 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.006963 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.005369 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005024 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.004814 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006235 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016461 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007465 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.006908 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.010369 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009364 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010052 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.006452 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.007562 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.009865 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006866 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008549 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.004350 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006867 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008549 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004350 |
| 8 5 1 1 | 7 2 1 3 | 7 58 | (-) 41341 | 0.004628 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.018707 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.012109 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.007744 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.017606 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004778 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005938 |
| 7 5 2 1 | 10 2 1 3 | 34 58 | (-) 41368 | -0.005084 |
| 7 5 2 1 | 11 2 1 3 | 35 58 | (+) 41369 | 0.005981 |
| 7 5 2 1 | 11 2 1 3 | 35 58 | (-) 41369 | -0.004847 |
| 7 5 2 1 | 13 2 1 3 | 37 58 | (-) 41371 | 0.004690 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.021138 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005252 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005221 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.005145 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.015175 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | (-) 41396 | -0.005494 |
| 4 5 5 1 | 4 4 1 3 | 60 60 | (+) 41538 | 0.004990 |
| 4 5 5 1 | 4 4 1 3 | 60 60 | (-) 41538 | -0.004652 |
| 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.006839 |
| 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.007021 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006224 |
| 4 5 5 1 | 3 9 2 3 | 67 65 | (-) 41905 | 0.004706 |
| 8 6 1 2 | 2 12 3 1 | 18 96 | (-) 44088 | -0.005084 |
| 8 6 1 2 | 3 12 3 1 | 19 96 | (+) 44089 | 0.005981 |
| 8 6 1 2 | 3 12 3 1 | 19 96 | (-) 44089 | -0.004847 |
| 8 6 1 2 | 5 12 3 1 | 21 96 | (-) 44091 | 0.004690 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.017604 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004778 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005221 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.018702 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.007744 |
| 6 6 3 2 | 4 14 1 1 | 44 98 | (+) 44258 | 0.004990 |
| 6 6 3 2 | 4 14 1 1 | 44 98 | (-) 44258 | -0.004652 |
| 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | 0.006839 |
| 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | -0.007020 |
| 4 6 5 2 | 7 11 1 1 | 63 95 | (-) 44061 | 0.004627 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.015174 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | (-) 44132 | -0.005494 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.012106 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.021134 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005252 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006223 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.005145 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005937 |
| 4 7 5 3 | 3 3 2 1 | 67 103 | (-) 44641 | 0.004705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198846
Printed all double excitations greater than 0.004290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6963 %
Double Excitation Contribution (+/-): 0.2564 % / 1.0474 %
||T1||/||T2|| : 8.7007
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 | 40 | | 0.698728 |
| 3 2 | 1 1 | 25 | | -0.698702 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.023613 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.023612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198692
Printed all double excitations greater than 0.022836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0469 %
Double Excitation Contribution (+/-): 0.6216 % / 1.3315 %
||T1||/||T2|| : 7.0852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.987197 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.038858 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.038858 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.050418 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.050418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.027951
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3134305047 8.5288778861
2 0.4784521455 13.0193451564
3 0.5680998764 15.4587840064
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.128733802791871
@@ 5 2 -108.963712162010609
@@ 5 3 -108.874064431077002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4576 %
Double Excitation Contribution : 2.5424 %
||T1||/||T2|| : 6.1913
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 | 85 | | 0.687734 |
| 7 3 | 1 1 | 101 | | -0.687734 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.034741 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.034741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9080 %
Double Excitation Contribution : 3.0920 %
||T1||/||T2|| : 5.5983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 58 | | -0.218629 |
| 5 1 | 3 3 | 59 | | -0.261919 |
| 6 2 | 1 1 | 85 | | 0.624090 |
| 7 3 | 1 1 | 101 | | 0.624090 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.035600 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.035600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8149 %
Double Excitation Contribution : 6.1851 %
||T1||/||T2|| : 3.8946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.943665 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.055203 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.051023 |
| 1 1 5 1 | 20 4 1 3 | 136 58 | 9826 | 0.054797 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105054 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.193716
Printed all double excitations greater than 0.049740
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2097567425 5.7077713096
2 0.2515591346 6.8452722644
3 0.5437648049 14.7965930252
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.232407565020665
@@ 5 2 -109.190605172832946
@@ 5 3 -108.898399502606622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4390 %
Double Excitation Contribution (+/-): 0.1857 % / 0.3753 %
||T1||/||T2|| : 13.3137
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 | 85 | | 0.685038 |
| 7 3 | 1 1 | 101 | | 0.685038 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003425 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003388 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003139 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003582 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003107 |
| 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | 0.003457 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004407 |
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003565 |
| 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | -0.003018 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003342 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003139 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003582 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003107 |
| 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | 0.003457 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004407 |
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003565 |
| 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | -0.003018 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003342 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003425 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003388 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.005153 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007513 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009849 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.005324 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006870 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003476 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011827 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.003761 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003476 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003761 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003792 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003186 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006060 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009849 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.010195 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.005324 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006336 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006870 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005324 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011827 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.005153 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007513 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007130 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005710 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003369 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003285 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002999 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003285 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002999 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003734 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008183 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003201 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004701 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008183 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003201 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004701 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004460 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003040 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003895 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004127 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004460 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003040 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005489 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004394 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005287 |
| 6 1 1 2 | 15 5 3 1 | 47 50 | (+) 34023 | 0.003182 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003470 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003073 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.003685 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003355 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.006832 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008118 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006007 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006562 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003251 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003930 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003733 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008118 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006007 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003135 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003734 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008183 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003201 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004701 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008183 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003201 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004701 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003895 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004127 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004460 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003040 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004460 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003040 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008118 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006007 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004394 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005287 |
| 7 1 1 3 | 15 5 2 1 | 31 58 | (+) 47687 | 0.003182 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003470 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006562 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003251 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003930 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003733 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.005489 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003073 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.003685 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003355 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006832 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008118 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006007 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003135 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006060 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.010195 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006336 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005324 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007130 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005710 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003792 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003369 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.002996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4037 %
Double Excitation Contribution (+/-): 0.1443 % / 0.4520 %
||T1||/||T2|| : 12.9114
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 | 85 | | -0.688802 |
| 7 3 | 1 1 | 101 | | 0.688802 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003319 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003378 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003782 |
| 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | -0.003350 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004680 |
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | 0.003529 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003369 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003782 |
| 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | 0.003350 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004680 |
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003529 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003369 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003319 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003378 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.005367 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007629 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006565 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012096 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006987 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006197 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003263 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.008492 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006619 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003361 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004426 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003944 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003425 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003921 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012157 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003557 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003263 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003361 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003557 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004426 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003425 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003921 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.009159 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.006565 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006612 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012096 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007083 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006987 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006197 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012157 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.005367 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007629 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.008492 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006619 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003944 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003782 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008130 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003289 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004690 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003493 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004057 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004128 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004118 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006193 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004598 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005492 |
| 6 1 1 2 | 15 5 3 1 | 47 50 | (+) 34023 | -0.003189 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003510 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.003329 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004093 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003635 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003629 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007460 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003155 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007811 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005883 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003222 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003114 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003782 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003493 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008130 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003289 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004690 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004057 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004128 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004118 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003222 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004598 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.003329 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005492 |
| 7 1 1 3 | 15 5 2 1 | 31 58 | (+) 47687 | 0.003189 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003510 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003635 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003155 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006193 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004093 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003629 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.007460 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.007811 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005883 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003114 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004425 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.003954 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004060 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004150 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004046 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003170 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004425 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.003954 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.009159 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.006612 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007083 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004060 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004150 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004046 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.003089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9323 %
Double Excitation Contribution (+/-): 0.7257 % / 1.3420 %
||T1||/||T2|| : 6.8821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.949340 |
| 5 1 | 3 3 | 59 | | 0.235047 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.052132 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.052132 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.039130 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.039130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028759
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2770535070 7.5390094261
2 0.6175219718 16.8036276328
3 0.7406492603 20.1540915877
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.165110800463736
@@ 6 2 -108.824642335676899
@@ 6 3 -108.701515047146131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5893 %
Double Excitation Contribution : 5.4107 %
||T1||/||T2|| : 4.1811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.956038 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.048198 |
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056252 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098497 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.120336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194514
Printed all double excitations greater than 0.046522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4246 %
Double Excitation Contribution : 3.5754 %
||T1||/||T2|| : 5.1932
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 | 49 | | 0.954310 |
| 5 2 | 3 1 | 51 | | 0.208579 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.039394 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.044786 |
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | 0.038660 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.051496 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046478 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.049647 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.042858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2715 %
Double Excitation Contribution : 7.7285 %
||T1||/||T2|| : 3.4553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 3 | 34 | | -0.928021 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | -0.072614 |
| 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | -0.108133 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | -0.082501 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.107129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.192116
Printed all double excitations greater than 0.055600
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2372619279 6.4562254775
2 0.5951515612 16.1948977956
3 0.7316060178 19.9080124408
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.204902379613301
@@ 6 2 -108.847012746255089
@@ 6 3 -108.710558289672946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5801 %
Double Excitation Contribution (+/-): 0.4343 % / 0.9857 %
||T1||/||T2|| : 8.3323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.974005 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048115 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.036921 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.036786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9951 %
Double Excitation Contribution (+/-): 0.2858 % / 0.7191 %
||T1||/||T2|| : 9.9253
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 | 49 | | 0.921324 |
| 5 2 | 3 1 | 51 | | 0.321030 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.024354 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.020851 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.020190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8952 %
Double Excitation Contribution (+/-): 0.6963 % / 1.4085 %
||T1||/||T2|| : 6.8199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 50 | | -0.373316 |
| 5 2 | 3 1 | 51 | | -0.259285 |
| 6 1 | 2 3 | 34 | | -0.832303 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 22 22 3 1 | 78 67 | (-) 11298 | -0.043511 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | (+) 9506 | -0.040506 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | -0.044997 |
| 8 1 1 3 | 1 13 2 1 | 9 66 | (+) 50747 | 0.033834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029016
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2770535070 7.5390094261
2 0.6175219718 16.8036276328
3 0.7406492603 20.1540915877
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.165110800463751
@@ 7 2 -108.824642335676884
@@ 7 3 -108.701515047146117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5893 %
Double Excitation Contribution : 5.4107 %
||T1||/||T2|| : 4.1811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.956038 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.048198 |
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056252 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.120336 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194514
Printed all double excitations greater than 0.046522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4246 %
Double Excitation Contribution : 3.5754 %
||T1||/||T2|| : 5.1932
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 | 57 | | 0.954310 |
| 5 3 | 3 1 | 59 | | 0.208579 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.044786 |
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | 0.038660 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.039394 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.049647 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.042858 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046478 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.051496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196392
Printed all double excitations greater than 0.037817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2715 %
Double Excitation Contribution : 7.7285 %
||T1||/||T2|| : 3.4553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 3 | 34 | | -0.928021 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | -0.082501 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.107129 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | -0.072614 |
| 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | -0.108133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.192116
Printed all double excitations greater than 0.055600
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2372619279 6.4562254775
2 0.5951515612 16.1948977956
3 0.7316060178 19.9080124408
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.204902379613301
@@ 7 2 -108.847012746255089
@@ 7 3 -108.710558289672932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5801 %
Double Excitation Contribution (+/-): 0.4343 % / 0.9857 %
||T1||/||T2|| : 8.3323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.974005 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.036921 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.036786 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9951 %
Double Excitation Contribution (+/-): 0.2858 % / 0.7191 %
||T1||/||T2|| : 9.9253
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 | 57 | | 0.921324 |
| 5 3 | 3 1 | 59 | | 0.321030 |
+-----------------------------------------------------------------------------+
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.020190 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.020851 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.024354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8952 %
Double Excitation Contribution (+/-): 0.6963 % / 1.4085 %
||T1||/||T2|| : 6.8199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 58 | | -0.373316 |
| 5 3 | 3 1 | 59 | | -0.259285 |
| 7 1 | 2 3 | 34 | | -0.832303 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 22 14 3 1 | 78 67 | (+) 11298 | -0.040506 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | -0.044997 |
| 1 1 5 3 | 13 3 2 1 | 156 56 | (+) 9506 | -0.033834 |
| 1 1 5 3 | 13 3 2 1 | 156 56 | (-) 9506 | -0.043511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029016
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2897095178 7.8833969993
2 0.3134305272 8.5288784975
3 0.7923387233 21.5606334242
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.152454789636948
@@ 8 2 -109.128733780324183
@@ 8 3 -108.649825584174749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8560 %
Double Excitation Contribution : 2.1440 %
||T1||/||T2|| : 6.7559
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 | 41 | | -0.686857 |
| 7 2 | 1 1 | 25 | | 0.686858 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | -0.006627 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | 0.006715 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | 0.006627 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | -0.006715 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | 0.006140 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.007746 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.006137 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | -0.006140 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.007746 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.006137 |
| 5 3 1 2 | 5 1 1 1 | 5 25 | 4085 | 0.006566 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.009607 |
| 5 3 1 2 | 7 1 1 1 | 7 25 | 4087 | -0.006987 |
| 5 3 1 2 | 20 1 1 1 | 20 25 | 4100 | -0.006566 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.009606 |
| 5 3 1 2 | 22 1 1 1 | 22 25 | 4102 | 0.006987 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.009826 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008147 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008972 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.006459 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008185 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008029 |
| 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | -0.006139 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006726 |
| 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | 0.006139 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006726 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020339 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.017351 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.014735 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008206 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.009030 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016371 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021799 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.015156 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008206 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009865 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008248 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006382 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008031 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016371 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021799 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.015156 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008206 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009865 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020340 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.017351 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.014735 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008206 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.009030 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008246 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006381 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008971 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.006459 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008185 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.009827 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008147 |
| 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | -0.005877 |
| 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | 0.005878 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007756 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017309 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.006706 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009691 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017309 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.006706 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.009691 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008490 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.008560 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009256 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.006132 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009257 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.006132 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006841 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006841 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007255 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.007255 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.016960 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016959 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012190 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012190 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006425 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007756 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017309 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.006706 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.009692 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017309 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.006706 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009692 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009256 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.006132 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008488 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.008560 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009256 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.006132 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016960 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006842 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.007255 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006842 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007255 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012190 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.016960 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012190 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006426 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008030 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.006153 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008206 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009929 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006856 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010784 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006818 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.006718 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008247 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006381 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.007483 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006230 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.006301 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.010601 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008206 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007151 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008030 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.006301 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.010601 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008206 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.006719 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008247 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.006153 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008206 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006381 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007482 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006228 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010782 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006819 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007150 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009926 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197844
Printed all double excitations greater than 0.005857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4576 %
Double Excitation Contribution : 2.5424 %
||T1||/||T2|| : 6.1914
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 | 41 | | 0.687734 |
| 7 2 | 1 1 | 25 | | 0.687734 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.034741 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.034741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197441
Printed all double excitations greater than 0.031890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4612 %
Double Excitation Contribution : 4.5388 %
||T1||/||T2|| : 4.5861
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 | 42 | | 0.678164 |
| 7 2 | 2 1 | 26 | | 0.678249 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.046883 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.055030 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.055036 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.046876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195408
Printed all double excitations greater than 0.042609
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2515581309 6.8452449513
2 0.2881345085 7.8405388162
3 0.7867536570 21.4086560395
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.190606176570228
@@ 8 2 -109.154029798933948
@@ 8 3 -108.655410650469193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4037 %
Double Excitation Contribution (+/-): 0.1443 % / 0.4520 %
||T1||/||T2|| : 12.9113
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 | 41 | | 0.688809 |
| 7 2 | 1 1 | 25 | | 0.688796 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003319 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003378 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003319 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003378 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003782 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003782 |
| 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | 0.003350 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004681 |
| 5 3 1 2 | 7 1 1 1 | 7 25 | (-) 4087 | -0.003530 |
| 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | 0.003350 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004681 |
| 5 3 1 2 | 22 1 1 1 | 22 25 | (-) 4102 | -0.003530 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.003596 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003316 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004766 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004149 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003369 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003369 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.008482 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.008035 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.006772 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003924 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.010234 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.009428 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007844 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004822 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009156 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.010231 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.006612 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.009427 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007084 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007844 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004821 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.008484 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.008035 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.006773 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003924 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004766 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004149 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.003596 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003316 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003782 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008130 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003289 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004690 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003493 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004057 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004128 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004117 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006193 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004598 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.005492 |
