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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) : Thu Jan 23 20:25:35 2020
Host name : nazare091.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.400
*******************************************************************
*********** 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 0.70000000 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 0.7000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
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: 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.842835 0.000000 1.000000 0.000000
IC 3.842835 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 131512.03 MHz ( 4.386769 cm-1)
@ Nuclear repulsion energy : 35.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.52 seconds
Total CPU time used in HERMIT: 2.66 seconds
Total wall time used in HERMIT: 0.74 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
-15.872666 -1.439216 -0.347950
Huckel EHT eigenvalues for symmetry : 2
-0.730317
Huckel EHT eigenvalues for symmetry : 3
-0.730317
Huckel EHT eigenvalues for symmetry : 5
-15.739831 -0.777219 -0.100718
Huckel EHT eigenvalues for symmetry : 6
-0.287083
Huckel EHT eigenvalues for symmetry : 7
-0.287083
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 20:25:35 2020
Host name : nazare091.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -107.301220122 5.55D+00 -1.07D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.973155
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.085543779 1.52D+00 -7.84D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.933166
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.146808744 2.08D-01 -6.13D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950392
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.150202426 5.18D-02 -3.39D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950289
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.150453881 5.36D-03 -2.51D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950505
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.150457041 6.20D-04 -3.16D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950513
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.150457080 7.71D-05 -3.88D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950514
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.150457080 1.12D-05 -6.70D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.950514
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.150457080 9.17D-07 -9.32D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.150457080499 9.17D-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 -15.59238279 -1.66717404 -0.66097795 0.30094545 0.38895816
0.78281555 1.07139085 1.21750973 1.70650876 2.54403887
2.60565201 3.04851891 3.17548039 3.53446839 5.14995713
6.60130363 6.72306051 7.37457729 7.83058578 8.73214067
9.14398724 9.86568831 9.97232398
2 B3u -0.83818174 0.31570892 1.13902999 1.25718301 2.45658818
2.75063360 3.07443062 4.11597930 7.02898673 7.12014924
8.64466055 8.65016739 8.92712919 11.35085213 14.32937894
26.45283847
3 B2u -0.83818174 0.31570892 1.13902999 1.25718301 2.45658818
2.75063360 3.07443062 4.11597930 7.02898673 7.12014924