| 6 4 1 2 | 15 5 3 1 | 47 50 | (+) 17533 | 0.003190 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003329 |
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | 0.003510 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003636 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003222 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004092 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003628 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.007460 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004150 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003155 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007810 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005884 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003115 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003782 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003493 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008130 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003289 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004690 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004118 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004056 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004128 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007810 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004598 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003329 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.005493 |
| 7 1 1 2 | 15 13 2 1 | 31 58 | (+) 31197 | 0.003190 |
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | 0.003510 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003636 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003155 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003222 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005884 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.006193 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004093 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003629 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.007461 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004150 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003115 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004425 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003954 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004061 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003506 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005114 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003291 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003262 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004047 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003170 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003556 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004631 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003753 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003361 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004425 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003954 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004629 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003753 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003263 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004047 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009157 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.006612 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007084 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004061 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003170 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003557 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005114 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003291 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003361 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.003089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2156 %
Double Excitation Contribution (+/-): 0.1766 % / 0.6078 %
||T1||/||T2|| : 11.2467
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 | 41 | | -0.691488 |
| 7 2 | 1 1 | 25 | | 0.691505 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003897 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003897 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004833 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004833 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.006150 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004944 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.004668 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | 0.004040 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006478 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.009513 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.006571 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.004059 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012013 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.010180 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008493 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | 0.005461 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | 0.004382 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | 0.004148 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.004668 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | -0.004040 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009410 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012012 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007870 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.010179 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007625 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.008494 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.005461 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.006479 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009514 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.006570 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | 0.004059 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | -0.004382 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | -0.004149 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006149 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004945 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | 0.003903 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.003684 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.003684 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.014943 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008541 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.017310 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004948 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004514 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004307 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006344 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004719 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.005589 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | -0.005914 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004297 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003620 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.007650 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004382 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | -0.005914 |
| 6 1 1 3 | 8 24 1 1 | 8 77 | (-) 20572 | -0.003559 |
| 5 1 2 3 | 18 2 1 1 | 66 55 | (-) 18122 | 0.003559 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003903 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003685 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.003685 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.014943 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.017311 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004948 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004514 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004307 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.004719 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005589 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | 0.005914 |
| 7 1 1 2 | 10 18 3 1 | 42 63 | (-) 31778 | -0.003559 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | 0.005914 |
| 3 1 5 2 | 7 4 1 1 | 91 49 | (-) 30231 | 0.003559 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006345 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004297 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.003620 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.007650 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004382 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004668 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004040 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004546 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003785 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006620 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004268 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.004149 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003761 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004927 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003880 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003592 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004668 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004040 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004927 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003880 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004149 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.009411 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007871 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004546 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007625 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003759 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006617 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004268 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003591 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.003543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6785 %
Double Excitation Contribution (+/-): 0.3109 % / 1.0106 %
||T1||/||T2|| : 8.6414
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 | 42 | | 0.684368 |
| 7 2 | 2 1 | 26 | | 0.684330 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.023738 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.023737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022991
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.4421643074784072
Iter. 1: Coupled cluster CCSD energy : -109.3737336885504448
Iter. 2: Coupled cluster CCSD energy : -109.3963557123317116
Iter. 3: Coupled cluster CCSD energy : -109.3998012400779913
Iter. 4: Coupled cluster CCSD energy : -109.4016351280279764
Iter. 5: Coupled cluster CCSD energy : -109.4019659720105722
Iter. 6: Coupled cluster CCSD energy : -109.4020328062538283
Iter. 7: Coupled cluster CCSD energy : -109.4020497248266963
Iter. 8: Coupled cluster CCSD energy : -109.4020526349567177
Iter. 9: Coupled cluster CCSD energy : -109.4020525333155263
Iter. 10: Coupled cluster CCSD energy : -109.4020527232010096
Iter. 11: Coupled cluster CCSD energy : -109.4020527110558731
Iter. 12: Coupled cluster CCSD energy : -109.4020527498637421
Iter. 13: Coupled cluster CCSD energy : -109.4020527403194052
CCSD energy converged to within 0.10D-07 is -109.402052740319
Final 2-norm of the CC vector function: 8.88368241D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8987249144
Total RSTAR energy: -109.4421643075
Total CCSD energy: -109.4020527403
+--------------------------------------------+
! 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: 59609
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 0.5419834654 14.7481203135
2 0.5716895362 15.5564636190
3 0.6279876991 17.0884145607
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.860069274879962
@@ 1 2 -108.830363204096358
@@ 1 3 -108.774065041169862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8019 %
Double Excitation Contribution : 93.1981 %
||T1||/||T2|| : 0.2702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.158169 |
| 2 2 | 1 1 | 82 | | -0.130748 |
| 3 3 | 1 1 | 97 | | -0.130748 |
| 5 5 | 1 2 | 140 | | 0.053877 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.358998 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.358998 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.720579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.052161
Printed all double excitations greater than 0.193078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9572 %
Double Excitation Contribution : 9.0428 %
||T1||/||T2|| : 3.1715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.938328 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.090059 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.090059 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.137966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.190743
Printed all double excitations greater than 0.060142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3194 %
Double Excitation Contribution : 16.6806 %
||T1||/||T2|| : 2.2349
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 | 82 | | -0.638928 |
| 3 3 | 1 1 | 97 | | 0.638928 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.217402 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.125607 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.217402 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.125607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.182559
Printed all double excitations greater than 0.081684
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
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 0.5399516651 14.6928322148
2 0.5426191520 14.7654182260
3 0.6266254117 17.0513448346
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.862101075185663
@@ 1 2 -108.859433588272125
@@ 1 3 -108.775427328577564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3829 %
Double Excitation Contribution (+/-): 0.3644 % / 1.2528 %
||T1||/||T2|| : 7.7998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.961318 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.044902 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.044902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2149 %
Double Excitation Contribution (+/-): 0.0942 % / 97.6909 %
||T1||/||T2|| : 0.1505
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 | 82 | | -0.101350 |
| 3 3 | 1 1 | 97 | | 0.101350 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.941618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.029765
Printed all double excitations greater than 0.197773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3619 %
Double Excitation Contribution (+/-): 0.8756 % / 0.7625 %
||T1||/||T2|| : 7.7489
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 | 82 | | 0.674201 |
| 3 3 | 1 1 | 97 | | 0.674201 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026775 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.069321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025598
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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 0.4607755766 12.5383412500
2 0.5753448047 15.6559285345
3 0.6355831339 17.2950968528
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.941277163696967
@@ 2 2 -108.826707935598847
@@ 2 3 -108.766469606461186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6458 %
Double Excitation Contribution : 23.3542 %
||T1||/||T2|| : 1.8116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.855896 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.097699 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.344172 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.157702 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.181405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.175095
Printed all double excitations greater than 0.096652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7170 %
Double Excitation Contribution : 4.2830 %
||T1||/||T2|| : 4.7274
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 | 46 | | 0.968512 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.063785 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.044379 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.045509 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.041663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195670
Printed all double excitations greater than 0.041391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3575 %
Double Excitation Contribution : 12.6425 %
||T1||/||T2|| : 2.6287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.905644 |
| 6 5 | 1 2 | 97 | | 0.188108 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.195081 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.077580 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.072780 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.077062 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.151110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.186931
Printed all double excitations greater than 0.071112
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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 0.3883107080 10.5664718683
2 0.5564242981 15.1410753589
3 0.5782357726 15.7345957727
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.013742032318419
@@ 2 2 -108.845628442235906
@@ 2 3 -108.823816967701319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3130 %
Double Excitation Contribution (+/-): 0.2136 % / 2.4734 %
||T1||/||T2|| : 6.0180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.962553 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.045921 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.090217 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.033544 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.052760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7726 %
Double Excitation Contribution (+/-): 0.2516 % / 0.9758 %
||T1||/||T2|| : 8.9708
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 | 46 | | 0.968386 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022343 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.7417 %
Double Excitation Contribution (+/-): 10.3406 % / 59.9177 %
||T1||/||T2|| : 0.6506
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 | 46 | | 0.115857 |
| 2 1 | 1 3 | 31 | | 0.511413 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.505233 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.302791 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.523950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.109072
Printed all double excitations greater than 0.167640
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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 0.4607755766 12.5383412500
2 0.5753448047 15.6559285345
3 0.6355831339 17.2950968528
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.941277163696952
@@ 3 2 -108.826707935598876
@@ 3 3 -108.766469606460873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.6458 %
Double Excitation Contribution : 23.3542 %
||T1||/||T2|| : 1.8116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.855896 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.157702 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.344172 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.097699 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.181405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.175095
Printed all double excitations greater than 0.096652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7170 %
Double Excitation Contribution : 4.2830 %
||T1||/||T2|| : 4.7274
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 | 54 | | 0.968512 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.044379 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.063785 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.041663 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.045509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195670
Printed all double excitations greater than 0.041391
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3575 %
Double Excitation Contribution : 12.6425 %
||T1||/||T2|| : 2.6287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.905644 |
| 7 5 | 1 2 | 97 | | 0.188108 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.077580 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.195081 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.077062 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.072780 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.151110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.186931
Printed all double excitations greater than 0.071112
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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 0.3883107080 10.5664718683
2 0.5564242981 15.1410753589
3 0.5782357726 15.7345957727
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.013742032318405
@@ 3 2 -108.845628442235935
@@ 3 3 -108.823816967701291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3130 %
Double Excitation Contribution (+/-): 0.2136 % / 2.4734 %
||T1||/||T2|| : 6.0180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.962553 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.090217 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.033544 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.045921 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.052760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197295
Printed all double excitations greater than 0.032784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7726 %
Double Excitation Contribution (+/-): 0.2516 % / 0.9758 %
||T1||/||T2|| : 8.9708
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 | 54 | | 0.968386 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022343 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.7417 %
Double Excitation Contribution (+/-): 10.3406 % / 59.9177 %
||T1||/||T2|| : 0.6506
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 | 54 | | 0.115857 |
| 3 1 | 1 3 | 31 | | 0.511413 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.505233 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.302791 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.523950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.109072
Printed all double excitations greater than 0.167640
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
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 0.6056124442 16.4795529014
2 0.6279881711 17.0884274032
3 0.6435463354 17.5117865886
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.796440296121958
@@ 4 2 -108.774064569217558
@@ 4 3 -108.758506404953550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0345 %
Double Excitation Contribution : 99.9655 %
||T1||/||T2|| : 0.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 43 | | 0.012541 |
| 2 3 | 11 1 | 50 | | 0.003719 |
| 3 2 | 4 1 | 28 | | -0.012542 |
| 3 2 | 11 1 | 35 | | -0.003719 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479938 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479937 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479938 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.003717
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5520 %
Double Excitation Contribution : 24.4480 %
||T1||/||T2|| : 1.7579
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 | 40 | | 0.608418 |
| 3 2 | 1 1 | 25 | | 0.608418 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.242543 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.171501 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.242543 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.171501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.173841
Printed all double excitations greater than 0.098890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9331 %
Double Excitation Contribution : 13.0669 %
||T1||/||T2|| : 2.5793
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 | 40 | | 0.654462 |
| 3 2 | 1 1 | 25 | | -0.654462 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.141543 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.141543 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.141543 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.141543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.186476
Printed all double excitations greater than 0.072296
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
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 0.5426190195 14.7654146192
2 0.5987781950 16.2935835205
3 0.6365764325 17.3221258849
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.859433720820761
@@ 4 2 -108.803274545326985
@@ 4 3 -108.765476307778528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2148 %
Double Excitation Contribution (+/-): 0.0942 % / 97.6910 %
||T1||/||T2|| : 0.1505
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 | 40 | | -0.101349 |
| 3 2 | 1 1 | 25 | | -0.101349 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483240 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.458379 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483240 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.458379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.029764
Printed all double excitations greater than 0.197773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.6573 %
Double Excitation Contribution (+/-): 0.2555 % / 78.0873 %
||T1||/||T2|| : 0.5258
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 | 40 | | 0.323527 |
| 3 2 | 1 1 | 25 | | -0.323527 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.462843 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.377047 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.462843 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.377047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.093075
Printed all double excitations greater than 0.177023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1662 %
Double Excitation Contribution (+/-): 0.2480 % / 2.5858 %
||T1||/||T2|| : 5.8556
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 | 40 | | 0.691823 |
| 3 2 | 1 1 | 25 | | 0.691823 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.035585 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.078285 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.035585 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.078285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197146
Printed all double excitations greater than 0.033668
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
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 0.2840606048 7.7296822569
2 0.4753231750 12.9342015395
3 0.5817533955 15.8303151600
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.117992135491136
@@ 5 2 -108.926729565294082
@@ 5 3 -108.820299344835192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0917 %
Double Excitation Contribution : 3.9083 %
||T1||/||T2|| : 4.9585
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 | 85 | | 0.681851 |
| 7 3 | 1 1 | 101 | | -0.681851 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.041664 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.041664 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.050948 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.047007 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.050948 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.047007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196053
Printed all double excitations greater than 0.039539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3319 %
Double Excitation Contribution : 3.6681 %
||T1||/||T2|| : 5.1247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 58 | | -0.240196 |
| 5 1 | 3 3 | 59 | | -0.284053 |
| 6 2 | 1 1 | 85 | | 0.613242 |
| 7 3 | 1 1 | 101 | | 0.613242 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048273 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.196298
Printed all double excitations greater than 0.038305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2008 %
Double Excitation Contribution : 5.7992 %
||T1||/||T2|| : 4.0304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.936447 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.063116 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.048920 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.081149 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.081149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.194114
Printed all double excitations greater than 0.048163
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
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 0.1719495259 4.6789846142
2 0.2217276699 6.0335168156
3 0.5505155290 14.9802895745
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.230103214410050
@@ 5 2 -109.180325070420594
@@ 5 3 -108.851537211269672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4058 %
Double Excitation Contribution (+/-): 0.1669 % / 0.4273 %
||T1||/||T2|| : 12.9347
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 | 85 | | 0.684348 |
| 7 3 | 1 1 | 101 | | 0.684348 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003497 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003536 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003505 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004374 |
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003241 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003338 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003505 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004374 |
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003241 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003338 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003497 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003536 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004328 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.005790 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.003730 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003981 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003170 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003206 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008444 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004290 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003170 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003981 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003206 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004290 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003718 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005431 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005790 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009800 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005815 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.003730 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004848 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008444 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004328 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006580 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005220 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003146 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003091 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003108 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003091 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003108 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004220 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009614 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003595 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003614 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005288 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009614 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003614 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005288 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006159 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003870 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004545 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003300 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004026 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003111 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004789 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003580 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003836 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006159 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003538 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003870 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008959 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003462 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004106 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004874 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003183 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004468 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009436 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009959 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006862 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006471 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003809 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003383 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009959 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006862 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003087 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003922 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004220 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009614 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003614 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005288 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009614 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003595 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003614 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005288 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004545 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003300 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004026 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003111 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004789 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006159 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003870 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003580 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003836 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006159 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003538 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003870 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009959 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006862 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004106 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004874 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003183 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006471 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003809 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003383 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008959 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003462 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004468 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009436 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009959 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006862 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003087 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003922 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003170 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003170 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005431 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009800 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005815 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004848 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006580 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005220 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003718 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.003083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3375 %
Double Excitation Contribution (+/-): 0.0990 % / 0.5635 %
||T1||/||T2|| : 12.2449
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 | 85 | | -0.688012 |
| 7 3 | 1 1 | 101 | | 0.688012 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003638 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003605 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003535 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004418 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003381 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003535 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004418 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003381 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003638 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003605 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003929 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009741 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.013564 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.008635 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006710 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003378 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009307 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006881 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003806 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004933 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003993 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003531 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003811 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.008089 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004173 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003378 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003806 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004173 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004933 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003531 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003811 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009741 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003627 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.013564 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003407 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008635 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006710 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008089 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.003929 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009307 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006881 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003993 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004330 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009833 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003656 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003891 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005331 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003899 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004321 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003447 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004093 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004692 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003960 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003786 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005921 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003555 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003785 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.009342 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003504 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004085 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004813 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.003920 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004676 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004402 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009802 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009846 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006798 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003366 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003903 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004330 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003899 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009833 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003656 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003891 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005331 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004321 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003447 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004093 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004692 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003960 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003786 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005921 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003555 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003785 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003366 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004085 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.003920 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004813 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004402 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009342 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003504 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004676 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009802 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009846 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006798 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003903 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004580 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005197 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003272 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005686 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005675 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004212 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005795 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004190 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004580 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005197 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003272 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005686 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003627 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003407 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005675 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004212 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005795 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.003256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2354 %
Double Excitation Contribution (+/-): 0.3251 % / 1.4395 %
||T1||/||T2|| : 7.4613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.928313 |
| 5 1 | 3 3 | 59 | | 0.282827 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.041071 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.041071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026568
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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 0.2718828752 7.3983093772
2 0.5980791378 16.2745612066
3 0.7486231039 20.3710709092
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.130169865117239
@@ 6 2 -108.803973602522262
@@ 6 3 -108.653429636401029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2583 %
Double Excitation Contribution : 5.7417 %
||T1||/||T2|| : 4.0517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.953407 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.048974 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.083187 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.135106 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194173
Printed all double excitations greater than 0.047924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2294 %
Double Excitation Contribution : 4.7706 %
||T1||/||T2|| : 4.4678
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 | 49 | | 0.938415 |
| 5 2 | 3 1 | 51 | | 0.235845 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.052900 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.055751 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.055722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195171
Printed all double excitations greater than 0.043684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9068 %
Double Excitation Contribution : 15.0932 %
||T1||/||T2|| : 2.3718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.192410 |
| 6 1 | 1 2 | 17 | | 0.313138 |
| 6 1 | 2 3 | 34 | | -0.808862 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.090671 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.250272 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.083409 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.155121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.184290
Printed all double excitations greater than 0.077700
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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 0.2268171978 6.1720099146
2 0.5740271175 15.6200724400
3 0.7213914076 19.6300587580
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.175235542526110
@@ 6 2 -108.828025622863052
@@ 6 3 -108.680661332719907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7057 %
Double Excitation Contribution (+/-): 0.2364 % / 1.0579 %
||T1||/||T2|| : 8.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.972648 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048672 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031173 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.025905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7904 %
Double Excitation Contribution (+/-): 0.2103 % / 0.9994 %
||T1||/||T2|| : 9.0371
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 | 49 | | 0.903011 |
| 5 2 | 3 1 | 51 | | 0.355064 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.028543 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3508 %
Double Excitation Contribution (+/-): 0.2123 % / 1.4369 %
||T1||/||T2|| : 7.7223
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 | 49 | | 0.315545 |
| 5 2 | 2 1 | 50 | | -0.655471 |
| 5 2 | 3 1 | 51 | | -0.483834 |
| 6 1 | 1 2 | 17 | | 0.243831 |
| 6 1 | 2 3 | 34 | | -0.358919 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.027977 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034879 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.026014 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.040904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025685
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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 0.2718828752 7.3983093772
2 0.5980791378 16.2745612066
3 0.7486231039 20.3710709092
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.130169865117225
@@ 7 2 -108.803973602522291
@@ 7 3 -108.653429636401114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2583 %
Double Excitation Contribution : 5.7417 %
||T1||/||T2|| : 4.0517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.953407 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.048974 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.135106 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.083187 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194173
Printed all double excitations greater than 0.047924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2294 %
Double Excitation Contribution : 4.7706 %
||T1||/||T2|| : 4.4678
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 | 57 | | 0.938415 |
| 5 3 | 3 1 | 59 | | 0.235845 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.052900 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.055751 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.055722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195171
Printed all double excitations greater than 0.043684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9068 %
Double Excitation Contribution : 15.0932 %
||T1||/||T2|| : 2.3718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.192410 |
| 7 1 | 1 2 | 17 | | 0.313138 |
| 7 1 | 2 3 | 34 | | -0.808862 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.250272 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.090671 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.083409 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.155121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.184290
Printed all double excitations greater than 0.077700
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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 0.2268171978 6.1720099146
2 0.5740271175 15.6200724400
3 0.7213914076 19.6300587580
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.175235542526096
@@ 7 2 -108.828025622863066
@@ 7 3 -108.680661332719936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7057 %
Double Excitation Contribution (+/-): 0.2364 % / 1.0579 %
||T1||/||T2|| : 8.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.972648 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031173 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.025905 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198701
Printed all double excitations greater than 0.022753
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7904 %
Double Excitation Contribution (+/-): 0.2103 % / 0.9994 %
||T1||/||T2|| : 9.0371
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 | 57 | | 0.903011 |
| 5 3 | 3 1 | 59 | | 0.355064 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.028543 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.025297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3508 %
Double Excitation Contribution (+/-): 0.2123 % / 1.4369 %
||T1||/||T2|| : 7.7223
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 | 57 | | 0.315545 |
| 5 3 | 2 1 | 58 | | -0.655471 |
| 5 3 | 3 1 | 59 | | -0.483834 |
| 7 1 | 1 2 | 17 | | 0.243831 |
| 7 1 | 2 3 | 34 | | -0.358919 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.027977 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034879 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.040904 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | 0.026014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025685
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
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 0.2646184584 7.2006345415
2 0.2840607774 7.7296869528
3 0.7694612413 20.9381054722
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.137434281885859
@@ 8 2 -109.117991962918182
@@ 8 3 -108.632591498999645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2371 %
Double Excitation Contribution : 2.7629 %
||T1||/||T2|| : 5.9325
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 | 41 | | -0.684042 |
| 7 2 | 1 1 | 25 | | 0.684041 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | -0.006723 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | 0.006720 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | 0.006723 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | -0.006720 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006847 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006847 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008527 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008527 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011862 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008145 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009463 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008052 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010455 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.006819 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.023824 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.015392 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.014221 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011014 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008179 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016821 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021773 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.015091 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011014 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009591 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011746 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008451 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010455 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.006819 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016821 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021773 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.015091 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011014 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009591 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.023824 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.015392 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.014221 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011014 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008179 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011746 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008451 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009463 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008052 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011862 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008145 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008623 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019410 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007613 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010446 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019410 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007613 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010446 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008050 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007008 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008420 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006671 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009174 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.012150 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007678 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012150 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007678 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007990 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007990 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.008902 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.008902 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020265 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020265 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013813 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013813 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008351 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008623 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019410 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007613 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010446 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019410 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007613 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010446 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.012150 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007678 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008050 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007008 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008420 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006671 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009174 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012150 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007678 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020265 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007990 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.008902 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007990 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.008902 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013813 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020265 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013813 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008351 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010455 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010536 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.012646 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.007579 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011014 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007253 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011825 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008722 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014224 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.006819 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008815 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.006810 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011746 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008451 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008337 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007277 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019027 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.008449 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011014 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008665 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007665 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010455 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019027 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.008449 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011014 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008665 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.006819 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.006810 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011746 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010536 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.012646 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.007579 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011014 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007253 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008451 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008337 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014224 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008815 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007665 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011825 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008722 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.006649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0917 %
Double Excitation Contribution : 3.9083 %
||T1||/||T2|| : 4.9585
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 | 41 | | 0.681849 |
| 7 2 | 1 1 | 25 | | 0.681849 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.050946 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.047009 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.050946 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.047009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196053
Printed all double excitations greater than 0.039539
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6524 %
Double Excitation Contribution : 8.3476 %
||T1||/||T2|| : 3.3135
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 | 42 | | 0.662555 |
| 7 2 | 2 1 | 26 | | 0.662624 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.062612 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.075310 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.075316 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.062606 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.085027 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.068655 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.068650 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.085021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191470
Printed all double excitations greater than 0.057785
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
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 0.2217271317 6.0335021697
2 0.2569071308 6.9907986426
3 0.7655409158 20.8314279887
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.180325608647905
@@ 8 2 -109.145145609513264
@@ 8 3 -108.636511824504495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3375 %
Double Excitation Contribution (+/-): 0.0990 % / 0.5635 %
||T1||/||T2|| : 12.2447
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 | 41 | | 0.688009 |
| 7 2 | 1 1 | 25 | | 0.688009 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003639 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003605 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003639 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003605 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003535 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003535 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004417 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004417 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005456 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004072 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003381 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003381 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006712 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006866 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005162 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011120 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008466 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007404 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004305 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011120 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003626 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008466 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.003407 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007404 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004305 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006712 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006866 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005162 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005456 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004072 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004330 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009834 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003891 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005331 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003899 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003656 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004320 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003446 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004094 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004692 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005919 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003785 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003964 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003784 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003555 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009341 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003504 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004085 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004813 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003920 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004402 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003366 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004675 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009801 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004212 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009846 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006798 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003903 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004330 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003899 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003656 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009834 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003891 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005331 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005919 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003785 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004320 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003446 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004094 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004692 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003964 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003784 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003555 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009846 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004085 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003920 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004813 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004402 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003366 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006798 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009341 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003504 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004675 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009801 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004212 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003903 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004580 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005198 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.004300 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005318 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005676 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003430 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006575 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003273 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004123 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003377 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.005796 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004189 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004175 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003500 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006479 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003806 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004580 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005198 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006479 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003273 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003377 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.005796 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.004300 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003626 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005318 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.003407 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005676 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004189 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004175 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006575 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004123 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003806 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003430 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199336
Printed all double excitations greater than 0.003256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9517 %
Double Excitation Contribution (+/-): 0.1201 % / 0.9282 %
||T1||/||T2|| : 9.7156
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 | 41 | | -0.689689 |
| 7 2 | 1 1 | 25 | | 0.689689 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.025491 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.023618 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.025491 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.023618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8440 %
Double Excitation Contribution (+/-): 0.2268 % / 1.9292 %
||T1||/||T2|| : 6.7366
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 | 42 | | 0.679408 |
| 7 2 | 2 1 | 26 | | 0.679390 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.035681 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.035680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.197832
Printed all double excitations greater than 0.029367
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.4020527403194052
Iter. 1: Coupled cluster CC3 energy : -109.4380241899160922
Iter. 2: Coupled cluster CC3 energy : -109.4322735189060722
Iter. 3: Coupled cluster CC3 energy : -109.4334762463127220
Iter. 4: Coupled cluster CC3 energy : -109.4336482997490947
Iter. 5: Coupled cluster CC3 energy : -109.4337042488137826
Iter. 6: Coupled cluster CC3 energy : -109.4337319765749896
Iter. 7: Coupled cluster CC3 energy : -109.4337418971120997
Iter. 8: Coupled cluster CC3 energy : -109.4337430478166908
Iter. 9: Coupled cluster CC3 energy : -109.4337434890859413
Iter. 10: Coupled cluster CC3 energy : -109.4337435345723151
Iter. 11: Coupled cluster CC3 energy : -109.4337436490472157
Iter. 12: Coupled cluster CC3 energy : -109.4337436526116534
CC3 energy converged to within 0.10D-07 is -109.433743652612
Final 2-norm of the CC vector function: 2.15237088D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8987249144
Total RSTAR energy: -109.4020527403
Total CC3 energy: -109.4337436526
+--------------------------------------------+
! 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: 59609
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= 0.627988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4465012328 12.1499165973
2 0.5586312275 15.2011289626
3 0.5635639591 15.3353554180
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.987242419762339
@@ 1 2 -108.875112425133281
@@ 1 3 -108.870179693508774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9016 %
Double Excitation Contribution : 98.0984 %
||T1||/||T2|| : 0.1392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.056973 |
| 2 2 | 1 1 | 82 | | -0.078325 |
| 3 3 | 1 1 | 97 | | -0.078325 |
| 5 5 | 1 2 | 140 | | 0.029147 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.357326 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.357326 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.750792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9140
Printed all single excitations greater than 0.027579
Printed all double excitations greater than 0.198089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1988 %
Double Excitation Contribution : 13.8012 %
||T1||/||T2|| : 2.4991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.911085 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.102438 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.102438 |
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.132067 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.132067 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.076017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.185687
Printed all double excitations greater than 0.074300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8827 %
Double Excitation Contribution : 97.1173 %
||T1||/||T2|| : 0.1723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.063907 |
| 2 2 | 1 1 | 82 | | 0.105539 |
| 3 3 | 1 1 | 97 | | -0.105539 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.542681 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.542681 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.290162 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.290162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8853
Printed all single excitations greater than 0.033957
Printed all double excitations greater than 0.197096
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= 0.563564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448428 12.202356
2 0.559158 15.215467
3 0.566490 15.414977
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= 0.566490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448347 12.200148
2 0.559138 15.214912
3 0.566361 15.411460
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= 0.566361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448351 12.200245
2 0.559138 15.214928
3 0.566366 15.411605
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.867377585406118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9244 %
Double Excitation Contribution : 98.0756 %
||T1||/||T2|| : 0.1401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.057016 |
| 2 2 | 1 1 | 82 | | -0.078872 |
| 3 3 | 1 1 | 97 | | -0.078872 |
| 5 5 | 1 2 | 140 | | 0.029432 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.357352 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.357352 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.750462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.027744
Printed all double excitations greater than 0.198066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9434 %
Double Excitation Contribution : 13.0566 %
||T1||/||T2|| : 2.5805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.915133 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.102396 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.102396 |
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.123464 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.123464 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.073630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.186487
Printed all double excitations greater than 0.072268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3459 %
Double Excitation Contribution : 96.6541 %
||T1||/||T2|| : 0.1861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.064405 |
| 2 2 | 1 1 | 82 | | 0.115411 |
| 3 3 | 1 1 | 97 | | -0.115411 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.539402 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.539402 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.287874 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.287874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8823
Printed all single excitations greater than 0.036584
Printed all double excitations greater than 0.196626
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= 0.559138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448551 12.205690
2 0.559189 15.216296
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.874555050815616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9242 %
Double Excitation Contribution : 98.0758 %
||T1||/||T2|| : 0.1401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.057009 |
| 2 2 | 1 1 | 82 | | -0.078870 |
| 3 3 | 1 1 | 97 | | -0.078870 |
| 5 5 | 1 2 | 140 | | 0.029427 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.357352 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.357352 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.750464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.027743
Printed all double excitations greater than 0.198066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9504 %
Double Excitation Contribution : 13.0496 %
||T1||/||T2|| : 2.5813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.915174 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.102349 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.102349 |
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.123427 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.123427 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.073681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.186494
Printed all double excitations greater than 0.072249
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.448551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451672 12.290608
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451591 12.288413
Converged root to diff. 0.000081 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.982152753088940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9660 %
Double Excitation Contribution : 98.0340 %
||T1||/||T2|| : 0.1416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.057186 |
| 2 2 | 1 1 | 82 | | -0.079836 |
| 3 3 | 1 1 | 97 | | -0.079836 |
| 5 5 | 1 2 | 140 | | 0.029915 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.357468 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.357468 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.749870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9137
Printed all single excitations greater than 0.028043
Printed all double excitations greater than 0.198024
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
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= 0.626625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4494509427 12.2301822842
2 0.5304705465 14.4348378536
3 0.6027917824 16.4027987896
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.984292709953735
@@ 1 2 -108.903273106083461
@@ 1 3 -108.830951870207130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7526 %
Double Excitation Contribution (+/-): 0.0792 % / 99.1682 %
||T1||/||T2|| : 0.0871
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 | 82 | | -0.057022 |
| 3 3 | 1 1 | 97 | | 0.057022 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.948559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.017350
Printed all double excitations greater than 0.199246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8786 %
Double Excitation Contribution (+/-): 0.4693 % / 1.6520 %
||T1||/||T2|| : 6.7926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.958740 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051310 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7500 %
Double Excitation Contribution (+/-): 13.5969 % / 1.6531 %
||T1||/||T2|| : 2.3574
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 | 82 | | 0.629928 |
| 3 3 | 1 1 | 97 | | 0.629928 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.346763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.184119
Printed all double excitations greater than 0.078103
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= 0.602792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450148 12.249154
2 0.530587 14.438009
3 0.603218 16.414401
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= 0.603218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450136 12.248818
2 0.530587 14.437995
3 0.603215 16.414316
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.830528617235046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7549 %
Double Excitation Contribution (+/-): 0.0792 % / 99.1660 %
||T1||/||T2|| : 0.0872
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 | 82 | | -0.057115 |
| 3 3 | 1 1 | 97 | | 0.057115 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.948504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.017376
Printed all double excitations greater than 0.199244
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8839 %
Double Excitation Contribution (+/-): 0.4681 % / 1.6480 %
||T1||/||T2|| : 6.8013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.958799 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051232 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3224 %
Double Excitation Contribution (+/-): 13.0593 % / 1.6183 %
||T1||/||T2|| : 2.4110
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 | 82 | | 0.632084 |
| 3 3 | 1 1 | 97 | | 0.632084 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.339586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.184740
Printed all double excitations greater than 0.076623
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= 0.530587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452199 12.304968
2 0.530927 14.447258
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= 0.530927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452190 12.304711
2 0.530927 14.447247
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.902817075107308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7674 %
Double Excitation Contribution (+/-): 0.0792 % / 99.1535 %
||T1||/||T2|| : 0.0879
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 | 82 | | -0.057633 |
| 3 3 | 1 1 | 97 | | 0.057633 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.948313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.017520
Printed all double excitations greater than 0.199231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9004 %
Double Excitation Contribution (+/-): 0.4648 % / 1.6348 %