8.64466055 8.65016739 8.92712919 11.35085213 14.32937894
26.45283847
4 B1g 0.78281555 2.54403887 3.17548039 6.72306051 7.37457729
8.73214067 9.97232398 10.25749429
5 B1u -15.52765545 -0.64364482 0.27728479 0.62124789 0.99645010
1.17811143 1.45516829 2.11334791 2.70737855 2.89232693
3.61782556 3.83447377 4.43750201 4.47544210 6.46244725
7.56527786 7.80444473 7.86838386 8.27928338 9.94239414
9.97666514 13.12454785
6 B2g 0.30533356 0.65878286 1.39470570 2.04461549 3.12039805
3.14084282 3.67945060 5.73055823 8.34482177 8.48829950
8.90113472 10.03681791 10.73507805 14.87032946 18.98127422
28.61907431
7 B3g 0.30533356 0.65878286 1.39470570 2.04461549 3.12039805
3.14084282 3.67945060 5.73055823 8.34482177 8.48829950
8.90113472 10.03681791 10.73507805 14.87032946 18.98127422
28.61907431
8 Au 1.17811143 2.89232693 4.43750201 7.80444473 7.86838386
9.97666514 13.35690874 14.91786836
E(LUMO) : 0.27728479 au (symmetry 5)
- E(HOMO) : -0.64364482 au (symmetry 5)
------------------------------------------
gap : 0.92092961 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.565 0.291
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.150457080499
@ Nuclear repulsion: 35.000000000000
@ Electronic energy: -143.150457080499
@ Final gradient norm: 0.000000916627
Date and time (Linux) : Thu Jan 23 20:25:36 2020
Host name : nazare091.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 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 0.7070 -0.0197 0.0015 -0.0917 0.0160 -0.0000 0.1068
2 N :s 0.0196 0.8191 0.1239 -0.1523 -0.0253 -0.0000 0.7334
3 N :s 0.0028 -0.0257 -0.0130 0.7505 -0.7645 -0.0000 -2.4403
4 N :s -0.0056 -0.2260 0.1306 -0.0710 -0.5597 0.0000 -0.8492
5 N :s -0.0057 -0.1991 0.2425 -2.9931 0.9676 0.0000 2.5337
6 N :pz -0.0209 -0.6087 0.8174 0.2292 0.1552 0.0000 -0.2403
7 N :pz 0.0046 0.0342 -0.0215 -0.1582 -0.1925 -0.0000 0.2355
8 N :pz 0.0101 0.2544 -0.1994 0.7026 0.5206 -0.0000 -1.5466
9 N :pz 0.0051 0.1395 -0.1032 -0.3499 -2.6356 -0.0000 -2.4889
10 N :dxx -0.0013 -0.0030 0.0041 0.0307 -0.0096 -0.0837 -0.0521
11 N :dyy -0.0013 -0.0030 0.0041 0.0307 -0.0096 0.0837 -0.0521
12 N :dzz 0.0026 0.0144 -0.0143 0.0230 -0.0010 0.0000 0.0082
13 N :dxx 0.0001 -0.0041 0.0020 0.0567 -0.0319 0.3686 -0.1235
14 N :dyy 0.0001 -0.0041 0.0020 0.0567 -0.0319 -0.3686 -0.1235
15 N :dzz -0.0096 -0.0120 0.0198 0.0884 -0.0718 -0.0000 -0.1491
16 N :dxx -0.0002 -0.0013 -0.0082 0.5399 -0.3802 -0.3079 -1.1816
17 N :dyy -0.0002 -0.0013 -0.0082 0.5399 -0.3802 0.3079 -1.1816
18 N :dzz -0.0004 0.0008 -0.0114 0.6921 0.2577 0.0000 0.8991
19 N :fxxz 0.0005 0.0005 -0.0027 -0.0090 -0.0102 0.0025 -0.0035
20 N :fyyz 0.0005 0.0005 -0.0027 -0.0090 -0.0102 -0.0025 -0.0035
21 N :fzzz -0.0001 -0.0021 0.0011 -0.0087 -0.0074 0.0000 -0.0110
22 N :fxxz -0.0000 -0.0070 0.0048 -0.0894 -0.0862 0.0004 0.0905
23 N :fyyz -0.0000 -0.0070 0.0048 -0.0894 -0.0862 -0.0004 0.0905
24 N :fzzz 0.0005 -0.0069 0.0046 -0.1033 -0.1771 0.0000 -0.1706
25 N :g500 -0.0001 -0.0000 0.0001 0.0092 -0.0066 -0.0353 -0.0219
26 N :g500 -0.0003 -0.0000 0.0002 0.0183 -0.0132 0.0000 -0.0438
27 N :g500 0.0006 0.0021 -0.0022 0.0146 -0.0021 -0.0390 -0.0142
28 N :g500 -0.0001 -0.0000 0.0001 0.0092 -0.0066 0.0353 -0.0219
29 N :g500 0.0006 0.0021 -0.0022 0.0146 -0.0021 0.0390 -0.0142
30 N :g500 0.0008 0.0025 -0.0033 0.0071 0.0075 0.0000 0.0200
Orbital 8 9 10 11 12 13
1 N :s 0.1874 -0.0824 -0.0000 0.1333 0.3447 0.0000
2 N :s 1.0885 -0.2900 -0.0000 0.1671 0.8057 0.0000
3 N :s -0.9520 1.9550 0.0000 -5.1777 -2.7672 -0.0000
4 N :s 4.0772 8.7303 -0.0000 7.0130 6.6837 0.0000
5 N :s 2.4612 -0.8276 -0.0000 2.0728 2.1344 0.0000
6 N :pz 0.5116 -0.2652 -0.0000 0.2787 -0.3439 0.0000
7 N :pz -0.4281 -6.1290 0.0000 -2.7521 0.4323 0.0000
8 N :pz 2.0010 25.7908 0.0000 9.4780 -2.1982 -0.0000
9 N :pz 1.0998 1.3477 0.0000 -1.6007 0.6852 0.0000
10 N :dxx -0.0517 0.0202 0.1743 -0.0751 -0.1323 -0.0824
11 N :dyy -0.0517 0.0202 -0.1743 -0.0751 -0.1323 0.0824
12 N :dzz -0.0602 0.0686 -0.0000 -0.0165 -0.1189 0.0000
13 N :dxx -0.1199 -0.0821 -1.1559 -0.3324 -0.2903 0.6452
14 N :dyy -0.1199 -0.0821 1.1559 -0.3324 -0.2903 -0.6452
15 N :dzz -0.2300 -0.6721 0.0000 -0.7673 -0.4367 -0.0000
16 N :dxx -0.6537 0.7693 0.2565 -1.1195 -0.9068 -0.1142
17 N :dyy -0.6537 0.7693 -0.2565 -1.1195 -0.9068 0.1142
18 N :dzz -2.3812 -4.4569 -0.0000 -0.6861 -1.6947 -0.0000
19 N :fxxz 0.0079 -0.0837 -0.0081 -0.0695 0.0473 -0.0403
20 N :fyyz 0.0079 -0.0837 0.0081 -0.0695 0.0473 0.0403
21 N :fzzz 0.0280 0.0241 -0.0000 -0.0214 0.0653 0.0000
22 N :fxxz -0.0859 -2.3364 0.1301 -1.0935 0.3882 0.3732
23 N :fyyz -0.0859 -2.3364 -0.1301 -1.0935 0.3882 -0.3732
24 N :fzzz 0.1096 -1.7662 0.0000 -1.4596 0.7182 0.0000
25 N :g500 -0.0155 0.0056 0.0882 -0.0456 -0.0389 -0.0338
26 N :g500 -0.0310 0.0111 0.0000 -0.0912 -0.0777 0.0000
27 N :g500 -0.0300 0.0420 0.0974 -0.0159 -0.0756 -0.0467
28 N :g500 -0.0155 0.0056 -0.0882 -0.0456 -0.0389 0.0338
29 N :g500 -0.0300 0.0420 -0.0974 -0.0159 -0.0756 0.0467
30 N :g500 -0.0339 -0.0377 -0.0000 0.0196 -0.0609 0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7501 -0.2361 0.2084 0.6406 -0.0000 0.0631 -0.5958
2 N :px -0.0200 0.6274 0.6836 1.8654 0.0000 0.0409 2.0879
3 N :px -0.1214 -2.7318 -4.0011 -7.1726 -0.0000 -3.0606 -8.1119
4 N :px -0.1205 1.0260 0.5289 0.5838 0.0000 0.3025 0.6905
5 N :dxz -0.0192 0.0028 -0.1585 0.0654 -0.0000 -0.2445 0.0452
6 N :dxz -0.0253 0.0299 0.7827 -0.5394 0.0000 2.2327 -0.3097
7 N :dxz -0.0213 -0.0020 -1.2230 0.6731 -0.0000 -1.3589 0.4603
8 N :fxxx -0.0005 0.0182 0.0203 0.0441 0.0141 0.0205 0.0695
9 N :fxyy -0.0005 0.0182 0.0203 0.0441 -0.0422 0.0205 0.0695
10 N :fxzz 0.0052 0.0146 0.0176 0.0484 0.0000 0.0049 0.0762
11 N :fxxx 0.0010 0.3000 0.3533 0.8537 -0.1242 0.2113 1.2624
12 N :fxyy 0.0010 0.3000 0.3533 0.8537 0.3726 0.2113 1.2624
13 N :fxzz 0.0053 0.2997 0.5723 0.7278 0.0000 1.0523 0.8414
14 N :g500 -0.0006 -0.0013 -0.0631 0.0379 -0.0024 -0.1306 0.0150
15 N :g500 -0.0006 -0.0013 -0.0631 0.0379 0.0072 -0.1306 0.0150
16 N :g500 -0.0020 0.0014 -0.0976 0.0673 -0.0000 -0.2512 0.0567
Orbital 8 9 10 11
1 N :px 0.3271 -0.9914 0.0000 1.7756
2 N :px 1.2709 0.6371 -0.0000 0.6443
3 N :px -0.1684 4.3775 -0.0000 -3.0502
4 N :px -0.1299 -0.0340 -0.0000 -0.3355
5 N :dxz 0.0672 1.2885 0.0000 -0.1426
6 N :dxz -0.1081 -6.3730 -0.0000 -1.0928
7 N :dxz 0.8983 0.9595 0.0000 0.5123
8 N :fxxx -0.0037 -0.0131 -0.0348 -0.1449
9 N :fxyy -0.0037 -0.0131 0.1045 -0.1449
10 N :fxzz 0.0338 -0.0469 -0.0000 0.2693
11 N :fxxx 0.2286 -0.4749 0.0353 0.4623
12 N :fxyy 0.2286 -0.4749 -0.1060 0.4623