||T1||/||T2|| : 6.8285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.958977 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050997 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.197889
Printed all double excitations greater than 0.028980
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454323 12.362750
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454266 12.361218
Converged root to diff. 0.000056 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.979477240158275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7797 %
Double Excitation Contribution (+/-): 0.0792 % / 99.1411 %
||T1||/||T2|| : 0.0886
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 | 82 | | -0.058136 |
| 3 3 | 1 1 | 97 | | 0.058136 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.948128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.017660
Printed all double excitations greater than 0.199219
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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= 0.635583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4275358418 11.6338420537
2 0.5554014572 15.1132424439
3 0.5584521207 15.1962552188
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.006207810850270
@@ 2 2 -108.878342195364283
@@ 2 3 -108.875291531926180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5824 %
Double Excitation Contribution : 49.4176 %
||T1||/||T2|| : 1.0117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.692226 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.515148 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.213879 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.332847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.142243
Printed all double excitations greater than 0.140595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2674 %
Double Excitation Contribution : 6.7326 %
||T1||/||T2|| : 3.7220
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 | 46 | | 0.956091 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077724 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.057044 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.103328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.193150
Printed all double excitations greater than 0.051894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.2854 %
Double Excitation Contribution : 61.7146 %
||T1||/||T2|| : 0.7876
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 | 46 | | 0.173310 |
| 6 5 | 1 2 | 97 | | 0.576861 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.221443 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.365293 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.589677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.123750
Printed all double excitations greater than 0.157117
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= 0.558452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429001 11.673711
2 0.556418 15.140900
3 0.560945 15.264088
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= 0.560945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428954 11.672433
2 0.556389 15.140127
3 0.560868 15.261999
Converged root to diff. 0.000077 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.872875509849251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.5300 %
Double Excitation Contribution : 48.4700 %
||T1||/||T2|| : 1.0311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.698807 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.510045 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.212193 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.328078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.143569
Printed all double excitations greater than 0.139241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5171 %
Double Excitation Contribution : 6.4829 %
||T1||/||T2|| : 3.7980
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 | 46 | | 0.957002 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077398 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056724 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.051288 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.094276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193408
Printed all double excitations greater than 0.050923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.2826 %
Double Excitation Contribution : 62.7174 %
||T1||/||T2|| : 0.7710
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 | 46 | | 0.130736 |
| 6 5 | 1 2 | 97 | | 0.578246 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.239283 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.356861 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.595712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.122119
Printed all double excitations greater than 0.158389
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= 0.556389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429034 11.674618
2 0.556442 15.141565
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.877301343194887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.5767 %
Double Excitation Contribution : 48.4233 %
||T1||/||T2|| : 1.0320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.699130 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.509793 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.212071 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.327873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.143634
Printed all double excitations greater than 0.139174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5171 %
Double Excitation Contribution : 6.4829 %
||T1||/||T2|| : 3.7981
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 | 46 | | 0.957001 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077398 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056724 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.051304 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.094271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193409
Printed all double excitations greater than 0.050923
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431226 11.734243
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431190 11.733263
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.002554148955397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.0264 %
Double Excitation Contribution : 46.9736 %
||T1||/||T2|| : 1.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.709082 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.501883 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.209527 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.320419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.145638
Printed all double excitations greater than 0.137075
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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= 0.578236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3811011659 10.3702902485
2 0.4665445004 12.6953216520
3 0.5182745094 14.1029668018
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.052642486700336
@@ 2 2 -108.967199152189522
@@ 2 3 -108.915469143201420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4239 %
Double Excitation Contribution (+/-): 0.2231 % / 5.3530 %
||T1||/||T2|| : 4.1150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.948188 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.148924 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.113811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194344
Printed all double excitations greater than 0.047228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5244 %
Double Excitation Contribution (+/-): 19.2579 % / 75.2177 %
||T1||/||T2|| : 0.2418
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 | 46 | | -0.061327 |
| 2 1 | 1 3 | 31 | | 0.181259 |
| 6 5 | 1 2 | 97 | | 0.099685 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.579945 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.417247 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.565673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.047008
Printed all double excitations greater than 0.194397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.7415 %
Double Excitation Contribution (+/-): 32.3316 % / 46.9268 %
||T1||/||T2|| : 0.5116
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 | 46 | | -0.183849 |
| 6 5 | 1 2 | 97 | | 0.402510 |
| 6 5 | 2 2 | 98 | | 0.093024 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.543896 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.452394 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.462758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.091086
Printed all double excitations greater than 0.178054
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= 0.518275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381479 10.380570
2 0.468873 12.758691
3 0.520847 14.172968
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= 0.520847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381476 10.380480
2 0.468777 12.756068
3 0.520742 14.170107
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= 0.520742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381476 10.380482
2 0.468781 12.756171
3 0.520746 14.170224
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.912997490619446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5410 %
Double Excitation Contribution (+/-): 0.2236 % / 5.2354 %
||T1||/||T2|| : 4.1615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.948801 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.147020 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.111707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.194464
Printed all double excitations greater than 0.046729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6281 %
Double Excitation Contribution (+/-): 19.0115 % / 75.3604 %
||T1||/||T2|| : 0.2442
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 | 46 | | -0.063258 |
| 2 1 | 1 3 | 31 | | 0.184158 |
| 6 5 | 1 2 | 97 | | 0.098140 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.579378 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.414464 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.568015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.047447
Printed all double excitations greater than 0.194290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6108 %
Double Excitation Contribution (+/-): 32.3990 % / 46.9903 %
||T1||/||T2|| : 0.5095
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 | 46 | | -0.198523 |
| 6 5 | 1 2 | 97 | | 0.393944 |
| 6 5 | 2 2 | 98 | | 0.091676 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.544325 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.455420 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.460552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.090798
Printed all double excitations greater than 0.178201
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= 0.468781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381776 10.388645
2 0.470717 12.808848
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= 0.470717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381778 10.388706
2 0.470649 12.807022
Converged root to diff. 0.000067 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.963094228062346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6360 %
Double Excitation Contribution (+/-): 0.2242 % / 5.1398 %
||T1||/||T2|| : 4.2003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.949295 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.145458 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.109947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.194562
Printed all double excitations greater than 0.046321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7215 %
Double Excitation Contribution (+/-): 18.8058 % / 75.4727 %
||T1||/||T2|| : 0.2463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.064920 |
| 2 1 | 1 3 | 31 | | 0.186580 |
| 6 5 | 1 2 | 97 | | 0.097011 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.578978 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.412125 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.569863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.047839
Printed all double excitations greater than 0.194194
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382276 10.402253
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382276 10.402269
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.051467302859265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7832 %
Double Excitation Contribution (+/-): 0.2254 % / 4.9914 %
||T1||/||T2|| : 4.2625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.950061 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.142982 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.107246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194713
Printed all double excitations greater than 0.045680
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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= 0.635583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4275358418 11.6338420537
2 0.5554014572 15.1132424439
3 0.5584521207 15.1962552188
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.006207810850285
@@ 3 2 -108.878342195364283
@@ 3 3 -108.875291531926194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5824 %
Double Excitation Contribution : 49.4176 %
||T1||/||T2|| : 1.0117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.692226 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.213879 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.515148 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.332847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.142243
Printed all double excitations greater than 0.140595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2674 %
Double Excitation Contribution : 6.7326 %
||T1||/||T2|| : 3.7220
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 | 54 | | 0.956091 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.057044 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077724 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.103328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.193150
Printed all double excitations greater than 0.051894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.2854 %
Double Excitation Contribution : 61.7146 %
||T1||/||T2|| : 0.7876
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 | 54 | | 0.173310 |
| 7 5 | 1 2 | 97 | | 0.576861 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.221443 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.589677 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.365293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.123750
Printed all double excitations greater than 0.157117
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= 0.558452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429001 11.673711
2 0.556418 15.140900
3 0.560945 15.264088
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= 0.560945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428954 11.672433
2 0.556389 15.140127
3 0.560868 15.261999
Converged root to diff. 0.000077 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.872875509849266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.5300 %
Double Excitation Contribution : 48.4700 %
||T1||/||T2|| : 1.0311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.698807 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.212193 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.510045 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.328078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.143569
Printed all double excitations greater than 0.139241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5171 %
Double Excitation Contribution : 6.4829 %
||T1||/||T2|| : 3.7980
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 | 54 | | 0.957002 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056724 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077398 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.051288 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.094276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193408
Printed all double excitations greater than 0.050923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.2826 %
Double Excitation Contribution : 62.7174 %
||T1||/||T2|| : 0.7710
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 | 54 | | 0.130736 |
| 7 5 | 1 2 | 97 | | 0.578246 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.239283 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.595712 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.356861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.122119
Printed all double excitations greater than 0.158389
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= 0.556389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429034 11.674618
2 0.556442 15.141565
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.877301343194873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.5767 %
Double Excitation Contribution : 48.4233 %
||T1||/||T2|| : 1.0320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.699130 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.212071 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.509793 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.327873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.143634
Printed all double excitations greater than 0.139174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5171 %
Double Excitation Contribution : 6.4829 %
||T1||/||T2|| : 3.7981
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 | 54 | | 0.957001 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056724 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077398 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.051304 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.094271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193409
Printed all double excitations greater than 0.050923
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431226 11.734243
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431190 11.733263
Converged root to diff. 0.000036 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.002554148955412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.0264 %
Double Excitation Contribution : 46.9736 %
||T1||/||T2|| : 1.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.709082 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.209527 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.501883 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.320419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.145638
Printed all double excitations greater than 0.137075
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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= 0.578236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3811011659 10.3702902485
2 0.4665445004 12.6953216520
3 0.5182745094 14.1029668018
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.052642486700336
@@ 3 2 -108.967199152189536
@@ 3 3 -108.915469143201435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4239 %
Double Excitation Contribution (+/-): 0.2231 % / 5.3530 %
||T1||/||T2|| : 4.1150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.948188 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.148924 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.113811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194344
Printed all double excitations greater than 0.047228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5244 %
Double Excitation Contribution (+/-): 19.2579 % / 75.2177 %
||T1||/||T2|| : 0.2418
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 | 54 | | -0.061327 |
| 3 1 | 1 3 | 31 | | 0.181259 |
| 7 5 | 1 2 | 97 | | 0.099685 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.579945 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.417247 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.565673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.047008
Printed all double excitations greater than 0.194397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.7415 %
Double Excitation Contribution (+/-): 32.3316 % / 46.9268 %
||T1||/||T2|| : 0.5116
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 | 54 | | -0.183849 |
| 7 5 | 1 2 | 97 | | 0.402510 |
| 7 5 | 2 2 | 98 | | 0.093024 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.452394 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.543896 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.462758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.091086
Printed all double excitations greater than 0.178054
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= 0.518275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381479 10.380570
2 0.468873 12.758691
3 0.520847 14.172968
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= 0.520847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381476 10.380480
2 0.468777 12.756068
3 0.520742 14.170107
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= 0.520742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381476 10.380482
2 0.468781 12.756171
3 0.520746 14.170224
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.912997490619460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5410 %
Double Excitation Contribution (+/-): 0.2236 % / 5.2354 %
||T1||/||T2|| : 4.1615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.948801 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.147020 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.111707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.194464
Printed all double excitations greater than 0.046729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6281 %
Double Excitation Contribution (+/-): 19.0115 % / 75.3604 %
||T1||/||T2|| : 0.2442
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 | 54 | | -0.063258 |
| 3 1 | 1 3 | 31 | | 0.184158 |
| 7 5 | 1 2 | 97 | | 0.098140 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.579378 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.414464 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.568015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.047447
Printed all double excitations greater than 0.194290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6108 %
Double Excitation Contribution (+/-): 32.3990 % / 46.9903 %
||T1||/||T2|| : 0.5095
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 | 54 | | -0.198523 |
| 7 5 | 1 2 | 97 | | 0.393944 |
| 7 5 | 2 2 | 98 | | 0.091676 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.455420 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.544325 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.460552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.090798
Printed all double excitations greater than 0.178201
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= 0.468781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381776 10.388645
2 0.470717 12.808848
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= 0.470717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381778 10.388706
2 0.470649 12.807022
Converged root to diff. 0.000067 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.963094228062360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6360 %
Double Excitation Contribution (+/-): 0.2242 % / 5.1398 %
||T1||/||T2|| : 4.2003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.949295 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.145458 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.109947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.194562
Printed all double excitations greater than 0.046321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7215 %
Double Excitation Contribution (+/-): 18.8058 % / 75.4727 %
||T1||/||T2|| : 0.2463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.064920 |
| 3 1 | 1 3 | 31 | | 0.186580 |
| 7 5 | 1 2 | 97 | | 0.097011 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.578978 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.412125 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.569863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.047839
Printed all double excitations greater than 0.194194
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382276 10.402253
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382276 10.402269
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.051467302859265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7832 %
Double Excitation Contribution (+/-): 0.2254 % / 4.9914 %
||T1||/||T2|| : 4.2625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.950061 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.142982 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.107246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194713
Printed all double excitations greater than 0.045680
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
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= 0.643546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5154209846 14.0253184426
2 0.5628305167 15.3153974346
3 0.5837895457 15.8857216256
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.918322667981485
@@ 4 2 -108.870913135926671
@@ 4 3 -108.849954106917508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0302 %
Double Excitation Contribution : 99.9698 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 43 | | 0.011653 |
| 2 3 | 11 1 | 50 | | 0.003679 |
| 3 2 | 4 1 | 28 | | -0.011653 |
| 3 2 | 11 1 | 35 | | -0.003679 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479809 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479809 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479809 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.003473
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5097 %
Double Excitation Contribution : 98.4903 %
||T1||/||T2|| : 0.1238
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 | 40 | | -0.076072 |
| 3 2 | 1 1 | 25 | | -0.076072 |
| 4 1 | 1 3 | 17 | | -0.047001 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.800914 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.348189 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.348189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.024574
Printed all double excitations greater than 0.198485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5498 %
Double Excitation Contribution : 84.4502 %
||T1||/||T2|| : 0.4291
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 | 40 | | 0.273118 |
| 3 2 | 1 1 | 25 | | 0.273118 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.593875 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.593875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.078866
Printed all double excitations greater than 0.183794
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= 0.583790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517065 14.070061
2 0.565590 15.390491
3 0.585292 15.926605
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= 0.585292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517025 14.068953
2 0.565523 15.388662
3 0.585255 15.925603
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.848488489760342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0302 %
Double Excitation Contribution : 99.9698 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 43 | | 0.011669 |
| 2 3 | 11 1 | 50 | | 0.003682 |
| 3 2 | 4 1 | 28 | | -0.011669 |
| 3 2 | 11 1 | 35 | | -0.003682 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479755 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479755 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479755 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.003478
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7381 %
Double Excitation Contribution : 98.2619 %
||T1||/||T2|| : 0.1330
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 | 40 | | -0.082806 |
| 3 2 | 1 1 | 25 | | -0.082806 |
| 4 1 | 1 3 | 17 | | -0.047430 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.797452 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.350971 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.350971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.026368
Printed all double excitations greater than 0.198254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8765 %
Double Excitation Contribution : 83.1235 %
||T1||/||T2|| : 0.4506
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 | 40 | | 0.284696 |
| 3 2 | 1 1 | 25 | | 0.284696 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.592952 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.592952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.082162
Printed all double excitations greater than 0.182344
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= 0.565523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517556 14.083411
2 0.566405 15.412657
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= 0.566405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517532 14.082768
2 0.566366 15.411595
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.867377939166076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0302 %
Double Excitation Contribution : 99.9698 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 43 | | 0.011671 |
| 2 3 | 11 1 | 50 | | 0.003683 |
| 3 2 | 4 1 | 28 | | -0.011671 |
| 3 2 | 11 1 | 35 | | -0.003683 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479736 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479736 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479736 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.003478
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8166 %
Double Excitation Contribution : 98.1834 %
||T1||/||T2|| : 0.1360
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 | 40 | | -0.085010 |
| 3 2 | 1 1 | 25 | | -0.085010 |
| 4 1 | 1 3 | 17 | | -0.047544 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.796219 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.351969 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.351969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.026956
Printed all double excitations greater than 0.198175
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518819 14.117770
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.518819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.518785 14.116860
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.914958590696813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0303 %
Double Excitation Contribution : 99.9697 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 43 | | 0.011683 |
| 2 3 | 11 1 | 50 | | 0.003685 |
| 3 2 | 4 1 | 28 | | -0.011683 |
| 3 2 | 11 1 | 35 | | -0.003685 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.479695 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.479695 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.479695 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.479695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.003482
Printed all double excitations greater than 0.199970
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
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= 0.636576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4491562631 12.2221636452
2 0.5002208612 13.6117020440
3 0.5479044848 14.9092394450
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.984587389524393
@@ 4 2 -108.933522791410482
@@ 4 3 -108.885839167856489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7509 %
Double Excitation Contribution (+/-): 0.0792 % / 99.1699 %
||T1||/||T2|| : 0.0870
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 | 40 | | -0.056955 |
| 3 2 | 1 1 | 25 | | -0.056955 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.481990 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.466591 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.481990 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.466591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.017331
Printed all double excitations greater than 0.199248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9780 %
Double Excitation Contribution (+/-): 0.2358 % / 96.7861 %
||T1||/||T2|| : 0.1752
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 | 40 | | 0.117293 |
| 3 2 | 1 1 | 25 | | -0.117293 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.197413 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.464641 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.455193 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.464641 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.455193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.034514
Printed all double excitations greater than 0.196999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2307 %
Double Excitation Contribution (+/-): 0.6656 % / 97.1037 %
||T1||/||T2|| : 0.1510
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 | 40 | | 0.100847 |
| 3 2 | 1 1 | 25 | | -0.100847 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.232588 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.875060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9166
Printed all single excitations greater than 0.029871
Printed all double excitations greater than 0.197757
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= 0.547904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451716 12.291818
2 0.503332 13.696358
3 0.551688 15.012191
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= 0.551688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451610 12.288932
2 0.503204 13.692885
3 0.551533 15.007984
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= 0.551533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451614 12.289050
2 0.503209 13.693025
3 0.551540 15.008155
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.882204076453917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7644 %
Double Excitation Contribution (+/-): 0.0792 % / 99.1564 %
||T1||/||T2|| : 0.0878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.057512 |
| 3 2 | 1 1 | 25 | | -0.057512 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.481933 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.466423 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.481933 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.466423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.017486
Printed all double excitations greater than 0.199234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1182 %
Double Excitation Contribution (+/-): 0.2332 % / 96.6486 %
||T1||/||T2|| : 0.1794
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 | 40 | | 0.120072 |
| 3 2 | 1 1 | 25 | | -0.120072 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.467031 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.454469 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.467031 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.454469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.035317
Printed all double excitations greater than 0.196857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3620 %
Double Excitation Contribution (+/-): 0.6722 % / 96.9658 %
||T1||/||T2|| : 0.1555
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 | 40 | | 0.103996 |
| 3 2 | 1 1 | 25 | | -0.103996 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.233723 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.877141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.030738
Printed all double excitations greater than 0.197624
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= 0.503209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452952 12.325442
2 0.504814 13.736685
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= 0.504814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452908 12.324253
2 0.504763 13.735309
Converged root to diff. 0.000051 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.928980308264457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7708 %
Double Excitation Contribution (+/-): 0.0792 % / 99.1500 %
||T1||/||T2|| : 0.0881
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 | 40 | | -0.057775 |
| 3 2 | 1 1 | 25 | | -0.057775 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.481917 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.466334 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.481917 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.466334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.017560
Printed all double excitations greater than 0.199228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1929 %
Double Excitation Contribution (+/-): 0.2319 % / 96.5752 %
||T1||/||T2|| : 0.1816
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 | 40 | | 0.121526 |
| 3 2 | 1 1 | 25 | | -0.121526 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.468211 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.454055 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.468211 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.454055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.035737
Printed all double excitations greater than 0.196781
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454303 12.362215
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454266 12.361212
Converged root to diff. 0.000037 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.979477446175252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7788 %
Double Excitation Contribution (+/-): 0.0792 % / 99.1420 %
||T1||/||T2|| : 0.0886
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 | 40 | | -0.058099 |
| 3 2 | 1 1 | 25 | | -0.058099 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.481900 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.466233 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.481900 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.466233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.017650
Printed all double excitations greater than 0.199220
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
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= 0.581753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2734313668 7.4404459777
2 0.4271016686 11.6220276017
3 0.5704368660 15.5223767288
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.160312285787086
@@ 5 2 -109.006641983985176
@@ 5 3 -108.863306786593242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7705 %
Double Excitation Contribution : 4.2295 %
||T1||/||T2|| : 4.7585
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 | 85 | | 0.682590 |
| 7 3 | 1 1 | 101 | | -0.682590 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063433 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.053639 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063433 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.053639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195725
Printed all double excitations greater than 0.041132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1540 %
Double Excitation Contribution : 3.8460 %
||T1||/||T2|| : 5.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 3 3 | 59 | | -0.232612 |
| 6 2 | 1 1 | 85 | | 0.641970 |
| 7 3 | 1 1 | 101 | | 0.641970 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.041522 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.054649 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.041522 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.054649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.196116
Printed all double excitations greater than 0.039222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3781 %
Double Excitation Contribution : 7.6219 %
||T1||/||T2|| : 3.4814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.932584 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.075256 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.057268 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.094958 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.094958 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057176 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.192227
Printed all double excitations greater than 0.055215
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.570437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273584 7.444613
2 0.427518 11.633354
3 0.570498 15.524051
Converged root to diff. -0.000062 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.863245272577984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7718 %
Double Excitation Contribution : 4.2282 %
||T1||/||T2|| : 4.7593
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 | 85 | | 0.682589 |
| 7 3 | 1 1 | 101 | | -0.682589 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.063378 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.053610 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.063378 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.053610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.195726
Printed all double excitations greater than 0.041125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1530 %
Double Excitation Contribution : 3.8470 %
||T1||/||T2|| : 4.9994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 58 | | -0.196246 |
| 5 1 | 3 3 | 59 | | -0.232924 |
| 6 2 | 1 1 | 85 | | 0.641811 |
| 7 3 | 1 1 | 101 | | 0.641811 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.041480 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.054635 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.041480 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.054635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.196115
Printed all double excitations greater than 0.039228