13 N :fxzz -1.0910 -1.0223 0.0000 -0.2659
14 N :g500 0.0334 0.5103 0.1152 0.0887
15 N :g500 0.0334 0.5103 -0.3456 0.0887
16 N :g500 0.1276 0.9770 0.0000 0.2963
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7501 -0.2361 0.2084 0.6406 0.0000 0.0631 -0.5958
2 N :py -0.0200 0.6274 0.6836 1.8654 -0.0000 0.0409 2.0879
3 N :py -0.1214 -2.7318 -4.0011 -7.1726 -0.0000 -3.0606 -8.1119
4 N :py -0.1205 1.0260 0.5289 0.5838 -0.0000 0.3025 0.6905
5 N :dyz -0.0192 0.0028 -0.1585 0.0654 0.0000 -0.2445 0.0452
6 N :dyz -0.0253 0.0299 0.7827 -0.5394 0.0000 2.2327 -0.3097
7 N :dyz -0.0213 -0.0020 -1.2230 0.6731 -0.0000 -1.3589 0.4603
8 N :fxxy -0.0005 0.0182 0.0203 0.0441 -0.0422 0.0205 0.0695
9 N :fyyy -0.0005 0.0182 0.0203 0.0441 0.0141 0.0205 0.0695
10 N :fyzz 0.0052 0.0146 0.0176 0.0484 0.0000 0.0049 0.0762
11 N :fxxy 0.0010 0.3000 0.3533 0.8537 0.3726 0.2113 1.2624
12 N :fyyy 0.0010 0.3000 0.3533 0.8537 -0.1242 0.2113 1.2624
13 N :fyzz 0.0053 0.2997 0.5723 0.7278 0.0000 1.0523 0.8414
14 N :g500 -0.0006 -0.0013 -0.0631 0.0379 0.0072 -0.1306 0.0150
15 N :g500 -0.0006 -0.0013 -0.0631 0.0379 -0.0024 -0.1306 0.0150
16 N :g500 -0.0020 0.0014 -0.0976 0.0673 -0.0000 -0.2512 0.0567
Orbital 8 9 10 11
1 N :py 0.3271 -0.9914 -0.0000 1.7756
2 N :py 1.2709 0.6371 0.0000 0.6443
3 N :py -0.1684 4.3775 -0.0000 -3.0502
4 N :py -0.1299 -0.0340 0.0000 -0.3355
5 N :dyz 0.0672 1.2885 -0.0000 -0.1426
6 N :dyz -0.1081 -6.3730 0.0000 -1.0928
7 N :dyz 0.8983 0.9595 -0.0000 0.5123
8 N :fxxy -0.0037 -0.0131 0.1045 -0.1449
9 N :fyyy -0.0037 -0.0131 -0.0348 -0.1449
10 N :fyzz 0.0338 -0.0469 -0.0000 0.2693
11 N :fxxy 0.2286 -0.4749 -0.1060 0.4623
12 N :fyyy 0.2286 -0.4749 0.0353 0.4623
13 N :fyzz -1.0910 -1.0223 0.0000 -0.2659
14 N :g500 0.0334 0.5103 -0.3456 0.0887
15 N :g500 0.0334 0.5103 0.1152 0.0887
16 N :g500 0.1276 0.9770 -0.0000 0.2963
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1673 -0.3486 -0.1648 -0.0000 1.7186 0.9301 1.8470
2 N :dxy -0.7371 2.3117 1.2904 0.0000 -7.3859 -4.1544 -6.4315
3 N :dxy 0.6158 -0.5131 -0.2284 0.0000 0.5736 0.2912 0.4067
4 N :fxyz -0.0049 0.0163 -0.0805 -0.0000 -0.2783 0.7418 -0.0483
5 N :fxyz -0.0009 -0.2602 0.7465 0.0000 0.0437 -0.5349 0.1494
6 N :g500 0.0705 -0.1764 -0.0675 -0.1828 0.7162 0.3625 0.7630
7 N :g500 0.0705 -0.1764 -0.0675 0.1828 0.7162 0.3625 0.7630
8 N :g500 0.0779 -0.1947 -0.0933 -0.0000 0.9811 0.7246 0.2072
Orbital 8
1 N :dxy -1.7277
2 N :dxy 11.6049
3 N :dxy -0.5711
4 N :fxyz -0.0200
6 N :g500 -1.3169
7 N :g500 -1.3169
8 N :g500 -1.2664
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7108 -0.0032 0.0399 0.0899 -0.0530 -0.0000 -0.1594
2 N :s 0.0128 0.5581 0.3584 0.2290 0.1087 0.0000 -0.8056
3 N :s 0.0009 0.0076 0.9432 -2.9459 -3.3492 0.0000 5.1072
4 N :s 0.0049 -0.0263 15.4381 -25.1842 -47.4172 0.0000 30.7304
5 N :s -0.0067 -0.0914 22.5271 64.0406 -12.9506 -0.0000 -57.5534
6 N :pz -0.0121 0.3931 0.1570 -0.1623 0.0990 0.0000 -0.2855
7 N :pz 0.0100 -0.0148 0.1780 -2.2371 -1.1075 0.0000 4.2354
8 N :pz -0.0108 0.0067 -11.7811 19.5395 35.9372 -0.0000 -31.9809
9 N :pz 0.0032 0.0306 -6.7528 -12.6211 4.7102 0.0000 10.3531
10 N :dxx -0.0012 0.0016 -0.0124 -0.0231 0.0268 -0.0560 0.0440
11 N :dyy -0.0012 0.0016 -0.0124 -0.0231 0.0268 0.0560 0.0440
12 N :dzz 0.0005 0.0008 -0.0260 -0.0770 0.0331 0.0000 0.1280
13 N :dxx -0.0002 0.0016 -0.0497 -0.2570 0.0532 0.1684 0.5005
14 N :dyy -0.0002 0.0016 -0.0497 -0.2570 0.0532 -0.1684 0.5005
15 N :dzz -0.0064 0.0102 0.7267 -0.2896 -1.9278 -0.0000 0.3140
16 N :dxx 0.0009 0.0120 0.0842 -3.4952 -1.3129 -0.9192 5.3855
17 N :dyy 0.0009 0.0120 0.0842 -3.4952 -1.3129 0.9192 5.3855
18 N :dzz 0.0017 0.0016 1.6024 -4.7600 -5.6800 0.0000 6.3768
19 N :fxxz -0.0000 0.0009 0.0201 -0.0075 -0.0503 0.0045 0.0110
20 N :fyyz -0.0000 0.0009 0.0201 -0.0075 -0.0503 -0.0045 0.0110
21 N :fzzz -0.0000 -0.0003 -0.0107 -0.0427 0.0138 0.0000 0.0851
22 N :fxxz 0.0019 0.0006 0.5136 -1.3337 -1.6948 0.2154 2.3869
23 N :fyyz 0.0019 0.0006 0.5136 -1.3337 -1.6948 -0.2154 2.3869
24 N :fzzz 0.0019 -0.0003 0.3873 -1.2334 -1.3426 0.0000 2.2529
25 N :g500 -0.0002 0.0004 -0.0036 0.0021 0.0099 -0.0217 -0.0039
26 N :g500 -0.0003 0.0007 -0.0072 0.0041 0.0198 0.0000 -0.0078
27 N :g500 0.0003 -0.0004 -0.0242 -0.0896 0.0296 -0.0496 0.1702
28 N :g500 -0.0002 0.0004 -0.0036 0.0021 0.0099 0.0217 -0.0039
29 N :g500 0.0003 -0.0004 -0.0242 -0.0896 0.0296 0.0496 0.1702
30 N :g500 0.0005 -0.0005 -0.0183 -0.0622 0.0240 0.0000 0.1163
Orbital 8 9 10 11 12
1 N :s 0.1917 -0.1751 -0.0000 -0.0408 -0.3454
2 N :s 1.2551 -0.5929 -0.0000 -0.2123 -0.6640
3 N :s 2.9500 10.4266 -0.0000 6.9059 2.6964
4 N :s 66.3529 54.2668 -0.0000 -22.0971 -54.8043
5 N :s 25.5201 -39.3515 0.0000 5.9570 -36.4716
6 N :pz -0.0060 1.0093 -0.0000 0.0443 -0.5790
7 N :pz 0.3339 8.4512 -0.0000 -2.0313 4.8479
8 N :pz -47.5724 -69.5035 0.0000 7.5720 20.6780
9 N :pz -6.4613 5.5584 -0.0000 -1.1541 7.4253
10 N :dxx -0.0498 0.0269 0.0676 0.0181 0.1578
11 N :dyy -0.0498 0.0269 -0.0676 0.0181 0.1578
12 N :dzz -0.1406 0.2256 -0.0000 0.0055 0.3047
13 N :dxx -0.2782 0.7965 -0.2099 0.0431 1.1726
14 N :dyy -0.2782 0.7965 0.2099 0.0431 1.1726
15 N :dzz 2.9934 1.5926 0.0000 1.5822 -3.8974
16 N :dxx -0.0031 6.6983 0.9311 -0.3927 3.1898
17 N :dyy -0.0031 6.6983 -0.9311 -0.3927 3.1898
18 N :dzz 5.4993 10.3042 -0.0000 -0.4245 -0.5948
19 N :fxxz 0.0785 0.0443 -0.0276 0.0480 -0.1013
20 N :fyyz 0.0785 0.0443 0.0276 0.0480 -0.1013
21 N :fzzz -0.0576 0.1446 -0.0000 -0.0305 0.2008
22 N :fxxz 1.9045 5.2929 -0.8507 1.0844 0.4072
23 N :fyyz 1.9045 5.2929 0.8507 1.0844 0.4072
24 N :fzzz 1.4159 4.8372 -0.0000 -0.4824 0.8483
25 N :g500 -0.0166 -0.0203 0.0337 0.0249 0.0261
26 N :g500 -0.0332 -0.0406 -0.0000 0.0498 0.0523
27 N :g500 -0.1197 0.2735 0.1274 -0.1267 0.3741
28 N :g500 -0.0166 -0.0203 -0.0337 0.0249 0.0261
29 N :g500 -0.1197 0.2735 -0.1274 -0.1267 0.3741
30 N :g500 -0.0922 0.1910 -0.0000 -0.0121 0.2708
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.3224 -0.6048 -0.6134 -0.6427 -0.5465 -0.0000 -0.5889
2 N :px 0.2732 0.5808 0.4709 -4.5546 2.3722 -0.0000 4.5178
3 N :px -0.2745 -0.5075 -13.6623 34.0821 -0.1297 0.0000 -31.8346
4 N :px 2.2723 3.0403 -2.8934 0.3564 2.1581 0.0000 0.1584
5 N :dxz -0.0034 -0.0385 -0.0156 0.1475 -0.1090 0.0000 -0.0254
6 N :dxz -0.0138 -0.0650 1.4457 -3.1992 -0.4776 -0.0000 1.9019
7 N :dxz -0.4820 -1.3290 5.6064 -6.2697 -2.8137 -0.0000 4.9497
8 N :fxxx 0.0074 0.0141 0.0169 -0.1191 0.0570 0.0165 0.1279
9 N :fxyy 0.0074 0.0141 0.0169 -0.1191 0.0570 -0.0494 0.1279