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3862 %
Double Excitation Contribution : 7.6138 %
||T1||/||T2|| : 3.4834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.932614 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.075194 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.057225 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.094891 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.094891 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057147 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.192235
Printed all double excitations greater than 0.055186
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= 0.427518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275378 7.493419
2 0.432251 11.762140
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= 0.432251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275322 7.491899
2 0.432107 11.758222
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= 0.432107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275324 7.491943
2 0.432111 11.758331
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.001632908408865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7889 %
Double Excitation Contribution : 4.2111 %
||T1||/||T2|| : 4.7694
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 | 85 | | 0.682552 |
| 7 3 | 1 1 | 101 | | -0.682552 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.062555 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.053317 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.062555 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.053317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195744
Printed all double excitations greater than 0.041042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1413 %
Double Excitation Contribution : 3.8587 %
||T1||/||T2|| : 4.9915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 58 | | -0.199550 |
| 5 1 | 3 3 | 59 | | -0.236485 |
| 6 2 | 1 1 | 85 | | 0.639976 |
| 7 3 | 1 1 | 101 | | 0.639976 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.040925 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.054438 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.040925 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.054438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.196103
Printed all double excitations greater than 0.039287
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277037 7.538568
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.277037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.277021 7.538115
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.156723027452330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8068 %
Double Excitation Contribution : 4.1932 %
||T1||/||T2|| : 4.7800
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 | 85 | | 0.682528 |
| 7 3 | 1 1 | 101 | | -0.682528 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.061777 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.053010 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.061777 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.053010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040955
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
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= 0.550516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1730343451 4.7085040468
2 0.2180492723 5.9334225259
3 0.5413693935 14.7314105669
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.260709307485143
@@ 5 2 -109.215694380287587
@@ 5 3 -108.892374259081762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3270 %
Double Excitation Contribution (+/-): 0.1713 % / 0.5017 %
||T1||/||T2|| : 12.1483
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 | 85 | | 0.686128 |
| 7 3 | 1 1 | 101 | | 0.686128 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003556 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003468 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003634 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004582 |
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003314 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003374 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003634 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004582 |
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003314 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003374 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003556 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003468 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005257 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008164 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004768 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003821 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004247 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003303 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004129 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010762 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004882 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003303 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003821 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004247 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004129 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004882 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003925 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003292 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003429 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008164 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009193 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004751 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004768 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004472 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010762 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005257 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007020 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005555 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003385 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004347 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010454 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003828 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003764 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005483 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010454 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003764 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005483 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006825 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003914 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005172 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003759 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004157 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005088 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004162 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004575 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006825 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003764 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003914 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010414 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003942 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004237 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005032 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003621 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005358 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010850 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003489 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010755 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.007093 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006809 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003902 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003573 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010755 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007093 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004141 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004347 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010454 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003764 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005483 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010454 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003828 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003764 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005483 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005172 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003759 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004157 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005088 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006825 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003914 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004162 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004575 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006825 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003764 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003914 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010755 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007093 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004237 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005032 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006809 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003902 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003573 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010414 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003942 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003621 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005358 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010850 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003489 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010755 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007093 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004141 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003303 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003303 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003429 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009193 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004751 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004472 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007020 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005555 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003925 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003385 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2824 %
Double Excitation Contribution (+/-): 0.1152 % / 0.6025 %
||T1||/||T2|| : 11.7621
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 | 85 | | -0.689731 |
| 7 3 | 1 1 | 101 | | 0.689731 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003525 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003477 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003576 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004519 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003576 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004519 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003525 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003477 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004870 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006981 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012445 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006897 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006075 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004449 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009696 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.007092 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004049 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005102 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004187 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003879 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004166 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010320 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004692 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004449 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004049 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004692 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005102 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003879 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004166 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005463 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.006981 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004382 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012445 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004535 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006897 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006075 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010320 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004870 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009696 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.007092 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004187 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004420 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010579 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003850 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004003 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005514 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004025 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004627 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003866 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004179 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004900 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004536 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004393 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006508 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003739 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003808 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.010616 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003910 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004149 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004886 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004149 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003667 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005558 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004591 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003815 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011150 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003478 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010615 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.007017 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003450 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004133 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004420 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004025 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010579 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003850 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004003 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005514 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004627 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003866 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004179 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004900 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004536 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004393 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006508 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003739 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003808 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003450 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004149 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004149 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004886 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004591 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010616 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003910 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003667 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005558 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003815 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011150 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003478 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010615 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007017 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004133 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004977 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005633 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003681 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006551 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005766 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004594 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006297 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004351 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004977 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005633 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003681 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005463 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006551 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004382 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004535 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005766 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004594 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006297 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.003389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4644 %
Double Excitation Contribution (+/-): 0.4216 % / 2.1140 %
||T1||/||T2|| : 6.1999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.927269 |
| 5 1 | 3 3 | 59 | | 0.274314 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.047352 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.047352 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.041337 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.041337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031847
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= 0.541369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173078 4.709700
2 0.218130 5.935631
3 0.541405 14.732391
Converged root to diff. -0.000036 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.892338234091255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3270 %
Double Excitation Contribution (+/-): 0.1713 % / 0.5017 %
||T1||/||T2|| : 12.1484
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 | 85 | | 0.686128 |
| 7 3 | 1 1 | 101 | | 0.686128 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003556 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003468 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003634 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004582 |
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003314 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003374 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003634 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004582 |
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003314 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003374 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003556 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003468 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005257 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008164 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004768 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003820 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004247 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003303 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004128 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010762 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004882 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003303 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003820 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004247 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004128 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004882 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003925 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003292 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003429 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008164 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009193 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004751 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004768 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004472 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010762 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005257 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007020 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005555 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003385 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004347 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010454 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003828 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003764 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005483 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010454 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003764 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005483 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006824 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003914 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005172 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003759 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004157 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005088 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004161 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004574 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006824 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003764 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003914 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010413 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003941 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004237 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005032 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003622 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005358 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010850 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003489 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010755 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.007093 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006809 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003902 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003573 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010755 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007093 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004141 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004347 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010454 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003764 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005483 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010454 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003828 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003764 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005483 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005172 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003759 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004157 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005088 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006824 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003914 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004161 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004574 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006824 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003764 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003914 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010755 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007093 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004237 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005032 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006809 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003902 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003573 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010413 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003941 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003622 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005358 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010850 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003489 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010755 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007093 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004141 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003303 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003303 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003429 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009193 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004751 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004472 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007020 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005555 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003925 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003385 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2824 %
Double Excitation Contribution (+/-): 0.1152 % / 0.6025 %
||T1||/||T2|| : 11.7621
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 | 85 | | -0.689731 |
| 7 3 | 1 1 | 101 | | 0.689731 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003525 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003477 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003576 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004519 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003576 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004519 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003525 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003477 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004870 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006981 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012445 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006897 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006075 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004449 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009696 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.007092 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004049 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005102 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004187 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003879 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004166 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010320 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004692 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004449 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004049 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004692 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005102 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003879 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004166 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005463 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.006981 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004382 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012445 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004535 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006897 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006075 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010320 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004870 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009696 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.007092 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004187 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004420 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010579 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003850 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004003 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005514 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004025 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004627 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003866 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004179 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004900 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004536 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004393 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006508 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003739 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003808 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.010616 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003910 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004149 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004886 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004149 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003667 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005558 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004591 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003815 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011150 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003478 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010615 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.007017 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003450 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004133 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004420 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004025 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010579 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003850 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004003 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005514 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004627 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003866 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004179 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004900 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004536 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004393 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006508 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003739 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003808 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003450 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004149 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004149 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004886 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004591 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010616 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003910 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003667 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005558 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003815 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011150 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003478 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010615 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007017 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004133 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004977 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005633 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003681 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006551 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005766 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004594 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006297 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004351 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004977 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005633 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003681 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005463 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006551 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004382 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004535 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005766 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004594 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006297 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.003389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4662 %
Double Excitation Contribution (+/-): 0.4212 % / 2.1126 %
||T1||/||T2|| : 6.2022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.927286 |
| 5 1 | 3 3 | 59 | | 0.274320 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.047328 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.047328 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.041327 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.041327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.031836
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= 0.218130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174626 4.751827
2 0.220759 6.007164
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= 0.220759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174617 4.751570
2 0.220742 6.006701
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.213001458251284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3337 %
Double Excitation Contribution (+/-): 0.1703 % / 0.4960 %
||T1||/||T2|| : 12.2096
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 | 85 | | 0.685919 |
| 7 3 | 1 1 | 101 | | 0.685919 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003568 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003482 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003630 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004575 |
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003315 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003376 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003630 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004575 |
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003315 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003376 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003568 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003482 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005192 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008009 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004697 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003713 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004219 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003298 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003987 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010614 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004814 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003298 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003713 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004219 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003987 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004814 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003899 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003265 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003524 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008009 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009232 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004816 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004697 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004510 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010614 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005192 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006928 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005507 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003364 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004344 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010396 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003813 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003757 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005474 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010396 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003757 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005474 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006771 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003915 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005126 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003717 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004147 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005074 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004116 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004501 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006771 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003752 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003915 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010272 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003900 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004233 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005030 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003509 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005272 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010732 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003458 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010701 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.007083 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006778 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003897 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003565 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010701 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007083 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004130 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004344 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010396 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003757 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005474 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010396 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003813 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003757 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005474 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005126 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003717 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004147 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005074 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006771 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003915 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004116 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004501 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006771 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003752 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003915 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010701 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007083 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004233 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005030 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006778 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003897 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003565 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010272 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003900 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003509 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005272 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010732 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003458 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010701 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007083 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004130 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003298 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003298 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003524 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009232 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004816 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004510 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006928 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005507 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003899 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003364 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2865 %