10 N :fxzz 0.0090 0.0212 -0.0871 0.1161 0.1047 0.0000 0.0071
11 N :fxxx 0.1011 0.2014 0.5620 -2.5441 0.6527 -0.2260 2.9583
12 N :fxyy 0.1011 0.2014 0.5620 -2.5441 0.6527 0.6779 2.9583
13 N :fxzz 0.1593 0.3524 -0.1703 -1.5546 1.7227 -0.0000 1.7078
14 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 0.0146 -0.0336
15 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 -0.0439 -0.0336
16 N :g500 -0.0081 -0.0228 0.0364 0.0187 -0.1116 0.0000 0.0361
Orbital 8 9 10
1 N :px -1.2043 -1.4108 -0.0000
2 N :px -4.0478 -3.5118 -0.0000
3 N :px 3.7706 -0.4569 0.0000
4 N :px -1.1229 -0.2153 0.0000
5 N :dxz 0.2626 -0.7491 0.0000
6 N :dxz 2.8154 8.8321 -0.0000
7 N :dxz 1.9516 1.2969 -0.0000
8 N :fxxx -0.0749 0.0537 0.0823
9 N :fxyy -0.0749 0.0537 -0.2469
10 N :fxzz -0.2247 -0.7076 0.0000
11 N :fxxx -1.0171 -0.3263 -0.1594
12 N :fxyy -1.0171 -0.3263 0.4781
13 N :fxzz -2.2549 -1.4193 -0.0000
14 N :g500 0.1018 -0.8326 0.1896
15 N :g500 0.1018 -0.8326 -0.5689
16 N :g500 0.2108 -0.1233 -0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.3224 -0.6048 -0.6134 -0.6427 -0.5465 -0.0000 -0.5889
2 N :py 0.2732 0.5808 0.4709 -4.5546 2.3722 0.0000 4.5178
3 N :py -0.2745 -0.5075 -13.6623 34.0821 -0.1297 -0.0000 -31.8346
4 N :py 2.2723 3.0403 -2.8934 0.3564 2.1581 -0.0000 0.1584
5 N :dyz -0.0034 -0.0385 -0.0156 0.1475 -0.1090 0.0000 -0.0254
6 N :dyz -0.0138 -0.0650 1.4457 -3.1992 -0.4776 -0.0000 1.9019
7 N :dyz -0.4820 -1.3290 5.6064 -6.2697 -2.8137 0.0000 4.9497
8 N :fxxy 0.0074 0.0141 0.0169 -0.1191 0.0570 -0.0494 0.1279
9 N :fyyy 0.0074 0.0141 0.0169 -0.1191 0.0570 0.0165 0.1279
10 N :fyzz 0.0090 0.0212 -0.0871 0.1161 0.1047 0.0000 0.0071
11 N :fxxy 0.1011 0.2014 0.5620 -2.5441 0.6527 0.6779 2.9583
12 N :fyyy 0.1011 0.2014 0.5620 -2.5441 0.6527 -0.2260 2.9583
13 N :fyzz 0.1593 0.3524 -0.1703 -1.5546 1.7227 0.0000 1.7078
14 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 -0.0439 -0.0336
15 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 0.0146 -0.0336
16 N :g500 -0.0081 -0.0228 0.0364 0.0187 -0.1116 0.0000 0.0361
Orbital 8 9 10
1 N :py -1.2043 -1.4108 -0.0000
2 N :py -4.0478 -3.5118 -0.0000
3 N :py 3.7706 -0.4569 0.0000
4 N :py -1.1229 -0.2153 0.0000
5 N :dyz 0.2626 -0.7491 -0.0000
6 N :dyz 2.8154 8.8321 0.0000
7 N :dyz 1.9516 1.2969 -0.0000
8 N :fxxy -0.0749 0.0537 -0.2469
9 N :fyyy -0.0749 0.0537 0.0823
10 N :fyzz -0.2247 -0.7076 -0.0000
11 N :fxxy -1.0171 -0.3263 0.4781
12 N :fyyy -1.0171 -0.3263 -0.1594
13 N :fyzz -2.2549 -1.4193 -0.0000
14 N :g500 0.1018 -0.8326 -0.5689
15 N :g500 0.1018 -0.8326 0.1896
16 N :g500 0.2108 -0.1233 -0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1121 -0.1351 0.0626 0.0000 -0.4253 0.2201 0.3561
2 N :dxy -0.3367 0.4198 1.4595 -0.0000 -0.1958 2.2144 -4.8218
3 N :dxy 1.8385 -1.8622 0.9328 -0.0000 -1.1222 -0.3569 -0.3989
4 N :fxyz -0.0089 0.0551 -0.0640 0.0000 0.1413 0.1574 1.7792
5 N :fxyz -0.4308 1.7014 -1.9040 0.0000 1.7188 0.7284 1.4661
6 N :g500 0.0434 -0.0675 0.0509 0.2352 -0.0622 -0.3814 0.3655
7 N :g500 0.0434 -0.0675 0.0509 -0.2352 -0.0622 -0.3814 0.3655
8 N :g500 0.0992 -0.2549 0.2090 -0.0000 -0.9656 -0.5731 -0.6661
Orbital 8
1 N :dxy -4.5026
2 N :dxy 22.6378
3 N :dxy -0.8140
4 N :fxyz 0.0613
5 N :fxyz -1.5381
6 N :g500 -2.2678
7 N :g500 -2.2678