Double Excitation Contribution (+/-): 0.1136 % / 0.5999 %
||T1||/||T2|| : 11.7965
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 | 85 | | -0.689535 |
| 7 3 | 1 1 | 101 | | 0.689535 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003541 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003492 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003581 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004524 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003388 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003581 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004524 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003388 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003541 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003492 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004799 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007229 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012640 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007093 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006181 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004334 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009628 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.007068 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004013 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.005085 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004173 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003848 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004140 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010170 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004625 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004334 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004013 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004625 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.005085 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003848 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004140 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005287 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007229 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004317 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012640 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004440 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007093 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006181 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010170 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004799 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009628 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.007068 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004173 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004419 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010518 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003840 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003999 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005505 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004022 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004597 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003825 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004172 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004889 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004492 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004337 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006449 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003732 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003808 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.010504 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003879 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004153 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004892 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004136 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003529 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005480 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.004585 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003666 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011050 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003453 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010550 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.007004 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003442 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004118 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004419 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004022 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010518 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003840 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003999 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005505 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004597 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003825 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004172 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004889 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004492 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004337 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006449 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003732 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003808 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003442 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004153 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004136 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004892 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.004585 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010504 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003879 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003529 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005480 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003666 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011050 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003453 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010550 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007004 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004118 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004951 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005604 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003650 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006470 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005759 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004565 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006263 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004343 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004951 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005604 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003650 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005287 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006470 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004317 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004440 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005759 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004565 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006263 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.003379
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174814 4.756921
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174813 4.756903
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.258930696984891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3346 %
Double Excitation Contribution (+/-): 0.1701 % / 0.4953 %
||T1||/||T2|| : 12.2183
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 | 85 | | 0.685905 |
| 7 3 | 1 1 | 101 | | 0.685905 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003567 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003483 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003629 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004575 |
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003314 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003375 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.003629 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004575 |
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | -0.003314 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003375 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003567 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003483 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005183 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007988 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004687 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003705 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004215 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003296 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003973 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010593 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004805 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003296 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003705 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004215 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003973 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004805 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003894 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003529 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007988 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009234 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004821 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004687 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004515 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010593 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005183 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006912 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005498 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003359 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004344 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010388 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003811 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003756 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005472 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010388 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003756 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005472 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006765 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003915 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005120 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003713 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004146 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005071 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004110 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004493 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006765 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003751 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003915 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.010258 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003896 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004233 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.005029 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003500 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005265 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010721 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003454 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010694 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.007081 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006770 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003895 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003563 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010694 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007081 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004127 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004344 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010388 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003756 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005472 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010388 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003811 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003756 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005472 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005120 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003713 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004146 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005071 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006765 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003915 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004110 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004493 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006765 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003751 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003915 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010694 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007081 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.004233 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005029 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | -0.006770 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003895 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003563 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.010258 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003896 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003500 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005265 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010721 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003454 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010694 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.007081 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004127 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003296 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003296 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003529 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009234 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004821 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004515 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006912 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005498 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003894 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003263
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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= 0.748623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2657690066 7.2319425497
2 0.5777339609 15.7209407813
3 0.6891466028 18.7526329871
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.167974646012425
@@ 6 2 -108.856009691706930
@@ 6 3 -108.744597049763058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4391 %
Double Excitation Contribution : 7.5609 %
||T1||/||T2|| : 3.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.945221 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056628 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.099932 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.160148 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.062069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192290
Printed all double excitations greater than 0.054994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3094 %
Double Excitation Contribution : 6.6906 %
||T1||/||T2|| : 3.7345
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 | 49 | | 0.931258 |
| 5 2 | 3 1 | 51 | | 0.222266 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.061528 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.089584 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.063051 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193194
Printed all double excitations greater than 0.051732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5154 %
Double Excitation Contribution : 67.4846 %
||T1||/||T2|| : 0.6941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.165079 |
| 5 2 | 1 1 | 49 | | -0.145543 |
| 6 1 | 1 2 | 17 | | 0.476319 |
| 6 1 | 1 3 | 33 | | -0.126342 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.195452 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.591752 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.447968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.114045
Printed all double excitations greater than 0.164298
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= 0.689147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266141 7.242076
2 0.578577 15.743872
3 0.691341 18.812359
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= 0.691341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266129 7.241736
2 0.578549 15.743124
3 0.691265 18.810278
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.742478632165131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4856 %
Double Excitation Contribution : 7.5144 %
||T1||/||T2|| : 3.5083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.945448 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056467 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.099519 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.159568 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192339
Printed all double excitations greater than 0.054825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3589 %
Double Excitation Contribution : 6.6411 %
||T1||/||T2|| : 3.7494
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 | 49 | | 0.931490 |
| 5 2 | 3 1 | 51 | | 0.222495 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.061441 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.088595 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.062907 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193245
Printed all double excitations greater than 0.051541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.9847 %
Double Excitation Contribution : 67.0153 %
||T1||/||T2|| : 0.7016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.167025 |
| 5 2 | 1 1 | 49 | | -0.145346 |
| 6 1 | 1 2 | 17 | | 0.479130 |
| 6 1 | 1 3 | 33 | | -0.125483 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.194207 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.589704 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.446324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.114865
Printed all double excitations greater than 0.163726
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= 0.578549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266796 7.259888
2 0.580011 15.782906
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= 0.580011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266788 7.259681
2 0.579995 15.782458
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.853748980051805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5691 %
Double Excitation Contribution : 7.4309 %
||T1||/||T2|| : 3.5295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.945859 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056192 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098772 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.158513 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192426
Printed all double excitations greater than 0.054519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4443 %
Double Excitation Contribution : 6.5557 %
||T1||/||T2|| : 3.7754
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 | 49 | | 0.931886 |
| 5 2 | 3 1 | 51 | | 0.222901 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.061265 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.086894 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.062653 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193333
Printed all double excitations greater than 0.051208
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268416 7.303964
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268409 7.303779
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.165334719145449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7603 %
Double Excitation Contribution : 7.2397 %
||T1||/||T2|| : 3.5795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.946796 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.055524 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.097050 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.156092 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192624
Printed all double excitations greater than 0.053813
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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= 0.721391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2216467727 6.0313154906
2 0.5570096423 15.1570033865
3 0.6474940035 17.6192081042
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.212096879920324
@@ 6 2 -108.876734010268137
@@ 6 3 -108.786249649063478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3678 %
Double Excitation Contribution (+/-): 0.2993 % / 1.3329 %
||T1||/||T2|| : 7.7632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.972218 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058500 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033106 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030457 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2125 %
Double Excitation Contribution (+/-): 0.2872 % / 1.5003 %
||T1||/||T2|| : 7.4125
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 | 49 | | 0.913198 |
| 5 2 | 3 1 | 51 | | 0.332066 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.048463 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.036866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3398 %
Double Excitation Contribution (+/-): 15.2433 % / 69.4169 %
||T1||/||T2|| : 0.4257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.220830 |
| 5 2 | 1 1 | 49 | | 0.089210 |
| 6 1 | 1 2 | 17 | | -0.278980 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.512020 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.367826 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.580094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.078332
Printed all double excitations greater than 0.184022
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= 0.647494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222126 6.044352
2 0.557958 15.182808
3 0.650509 17.701250
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= 0.650509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222113 6.043993
2 0.557928 15.181996
3 0.650391 17.698045
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= 0.650391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222113 6.044006
2 0.557929 15.182027
3 0.650395 17.698158
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.783348282083594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3775 %
Double Excitation Contribution (+/-): 0.2976 % / 1.3249 %
||T1||/||T2|| : 7.7868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.972241 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058249 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033078 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030328 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2337 %
Double Excitation Contribution (+/-): 0.2847 % / 1.4816 %
||T1||/||T2|| : 7.4575
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 | 49 | | 0.913015 |
| 5 2 | 3 1 | 51 | | 0.332642 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.047654 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.036540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8434 %
Double Excitation Contribution (+/-): 14.9826 % / 69.1740 %
||T1||/||T2|| : 0.4339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.225431 |
| 5 2 | 1 1 | 49 | | 0.084578 |
| 6 1 | 1 2 | 17 | | -0.285126 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.509050 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.364459 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.580516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.079608
Printed all double excitations greater than 0.183474
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= 0.557929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222668 6.059102
2 0.559013 15.211529
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= 0.559013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222664 6.058990
2 0.559004 15.211265
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.874739914234169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3885 %
Double Excitation Contribution (+/-): 0.2955 % / 1.3160 %
||T1||/||T2|| : 7.8138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.972265 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057966 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033045 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030172 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2574 %
Double Excitation Contribution (+/-): 0.2821 % / 1.4605 %
||T1||/||T2|| : 7.5090
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 | 49 | | 0.912776 |
| 5 2 | 3 1 | 51 | | 0.333303 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.046793 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.036081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026402
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224413 6.106596
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224408 6.106459
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.209335389956109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4246 %
Double Excitation Contribution (+/-): 0.2889 % / 1.2864 %
||T1||/||T2|| : 7.9043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.972362 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057020 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032887 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025103
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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= 0.748623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2657690066 7.2319425497
2 0.5777339609 15.7209407813
3 0.6891466028 18.7526329871
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.167974646012425
@@ 7 2 -108.856009691706916
@@ 7 3 -108.744597049763073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4391 %
Double Excitation Contribution : 7.5609 %
||T1||/||T2|| : 3.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.945221 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056628 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.160148 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.099932 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.062069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.192290
Printed all double excitations greater than 0.054994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3094 %
Double Excitation Contribution : 6.6906 %
||T1||/||T2|| : 3.7345
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 | 57 | | 0.931258 |
| 5 3 | 3 1 | 59 | | 0.222266 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.061528 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.089584 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.063051 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193194
Printed all double excitations greater than 0.051732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5154 %
Double Excitation Contribution : 67.4846 %
||T1||/||T2|| : 0.6941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.165079 |
| 5 3 | 1 1 | 57 | | -0.145543 |
| 7 1 | 1 2 | 17 | | 0.476319 |
| 7 1 | 1 3 | 33 | | -0.126342 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.591752 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.195452 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.447968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.114045
Printed all double excitations greater than 0.164298
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= 0.689147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266141 7.242076
2 0.578577 15.743872
3 0.691341 18.812359
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= 0.691341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266129 7.241736
2 0.578549 15.743124
3 0.691265 18.810278
Converged root to diff. 0.000076 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.742478632165145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4856 %
Double Excitation Contribution : 7.5144 %
||T1||/||T2|| : 3.5083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.945448 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056467 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.159568 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.099519 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192339
Printed all double excitations greater than 0.054825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3589 %
Double Excitation Contribution : 6.6411 %
||T1||/||T2|| : 3.7494
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 | 57 | | 0.931490 |
| 5 3 | 3 1 | 59 | | 0.222495 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.061441 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.088595 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.062907 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193245
Printed all double excitations greater than 0.051541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.9847 %
Double Excitation Contribution : 67.0153 %
||T1||/||T2|| : 0.7016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.167025 |
| 5 3 | 1 1 | 57 | | -0.145346 |
| 7 1 | 1 2 | 17 | | 0.479130 |
| 7 1 | 1 3 | 33 | | -0.125483 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.589704 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.194207 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.446324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.114865
Printed all double excitations greater than 0.163726
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= 0.578549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266796 7.259888
2 0.580011 15.782906
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= 0.580011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266788 7.259681
2 0.579995 15.782458
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.853748980051790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5691 %
Double Excitation Contribution : 7.4309 %
||T1||/||T2|| : 3.5295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.945859 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056192 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.158513 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098772 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.192426
Printed all double excitations greater than 0.054519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4443 %
Double Excitation Contribution : 6.5557 %
||T1||/||T2|| : 3.7754
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 | 57 | | 0.931886 |
| 5 3 | 3 1 | 59 | | 0.222901 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.061265 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.086894 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.062653 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.056057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193333
Printed all double excitations greater than 0.051208
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268416 7.303964
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268409 7.303779
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.165334719145449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7603 %
Double Excitation Contribution : 7.2397 %
||T1||/||T2|| : 3.5795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.946796 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.055524 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.156092 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.097050 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.192624
Printed all double excitations greater than 0.053813
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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= 0.721391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2216467727 6.0313154906
2 0.5570096423 15.1570033865
3 0.6474940035 17.6192081042
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.212096879920338
@@ 7 2 -108.876734010268123
@@ 7 3 -108.786249649063492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3678 %
Double Excitation Contribution (+/-): 0.2993 % / 1.3329 %
||T1||/||T2|| : 7.7632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.972218 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033106 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030457 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058500 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2125 %
Double Excitation Contribution (+/-): 0.2872 % / 1.5003 %
||T1||/||T2|| : 7.4125
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 | 57 | | 0.913198 |
| 5 3 | 3 1 | 59 | | 0.332066 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.048463 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.036866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.026739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3398 %
Double Excitation Contribution (+/-): 15.2433 % / 69.4169 %
||T1||/||T2|| : 0.4257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.220830 |
| 5 3 | 1 1 | 57 | | 0.089210 |
| 7 1 | 1 2 | 17 | | -0.278980 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.512020 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.367826 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.580094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.078332
Printed all double excitations greater than 0.184022
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= 0.647494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222126 6.044352
2 0.557958 15.182808
3 0.650509 17.701250
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= 0.650509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222113 6.043993
2 0.557928 15.181996
3 0.650391 17.698045
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= 0.650391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222113 6.044006
2 0.557929 15.182027
3 0.650395 17.698158
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.783348282083608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3775 %
Double Excitation Contribution (+/-): 0.2976 % / 1.3249 %
||T1||/||T2|| : 7.7868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.972241 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033078 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030328 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058249 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2337 %
Double Excitation Contribution (+/-): 0.2847 % / 1.4816 %
||T1||/||T2|| : 7.4575
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 | 57 | | 0.913015 |
| 5 3 | 3 1 | 59 | | 0.332642 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.047654 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.036540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8434 %
Double Excitation Contribution (+/-): 14.9826 % / 69.1740 %
||T1||/||T2|| : 0.4339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.225431 |
| 5 3 | 1 1 | 57 | | 0.084578 |
| 7 1 | 1 2 | 17 | | -0.285126 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.509050 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.364459 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.580516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.079608
Printed all double excitations greater than 0.183474
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= 0.557929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222668 6.059102
2 0.559013 15.211529
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= 0.559013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222664 6.058990
2 0.559004 15.211265
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.874739914234169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3885 %
Double Excitation Contribution (+/-): 0.2955 % / 1.3160 %
||T1||/||T2|| : 7.8138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.972265 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033045 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030172 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057966 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198382
Printed all double excitations greater than 0.025389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2574 %
Double Excitation Contribution (+/-): 0.2821 % / 1.4605 %
||T1||/||T2|| : 7.5090
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 | 57 | | 0.912776 |
| 5 3 | 3 1 | 59 | | 0.333303 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.046793 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.036081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026402
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224413 6.106596
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224408 6.106459
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.209335389956124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4246 %
Double Excitation Contribution (+/-): 0.2889 % / 1.2864 %
||T1||/||T2|| : 7.9043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.972362 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032887 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029665 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025103
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
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= 0.769461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2530109760 6.8847788775
2 0.2705867634 7.3630403797
3 0.7480006482 20.3541330284
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.180732676602972
@@ 8 2 -109.163156889259881
@@ 8 3 -108.685743004378551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2356 %
Double Excitation Contribution : 2.7644 %
||T1||/||T2|| : 5.9308
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 | 41 | | -0.686059 |
| 7 2 | 1 1 | 25 | | 0.686059 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006777 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006777 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008525 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008525 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011738 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007960 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009532 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008023 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011062 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007503 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.021497 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013423 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012136 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011183 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007191 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015145 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020800 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013557 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011183 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.008889 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012478 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008726 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011062 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007503 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015145 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020800 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013557 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011183 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.008889 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.021497 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013423 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012136 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011183 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007191 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012478 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008726 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009532 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008023 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011738 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007960 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008769 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020650 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007801 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010721 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020650 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007801 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010721 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008773 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008005 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008680 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006780 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009625 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013247 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007691 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013247 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007691 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008332 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008332 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009130 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009130 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021552 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021552 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014154 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.014154 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008797 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008769 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020650 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007801 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010721 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020650 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007801 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010721 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013247 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007691 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008773 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008005 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008680 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006780 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009625 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013247 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007691 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021552 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008332 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009130 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008332 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009130 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014154 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021552 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.014154 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008797 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011062 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009797 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011183 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012604 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009070 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014810 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007503 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.009008 |
| 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | 0.006665 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006821 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009720 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012478 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008726 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009427 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007386 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017174 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011183 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007624 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008042 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011062 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017174 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011183 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007624 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007503 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006821 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009720 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012478 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009797 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011183 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008726 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009427 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014810 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.009008 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008042 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012604 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009070 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007386 |
| 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | -0.006665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197216
Printed all double excitations greater than 0.006651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7441 %
Double Excitation Contribution : 4.2559 %
||T1||/||T2|| : 4.7431
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 | 41 | | 0.682651 |
| 7 2 | 1 1 | 25 | | 0.682651 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064785 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.054094 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.064785 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.054094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195698
Printed all double excitations greater than 0.041259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4894 %
Double Excitation Contribution : 13.5106 %
||T1||/||T2|| : 2.5301
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 | 42 | | 0.645348 |
| 7 2 | 2 1 | 26 | | 0.645380 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.092046 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.092049 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.082466 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.082469 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.116177 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.088269 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.088266 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.116173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.185999
Printed all double excitations greater than 0.073513
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= 0.748001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253352 6.894067
2 0.270944 7.372764
3 0.748315 20.362676
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= 0.748315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253348 6.893939
2 0.270939 7.372629
3 0.748310 20.362563
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.685433213959712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2342 %
Double Excitation Contribution : 2.7658 %
||T1||/||T2|| : 5.9292
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 | 41 | | -0.686041 |
| 7 2 | 1 1 | 25 | | 0.686041 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006783 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006783 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008532 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008532 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011738 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007963 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009532 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008025 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011060 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007501 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.021521 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013468 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012166 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011182 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007213 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015166 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.020837 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013582 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011182 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.008908 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012475 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008725 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011060 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007501 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015166 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.020837 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013582 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011182 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.008908 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.021521 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013468 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012166 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011182 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007213 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012475 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008725 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009532 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008025 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011738 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007963 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008770 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020645 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007801 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010721 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020645 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007801 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010721 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008769 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007999 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008680 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006781 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009623 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013243 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007693 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013243 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007693 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008332 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008332 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009131 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009131 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021548 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021548 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014154 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.014154 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008794 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008770 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020645 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007802 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010721 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020645 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007802 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010721 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013243 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007693 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008769 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007999 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008680 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006781 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009623 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013243 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007693 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021548 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008332 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009131 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008332 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009131 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014154 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021548 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.014154 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008794 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011060 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009840 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011182 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012593 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009067 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014799 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007501 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.009005 |
| 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | 0.006662 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006805 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009697 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012475 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008725 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009416 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007384 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017209 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011182 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007645 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008038 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011060 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017209 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011182 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007645 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007501 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006805 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009697 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012475 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009840 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011182 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008725 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009416 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014799 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.009005 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008038 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012593 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009067 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007384 |
| 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | -0.006662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197215
Printed all double excitations greater than 0.006652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7471 %
Double Excitation Contribution : 4.2529 %
||T1||/||T2|| : 4.7448
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 | 41 | | 0.682642 |
| 7 2 | 1 1 | 25 | | 0.682642 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.064625 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.054033 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.064625 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.054033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195701
Printed all double excitations greater than 0.041245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5547 %
Double Excitation Contribution : 13.4453 %
||T1||/||T2|| : 2.5372
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 | 42 | | 0.645579 |
| 7 2 | 2 1 | 26 | | 0.645608 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.091895 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.091898 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.082011 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.082014 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.115841 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.088056 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.088052 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.115837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.186070
Printed all double excitations greater than 0.073336
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= 0.270939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259226 7.053897
2 0.277082 7.539786
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= 0.277082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259169 7.052359
2 0.277019 7.538075
Converged root to diff. 0.000063 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.156724475134538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2146 %
Double Excitation Contribution : 2.7854 %
||T1||/||T2|| : 5.9077
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 | 41 | | -0.685629 |
| 7 2 | 1 1 | 25 | | 0.685629 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006823 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006823 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008573 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008573 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011824 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008027 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009564 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008066 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011005 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007421 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.022141 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.014110 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012673 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011145 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007503 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015622 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021316 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014001 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011145 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009145 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012404 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008702 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011005 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007421 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015622 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021316 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014001 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011145 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009145 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.022141 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.014110 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012673 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011145 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007503 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012404 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008702 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009564 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008066 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011824 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008027 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008773 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020528 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007795 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010709 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020528 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007795 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010709 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008683 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007851 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008645 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006777 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009591 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013111 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007704 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013111 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007704 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008326 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008326 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009150 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009150 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021426 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021426 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014139 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.014139 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008754 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008773 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020528 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007795 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010709 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020528 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007795 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010709 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013111 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007704 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008683 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007851 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008645 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006777 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009591 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013111 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007704 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021426 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008326 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009150 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008326 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009150 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014139 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021426 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.014139 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008754 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011005 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010556 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011145 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012411 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009011 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014671 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007421 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008973 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009201 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012404 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008702 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009190 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007384 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017762 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011145 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007923 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007947 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011005 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017762 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011145 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007923 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007421 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009201 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012404 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010556 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011145 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008702 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009190 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014671 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008973 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007947 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012411 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009011 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197195
Printed all double excitations greater than 0.006676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8065 %
Double Excitation Contribution : 4.1935 %
||T1||/||T2|| : 4.7798
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 | 41 | | 0.682525 |
| 7 2 | 1 1 | 25 | | 0.682525 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.061774 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.053019 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.061774 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.053019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195762
Printed all double excitations greater than 0.040956
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259339 7.056960
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.259339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259337 7.056918
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.174406688505570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2144 %
Double Excitation Contribution : 2.7856 %
||T1||/||T2|| : 5.9075
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 | 41 | | -0.685625 |
| 7 2 | 1 1 | 25 | | 0.685625 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | 0.006824 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | -0.006824 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | 0.008575 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | -0.008575 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011824 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008028 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009564 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008066 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011004 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007420 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.022149 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.014120 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012682 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011144 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007510 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.015627 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.021323 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014009 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011144 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009151 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012403 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008702 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011004 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007420 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.015627 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.021323 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014009 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011144 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009151 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.022149 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.014120 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012682 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011144 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007510 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012403 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008702 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009564 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008066 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011824 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008028 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008774 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020525 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.007794 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.010709 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020525 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.007794 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010709 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008681 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007849 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008644 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006777 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.009590 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013108 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.007704 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013108 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007704 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008325 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008325 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009149 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.009149 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021424 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021424 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.014139 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.014139 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008753 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008774 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020525 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.007794 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010709 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020525 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.007794 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.010709 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013108 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.007704 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008681 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007849 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008644 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006777 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.009590 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013108 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007704 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021424 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008325 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.009149 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008325 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009149 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.014139 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021424 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.014139 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008753 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011004 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010566 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011144 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012405 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009010 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014666 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.007420 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008971 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009195 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012403 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008702 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009187 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007382 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017770 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011144 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.007929 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007946 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011004 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017770 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011144 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.007929 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007420 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009195 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012403 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010566 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011144 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008702 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009187 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014666 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008971 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007946 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012405 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009010 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197195
Printed all double excitations greater than 0.006676
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
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= 0.765541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2157317704 5.8703600910
2 0.2449034987 6.6641631978
3 0.6808506356 18.5268882354
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.218011882196947
@@ 8 2 -109.188840153901722
@@ 8 3 -108.752893016993241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2796 %
Double Excitation Contribution (+/-): 0.1165 % / 0.6038 %
||T1||/||T2|| : 11.7397
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 | 41 | | 0.689902 |
| 7 2 | 1 1 | 25 | | 0.689902 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003510 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003464 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003510 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003464 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003569 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003569 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004513 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004513 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005820 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004205 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005760 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006146 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004538 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011419 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008225 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007100 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004071 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005616 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011419 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004437 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008225 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004613 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007100 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004071 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005760 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006146 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004538 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005820 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004205 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004420 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010625 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004006 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005520 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004024 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003858 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004647 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003898 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004184 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004907 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006554 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003806 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004575 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004435 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003742 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010701 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003933 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004144 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004878 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004157 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004592 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003456 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003783 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005619 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003940 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.011222 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003496 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004614 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010663 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007026 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004143 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004420 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004024 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003858 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010625 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.004006 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005520 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006554 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003806 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004647 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003898 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004184 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004907 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004575 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004435 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003742 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010663 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004144 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004157 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004878 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004592 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003456 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007026 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010701 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003933 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003783 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005619 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003940 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.011222 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003496 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004614 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004143 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004996 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005654 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004390 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005772 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003570 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007082 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003705 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004350 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004544 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006322 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004356 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004749 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003654 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005635 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005731 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004077 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004996 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005654 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005635 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005731 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003705 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004544 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006322 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005616 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004437 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004390 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004613 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005772 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004356 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004749 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007082 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004350 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004077 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003570 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.003395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7626 %