8 N :g500 -1.9905
Total CPU time used in SIRIUS : 0.62 seconds
Total wall time used in SIRIUS : 0.30 seconds
Date and time (Linux) : Thu Jan 23 20:25:36 2020
Host name : nazare091.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.5924
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5277
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -108.4899414990874504
Iter. 1: Coupled cluster CC2 energy : -108.4899077314927496
Iter. 2: Coupled cluster CC2 energy : -108.4912655341837819
Iter. 3: Coupled cluster CC2 energy : -108.4913805860031459
Iter. 4: Coupled cluster CC2 energy : -108.4913545364111940
Iter. 5: Coupled cluster CC2 energy : -108.4913537776213701
Iter. 6: Coupled cluster CC2 energy : -108.4913545469442795
Iter. 7: Coupled cluster CC2 energy : -108.4913545314934282
Iter. 8: Coupled cluster CC2 energy : -108.4913545108091313
Iter. 9: Coupled cluster CC2 energy : -108.4913545120038947
CC2 energy converged to within 0.10D-07 is -108.491354512004
Final 2-norm of the CC vector function: 1.79114707D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.1504570805
Total MP2 energy: -108.4899414991
Total CC2 energy: -108.4913545120
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6368340497 17.3291360055
2 0.6461737579 17.5832823926
3 0.7267332240 19.7754169754
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.854520462263750
@@ 1 2 -107.845180754106011
@@ 1 3 -107.764621288041965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7773 %
Double Excitation Contribution : 4.2227 %
||T1||/||T2|| : 4.7625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.776806 |
| 1 1 | 2 2 | 29 | | -0.246667 |
| 5 5 | 1 1 | 85 | | -0.534518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.047627 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.047840 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.051445 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.047840 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.051445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195732
Printed all double excitations greater than 0.041098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5656 %
Double Excitation Contribution : 3.4344 %
||T1||/||T2|| : 5.3026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.602374 |
| 5 5 | 1 1 | 85 | | 0.755975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.037517 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.076752 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.041982 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.050753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196536
Printed all double excitations greater than 0.037064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5449 %
Double Excitation Contribution : 4.4551 %
||T1||/||T2|| : 4.6310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.928246 |
| 5 5 | 1 1 | 85 | | -0.221967 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.071967 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.045208 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.049753 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.053990 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.049753 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.053990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195494