Double Excitation Contribution (+/-): 0.1417 % / 1.0957 %
||T1||/||T2|| : 8.9338
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 | 41 | | -0.690970 |
| 7 2 | 1 1 | 25 | | 0.690970 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033371 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.027525 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033371 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.027525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8660 %
Double Excitation Contribution (+/-): 0.7761 % / 96.3578 %
||T1||/||T2|| : 0.1718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | -0.077068 |
| 6 3 | 2 1 | 42 | | -0.036402 |
| 7 2 | 2 1 | 26 | | -0.036403 |
| 8 1 | 1 3 | 17 | | 0.129763 |
| 8 1 | 2 3 | 18 | | 0.048700 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.668251 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.668251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.033859
Printed all double excitations greater than 0.197113
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= 0.680851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216711 5.897009
2 0.246112 6.697036
3 0.683987 18.612242
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= 0.683987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216679 5.896126
2 0.246074 6.696015
3 0.683875 18.609177
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= 0.683875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216680 5.896157
2 0.246075 6.696052
3 0.683879 18.609282
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.749865096135039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2807 %
Double Excitation Contribution (+/-): 0.1160 % / 0.6034 %
||T1||/||T2|| : 11.7481
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 | 41 | | 0.689829 |
| 7 2 | 1 1 | 25 | | 0.689829 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003516 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003469 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003516 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003469 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003572 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003572 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004516 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004516 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005812 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004204 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005802 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006197 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004570 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011427 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008260 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007125 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004089 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005555 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011427 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004413 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008260 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004581 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007125 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004089 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005802 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006197 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004570 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005812 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004204 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004420 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010606 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004005 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005518 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004025 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003855 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004640 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003886 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004182 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004905 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006536 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003807 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004562 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004418 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003741 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010666 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003924 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004147 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004882 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004154 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004592 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003454 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003735 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005592 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003887 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.011192 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003489 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004606 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010643 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007022 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004139 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004420 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004025 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003855 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010606 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.004005 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005518 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006536 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003807 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004640 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003886 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004182 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004905 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004562 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004418 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003741 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010643 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004147 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004154 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004882 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004592 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003454 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007022 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010666 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003924 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003735 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005592 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003887 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.011192 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003489 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004606 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004139 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004988 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005646 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004438 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005770 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003554 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007056 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003696 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004340 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004504 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006312 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004354 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004728 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003650 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005551 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005777 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004066 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004988 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005646 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005551 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005777 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003696 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004504 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006312 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005555 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004413 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004438 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004581 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005770 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004354 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004728 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007056 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004340 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004066 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003554 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.003393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7700 %
Double Excitation Contribution (+/-): 0.1411 % / 1.0889 %
||T1||/||T2|| : 8.9609
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 | 41 | | -0.690923 |
| 7 2 | 1 1 | 25 | | 0.690923 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032992 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.027400 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032992 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.027400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9326 %
Double Excitation Contribution (+/-): 0.7696 % / 96.2978 %
||T1||/||T2|| : 0.1738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | -0.078287 |
| 6 3 | 2 1 | 42 | | -0.037685 |
| 7 2 | 2 1 | 26 | | -0.037685 |
| 8 1 | 1 3 | 17 | | 0.130787 |
| 8 1 | 2 3 | 18 | | 0.048806 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.667957 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.667957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.034249
Printed all double excitations greater than 0.197046
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= 0.246075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220562 6.001790
2 0.250872 6.826571
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= 0.250872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220530 6.000923
2 0.250835 6.825561
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.182908893071939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2862 %
Double Excitation Contribution (+/-): 0.1137 % / 0.6001 %
||T1||/||T2|| : 11.7936
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 | 41 | | 0.689549 |
| 7 2 | 1 1 | 25 | | 0.689549 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003540 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003491 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003540 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003491 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003581 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003581 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004523 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004523 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005778 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004197 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003388 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003388 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005952 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006365 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004679 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011439 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008365 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007204 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004147 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005301 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011439 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004321 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008365 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004447 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007204 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004147 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005952 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006365 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004679 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005778 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004197 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004420 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010522 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003999 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005506 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004022 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003841 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004599 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003828 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004173 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004890 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006454 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003808 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004496 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004341 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003732 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010512 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003881 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004152 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004891 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004137 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004585 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003443 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003539 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005485 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003676 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.011057 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003455 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004567 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010555 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007005 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004119 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004420 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004022 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003841 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010522 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003999 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005506 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006454 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003808 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004599 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003828 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004173 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004890 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004496 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004341 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003732 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010555 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004152 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004137 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004891 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004585 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003443 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007005 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010512 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003881 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003539 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005485 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003676 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.011057 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003455 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004567 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004119 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004953 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005606 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004600 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005760 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003492 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006950 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003652 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004301 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004343 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006266 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004344 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004631 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003630 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005218 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005927 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004016 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004953 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005606 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005218 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005927 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003652 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004343 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006266 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005301 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004321 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004600 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004447 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005760 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004344 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004631 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006950 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004301 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004016 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003492 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.003380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8003 %
Double Excitation Contribution (+/-): 0.1386 % / 1.0611 %
||T1||/||T2|| : 9.0750
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 | 41 | | -0.690753 |
| 7 2 | 1 1 | 25 | | 0.690753 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.031529 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.026882 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.031529 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.026882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021906
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220743 6.006724
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220742 6.006686
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.213001983896007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2865 %
Double Excitation Contribution (+/-): 0.1136 % / 0.5999 %
||T1||/||T2|| : 11.7963
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 | 41 | | 0.689540 |
| 7 2 | 1 1 | 25 | | 0.689540 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003541 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003492 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003541 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003492 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.003582 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.003582 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004524 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004524 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005776 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004196 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003388 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003388 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005958 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006371 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004684 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011439 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008368 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.007207 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004150 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005286 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011439 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004319 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008368 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004440 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007207 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004150 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005958 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006371 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004684 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005776 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004196 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004420 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010519 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003999 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005505 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004021 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003840 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004598 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003825 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004173 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004889 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006450 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003809 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004492 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004338 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003732 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.010506 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003879 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.004153 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004892 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004135 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004585 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | 0.003442 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003532 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005481 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003668 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.011052 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003453 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.004565 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010552 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007004 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004118 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004420 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004021 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003840 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010519 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003999 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005505 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006450 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003809 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004598 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003825 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004173 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004889 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004492 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004338 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003732 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010552 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.004153 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004135 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004892 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004585 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | -0.003442 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007004 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.010506 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003879 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003532 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005481 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003668 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.011052 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003453 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004565 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004118 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004951 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005605 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004605 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005760 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003488 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006944 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003650 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004298 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004336 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.006264 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004343 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004625 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003628 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005202 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005932 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004013 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004951 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005605 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005202 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005932 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003650 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004336 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.006264 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005286 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004319 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004605 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004440 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005760 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004343 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004625 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006944 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004298 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004013 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003488 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.003379
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8987249144
Total MP2 energy: -109.4268561876
Total CC2 energy: -109.4421643075
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5595001 | 15.22477 | 122796.085 | 93.64 |
| ^1Ag | 2 | 0.6665838 | 18.13867 | 146298.224 | 96.31 |
| ^1Ag | 3 | 0.6679412 | 18.17561 | 146596.158 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5302409 | 14.42859 | 116374.430 | 97.90 |
| ^3Ag | 2 | 0.6456081 | 17.56789 | 141694.607 | 98.84 |
| ^3Ag | 3 | 0.6610352 | 17.98768 | 145080.463 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4802045 | 13.06703 | 105392.704 | 89.13 |
| ^1B3u | 2 | 0.5928426 | 16.13207 | 130113.912 | 96.55 |
| ^1B3u | 3 | 0.6298076 | 17.13794 | 138226.780 | 93.97 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3958209 | 10.77083 | 86872.636 | 97.74 |
| ^3B3u | 2 | 0.5736168 | 15.60891 | 125894.329 | 98.92 |
| ^3B3u | 3 | 0.6258518 | 17.03030 | 137358.602 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4802045 | 13.06703 | 105392.704 | 89.13 |
| ^1B2u | 2 | 0.5928426 | 16.13207 | 130113.912 | 96.55 |
| ^1B2u | 3 | 0.6298076 | 17.13794 | 138226.780 | 93.97 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3958209 | 10.77083 | 86872.636 | 97.74 |
| ^3B2u | 2 | 0.5736168 | 15.60891 | 125894.329 | 98.92 |
| ^3B2u | 3 | 0.6258518 | 17.03030 | 137358.602 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6665837 | 18.13866 | 146298.205 | 95.60 |
| ^1B1g | 2 | 0.6721868 | 18.29113 | 147527.950 | 95.97 |
| ^1B1g | 3 | 0.9616649 | 26.16823 | 211061.045 | 93.96 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6610365 | 17.98772 | 145080.733 | 98.85 |
| ^3B1g | 2 | 0.6723819 | 18.29644 | 147570.761 | 98.70 |
| ^3B1g | 3 | 0.9588517 | 26.09168 | 210443.614 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3134305 | 8.52888 | 68790.044 | 97.46 |
| ^1B1u | 2 | 0.4784521 | 13.01935 | 105008.107 | 96.91 |
| ^1B1u | 3 | 0.5680999 | 15.45878 | 124683.510 | 93.81 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2097567 | 5.70777 | 46036.283 | 99.44 |
| ^3B1u | 2 | 0.2515591 | 6.84527 | 55210.848 | 99.40 |
| ^3B1u | 3 | 0.5437648 | 14.79659 | 119342.579 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2770535 | 7.53901 | 60806.216 | 94.59 |
| ^1B2g | 2 | 0.6175220 | 16.80363 | 135530.406 | 96.42 |
| ^1B2g | 3 | 0.7406493 | 20.15409 | 162553.722 | 92.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2372619 | 6.45623 | 52072.974 | 98.58 |
| ^3B2g | 2 | 0.5951516 | 16.19490 | 130620.668 | 99.00 |
| ^3B2g | 3 | 0.7316060 | 19.90801 | 160568.960 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2770535 | 7.53901 | 60806.216 | 94.59 |
| ^1B3g | 2 | 0.6175220 | 16.80363 | 135530.406 | 96.42 |
| ^1B3g | 3 | 0.7406493 | 20.15409 | 162553.722 | 92.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2372619 | 6.45623 | 52072.974 | 98.58 |
| ^3B3g | 2 | 0.5951516 | 16.19490 | 130620.668 | 99.00 |
| ^3B3g | 3 | 0.7316060 | 19.90801 | 160568.960 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2897095 | 7.88340 | 63583.889 | 97.86 |
| ^1Au | 2 | 0.3134305 | 8.52888 | 68790.049 | 97.46 |
| ^1Au | 3 | 0.7923387 | 21.56063 | 173898.248 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2515581 | 6.84524 | 55210.628 | 99.40 |
| ^3Au | 2 | 0.2881345 | 7.84054 | 63238.214 | 99.22 |
| ^3Au | 3 | 0.7867537 | 21.40866 | 172672.467 | 98.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8826641711
2 ^1Ag -108.7755805469
3 ^1Ag -108.7742230595
1 ^3Ag -108.9119233831
2 ^3Ag -108.7965561698
3 ^3Ag -108.7811290729
1 ^1B3u -108.9619598124
2 ^1B3u -108.8493216993
3 ^1B3u -108.8123567520
1 ^3B3u -109.0463434482
2 ^3B3u -108.8685475314
3 ^3B3u -108.8163124593
1 ^1B2u -108.9619598124
2 ^1B2u -108.8493216993
3 ^1B2u -108.8123567520
1 ^3B2u -109.0463434482
2 ^3B2u -108.8685475314
3 ^3B2u -108.8163124593
1 ^1B1g -108.7755806319
2 ^1B1g -108.7699774996
3 ^1B1g -108.4804994190
1 ^3B1g -108.7811278424
2 ^3B1g -108.7697824414
3 ^3B1g -108.4833126403
1 ^1B1u -109.1287338028
2 ^1B1u -108.9637121620
3 ^1B1u -108.8740644311
1 ^3B1u -109.2324075650
2 ^3B1u -109.1906051728
3 ^3B1u -108.8983995026
1 ^1B2g -109.1651108005
2 ^1B2g -108.8246423357
3 ^1B2g -108.7015150471
1 ^3B2g -109.2049023796
2 ^3B2g -108.8470127463
3 ^3B2g -108.7105582897
1 ^1B3g -109.1651108005
2 ^1B3g -108.8246423357
3 ^1B3g -108.7015150471
1 ^3B3g -109.2049023796
2 ^3B3g -108.8470127463
3 ^3B3g -108.7105582897
1 ^1Au -109.1524547896
2 ^1Au -109.1287337803
3 ^1Au -108.6498255842
1 ^3Au -109.1906061766
2 ^3Au -109.1540297989
3 ^3Au -108.6554106505
Total SCF energy: -108.8987249144
Total RSTAR energy: -109.4421643075
Total CCSD energy: -109.4020527403
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5419835 | 14.74812 | 118951.620 | 6.80 |
| ^1Ag | 2 | 0.5716895 | 15.55646 | 125471.349 | 90.96 |
| ^1Ag | 3 | 0.6279877 | 17.08841 | 137827.368 | 83.32 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5399517 | 14.69283 | 118505.692 | 98.38 |
| ^3Ag | 2 | 0.5426192 | 14.76542 | 119091.137 | 2.21 |
| ^3Ag | 3 | 0.6266254 | 17.05134 | 137528.380 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4607756 | 12.53834 | 101128.549 | 76.65 |
| ^1B3u | 2 | 0.5753448 | 15.65593 | 126273.588 | 95.72 |
| ^1B3u | 3 | 0.6355831 | 17.29510 | 139494.373 | 87.36 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3883107 | 10.56647 | 85224.349 | 97.31 |
| ^3B3u | 2 | 0.5564243 | 15.14108 | 122121.017 | 98.77 |
| ^3B3u | 3 | 0.5782358 | 15.73460 | 126908.082 | 29.74 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4607756 | 12.53834 | 101128.549 | 76.65 |
| ^1B2u | 2 | 0.5753448 | 15.65593 | 126273.588 | 95.72 |
| ^1B2u | 3 | 0.6355831 | 17.29510 | 139494.373 | 87.36 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3883107 | 10.56647 | 85224.349 | 97.31 |
| ^3B2u | 2 | 0.5564243 | 15.14108 | 122121.017 | 98.77 |
| ^3B2u | 3 | 0.5782358 | 15.73460 | 126908.082 | 29.74 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6056124 | 16.47955 | 132916.567 | 0.03 |
| ^1B1g | 2 | 0.6279882 | 17.08843 | 137827.471 | 75.55 |
| ^1B1g | 3 | 0.6435463 | 17.51179 | 141242.093 | 86.93 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5426190 | 14.76541 | 119091.108 | 2.21 |
| ^3B1g | 2 | 0.5987782 | 16.29358 | 131416.622 | 21.66 |
| ^3B1g | 3 | 0.6365764 | 17.32213 | 139712.377 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2840606 | 7.72968 | 62344.096 | 96.09 |
| ^1B1u | 2 | 0.4753232 | 12.93420 | 104321.378 | 96.33 |
| ^1B1u | 3 | 0.5817534 | 15.83032 | 127680.111 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1719495 | 4.67898 | 37738.558 | 99.41 |
| ^3B1u | 2 | 0.2217277 | 6.03352 | 48663.598 | 99.34 |
| ^3B1u | 3 | 0.5505155 | 14.98029 | 120824.192 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2718829 | 7.39831 | 59671.393 | 94.26 |
| ^1B2g | 2 | 0.5980791 | 16.27456 | 131263.197 | 95.23 |
| ^1B2g | 3 | 0.7486231 | 20.37107 | 164303.778 | 84.91 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2268172 | 6.17201 | 49780.620 | 98.71 |
| ^3B2g | 2 | 0.5740271 | 15.62007 | 125984.389 | 98.79 |
| ^3B2g | 3 | 0.7213914 | 19.63006 | 158327.112 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2718829 | 7.39831 | 59671.393 | 94.26 |
| ^1B3g | 2 | 0.5980791 | 16.27456 | 131263.197 | 95.23 |
| ^1B3g | 3 | 0.7486231 | 20.37107 | 164303.778 | 84.91 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2268172 | 6.17201 | 49780.620 | 98.71 |
| ^3B3g | 2 | 0.5740271 | 15.62007 | 125984.389 | 98.79 |
| ^3B3g | 3 | 0.7213914 | 19.63006 | 158327.112 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2646185 | 7.20063 | 58077.038 | 97.24 |
| ^1Au | 2 | 0.2840608 | 7.72969 | 62344.134 | 96.09 |
| ^1Au | 3 | 0.7694612 | 20.93811 | 168877.221 | 91.65 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2217271 | 6.03350 | 48663.480 | 99.34 |
| ^3Au | 2 | 0.2569071 | 6.99080 | 56384.597 | 98.95 |
| ^3Au | 3 | 0.7655409 | 20.83143 | 168016.809 | 97.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8600692749
2 ^1Ag -108.8303632041
3 ^1Ag -108.7740650412
1 ^3Ag -108.8621010752
2 ^3Ag -108.8594335883
3 ^3Ag -108.7754273286
1 ^1B3u -108.9412771637
2 ^1B3u -108.8267079356
3 ^1B3u -108.7664696065
1 ^3B3u -109.0137420323
2 ^3B3u -108.8456284422
3 ^3B3u -108.8238169677
1 ^1B2u -108.9412771637
2 ^1B2u -108.8267079356
3 ^1B2u -108.7664696065
1 ^3B2u -109.0137420323
2 ^3B2u -108.8456284422
3 ^3B2u -108.8238169677
1 ^1B1g -108.7964402961
2 ^1B1g -108.7740645692
3 ^1B1g -108.7585064050
1 ^3B1g -108.8594337208
2 ^3B1g -108.8032745453
3 ^3B1g -108.7654763078
1 ^1B1u -109.1179921355
2 ^1B1u -108.9267295653
3 ^1B1u -108.8202993448
1 ^3B1u -109.2301032144
2 ^3B1u -109.1803250704
3 ^3B1u -108.8515372113
1 ^1B2g -109.1301698651
2 ^1B2g -108.8039736025
3 ^1B2g -108.6534296364
1 ^3B2g -109.1752355425
2 ^3B2g -108.8280256229
3 ^3B2g -108.6806613327
1 ^1B3g -109.1301698651
2 ^1B3g -108.8039736025
3 ^1B3g -108.6534296364
1 ^3B3g -109.1752355425
2 ^3B3g -108.8280256229
3 ^3B3g -108.6806613327
1 ^1Au -109.1374342819
2 ^1Au -109.1179919629
3 ^1Au -108.6325914990
1 ^3Au -109.1803256086
2 ^3Au -109.1451456095
3 ^3Au -108.6365118245
Total SCF energy: -108.8987249144
Total RSTAR energy: -109.4020527403
Total CC3 energy: -109.4337436526
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4515909 | 12.28841 | 99112.745 | 1.97 |
| ^1Ag | 2 | 0.5591886 | 15.21630 | 122727.711 | 86.95 |
| ^1Ag | 3 | 0.5663661 | 15.41160 | 124302.983 | 3.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4542664 | 12.36122 | 99699.952 | 0.78 |
| ^3Ag | 2 | 0.5309266 | 14.44725 | 116524.914 | 97.90 |
| ^3Ag | 3 | 0.6032150 | 16.41432 | 132390.396 | 85.32 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4311895 | 11.73326 | 94635.156 | 53.03 |
| ^1B3u | 2 | 0.5564423 | 15.14157 | 122124.970 | 93.52 |
| ^1B3u | 3 | 0.5608681 | 15.26200 | 123096.328 | 37.28 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3822763 | 10.40227 | 83899.960 | 94.78 |
| ^3B3u | 2 | 0.4706494 | 12.80702 | 103295.608 | 5.72 |
| ^3B3u | 3 | 0.5207462 | 14.17022 | 114290.571 | 20.61 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4311895 | 11.73326 | 94635.156 | 53.03 |
| ^1B2u | 2 | 0.5564423 | 15.14157 | 122124.970 | 93.52 |
| ^1B2u | 3 | 0.5608681 | 15.26200 | 123096.328 | 37.28 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3822763 | 10.40227 | 83899.960 | 94.78 |
| ^3B2u | 2 | 0.4706494 | 12.80702 | 103295.608 | 5.72 |
| ^3B2u | 3 | 0.5207462 | 14.17022 | 114290.571 | 20.61 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5187851 | 14.11686 | 113860.159 | 0.03 |
| ^1B1g | 2 | 0.5663657 | 15.41160 | 124302.905 | 1.82 |
| ^1B1g | 3 | 0.5852552 | 15.92560 | 128448.660 | 16.88 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4542662 | 12.36121 | 99699.907 | 0.78 |
| ^3B1g | 2 | 0.5047633 | 13.73531 | 110782.748 | 3.19 |
| ^3B1g | 3 | 0.5515396 | 15.00816 | 121048.944 | 2.36 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2770206 | 7.53811 | 60798.999 | 95.81 |
| ^1B1u | 2 | 0.4321107 | 11.75833 | 94837.345 | 96.14 |
| ^1B1u | 3 | 0.5704984 | 15.52405 | 125209.920 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1748130 | 4.75690 | 38367.009 | 99.33 |
| ^3B1u | 2 | 0.2207422 | 6.00670 | 48447.311 | 99.29 |
| ^3B1u | 3 | 0.5414054 | 14.73239 | 118824.754 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2684089 | 7.30378 | 58908.951 | 92.76 |
| ^1B2g | 2 | 0.5799947 | 15.78246 | 127294.116 | 93.44 |
| ^1B2g | 3 | 0.6912650 | 18.81028 | 151715.134 | 32.98 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2244083 | 6.10646 | 49251.920 | 98.42 |
| ^3B2g | 2 | 0.5590037 | 15.21127 | 122687.138 | 98.26 |
| ^3B2g | 3 | 0.6503954 | 17.69816 | 142745.283 | 15.84 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2684089 | 7.30378 | 58908.951 | 92.76 |
| ^1B3g | 2 | 0.5799947 | 15.78246 | 127294.116 | 93.44 |
| ^1B3g | 3 | 0.6912650 | 18.81028 | 151715.134 | 32.98 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2244083 | 6.10646 | 49251.920 | 98.42 |
| ^3B3g | 2 | 0.5590037 | 15.21127 | 122687.138 | 98.26 |
| ^3B3g | 3 | 0.6503954 | 17.69816 | 142745.283 | 15.84 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2593370 | 7.05692 | 56917.884 | 97.21 |
| ^1Au | 2 | 0.2770192 | 7.53808 | 60798.681 | 95.81 |
| ^1Au | 3 | 0.7483104 | 20.36256 | 164235.156 | 86.55 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2207417 | 6.00669 | 48447.196 | 99.29 |
| ^3Au | 2 | 0.2508348 | 6.82556 | 55051.866 | 98.80 |
| ^3Au | 3 | 0.6838786 | 18.60928 | 150093.993 | 2.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9821527531
2 ^1Ag -108.8745550508
3 ^1Ag -108.8673775854
1 ^3Ag -108.9794772402
2 ^3Ag -108.9028170751
3 ^3Ag -108.8305286172
1 ^1B3u -109.0025541490
2 ^1B3u -108.8773013432
3 ^1B3u -108.8728755098
1 ^3B3u -109.0514673029
2 ^3B3u -108.9630942281
3 ^3B3u -108.9129974906
1 ^1B2u -109.0025541490
2 ^1B2u -108.8773013432
3 ^1B2u -108.8728755098
1 ^3B2u -109.0514673029
2 ^3B2u -108.9630942281
3 ^3B2u -108.9129974906
1 ^1B1g -108.9149585907
2 ^1B1g -108.8673779392
3 ^1B1g -108.8484884898
1 ^3B1g -108.9794774462
2 ^3B1g -108.9289803083
3 ^3B1g -108.8822040765
1 ^1B1u -109.1567230275
2 ^1B1u -109.0016329084
3 ^1B1u -108.8632452726
1 ^3B1u -109.2589306970
2 ^3B1u -109.2130014583
3 ^3B1u -108.8923382341
1 ^1B2g -109.1653347191
2 ^1B2g -108.8537489801
3 ^1B2g -108.7424786322
1 ^3B2g -109.2093353900
2 ^3B2g -108.8747399142
3 ^3B2g -108.7833482821
1 ^1B3g -109.1653347191
2 ^1B3g -108.8537489801
3 ^1B3g -108.7424786322
1 ^3B3g -109.2093353900
2 ^3B3g -108.8747399142
3 ^3B3g -108.7833482821
1 ^1Au -109.1744066885
2 ^1Au -109.1567244751
3 ^1Au -108.6854332140
1 ^3Au -109.2130019839
2 ^3Au -109.1829088931
3 ^3Au -108.7498650961
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 135093.368 35217.065
Date and time (Linux) : Sat Jan 25 19:09:20 2020
Host name : nazare021.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 37 hours 31 minutes 36 seconds
Total wall time used in DALTON: 9 hours 46 minutes 58 seconds
Date and time (Linux) : Sat Jan 25 19:09:20 2020
Host name : nazare021.cluster
Reference in New Issue Copy Permalink