Printed all double excitations greater than 0.042214
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5704579364 15.5229500817
2 0.6318962128 17.1947706278
3 0.7154753337 19.4690741972
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.920896575653401
@@ 1 2 -107.859458299187636
@@ 1 3 -107.775879178335671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2655 %
Double Excitation Contribution (+/-): 0.2397 % / 0.4948 %
||T1||/||T2|| : 11.6252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.783826 |
| 5 5 | 1 1 | 85 | | 0.580228 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.004095 |
| 1 1 1 1 | 1 1 2 1 | 28 1 | (-) 379 | -0.004032 |
| 1 1 1 1 | 4 1 2 1 | 31 1 | (-) 466 | 0.003568 |
| 1 1 1 1 | 5 1 2 1 | 32 1 | (+) 497 | -0.003663 |
| 1 1 1 1 | 1 2 2 1 | 28 2 | (-) 380 | 0.003918 |
| 1 1 1 1 | 1 4 2 1 | 28 4 | (-) 382 | -0.005879 |
| 1 1 1 1 | 5 1 2 2 | 32 28 | (-) 524 | 0.013097 |
| 1 1 1 1 | 6 1 2 2 | 33 28 | (-) 556 | -0.004595 |
| 1 1 1 1 | 9 1 2 2 | 36 28 | (-) 658 | -0.003912 |
| 2 1 2 1 | 1 1 1 1 | 55 1 | (+) 1486 | 0.003866 |
| 2 1 2 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.004286 |
| 2 1 2 1 | 3 1 1 1 | 57 1 | (-) 1597 | -0.003793 |
| 2 1 2 1 | 1 1 1 2 | 55 28 | (+) 1513 | -0.013728 |
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.012283 |
| 2 1 2 1 | 2 1 1 2 | 56 28 | (+) 1568 | 0.005454 |
| 2 1 2 1 | 3 1 1 2 | 57 28 | (+) 1624 | 0.008956 |
| 2 1 2 1 | 3 1 1 2 | 57 28 | (-) 1624 | 0.009305 |
| 2 1 2 1 | 6 1 1 2 | 60 28 | (+) 1798 | -0.003845 |
| 2 1 2 1 | 6 1 1 2 | 60 28 | (-) 1798 | -0.004042 |
| 2 1 2 1 | 1 2 1 2 | 55 29 | (+) 1514 | -0.003846 |
| 2 1 2 1 | 1 3 1 2 | 55 30 | (+) 1515 | 0.003956 |
| 3 1 3 1 | 1 1 1 1 | 70 1 | (+) 2416 | 0.003866 |
| 3 1 3 1 | 1 1 1 1 | 70 1 | (-) 2416 | 0.004286 |
| 3 1 3 1 | 3 1 1 1 | 72 1 | (-) 2557 | -0.003793 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | (+) 2443 | -0.013728 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.012283 |
| 3 1 3 1 | 2 1 1 2 | 71 28 | (+) 2513 | 0.005454 |
| 3 1 3 1 | 3 1 1 2 | 72 28 | (+) 2584 | 0.008956 |
| 3 1 3 1 | 3 1 1 2 | 72 28 | (-) 2584 | 0.009305 |
| 3 1 3 1 | 6 1 1 2 | 75 28 | (+) 2803 | -0.003845 |
| 3 1 3 1 | 6 1 1 2 | 75 28 | (-) 2803 | -0.004042 |
| 3 1 3 1 | 1 2 1 2 | 70 29 | (+) 2444 | -0.003846 |
| 3 1 3 1 | 1 3 1 2 | 70 30 | (+) 2445 | -0.003956 |
| 5 1 5 1 | 1 1 1 1 | 85 1 | (+) 3571 | -0.003858 |
| 5 1 5 1 | 3 1 1 1 | 87 1 | (+) 3742 | -0.004360 |
| 5 1 5 1 | 6 1 1 1 | 90 1 | (+) 4006 | -0.004465 |
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.012598 |
| 5 1 5 1 | 2 1 1 2 | 86 28 | (+) 3683 | -0.003658 |
| 5 1 5 1 | 2 1 1 2 | 86 28 | (-) 3683 | -0.007986 |
| 5 1 5 1 | 3 1 1 2 | 87 28 | (+) 3769 | 0.005799 |
| 5 1 5 1 | 3 1 1 2 | 87 28 | (-) 3769 | 0.008702 |
| 5 1 5 1 | 5 1 1 2 | 89 28 | (-) 3944 | -0.008493 |
| 5 1 5 1 | 6 1 1 2 | 90 28 | (+) 4033 | 0.004336 |
| 5 1 5 1 | 7 1 1 2 | 91 28 | (-) 4123 | 0.005290 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (+) 3599 | 0.004989 |
| 5 1 5 1 | 1 4 1 2 | 85 31 | (+) 3601 | -0.003995 |
| 5 1 5 1 | 1 5 1 2 | 85 32 | (-) 3602 | -0.010042 |
| 5 2 5 2 | 1 1 1 1 | 85 55 | (+) 3625 | -0.009483 |
| 5 2 5 2 | 1 1 1 1 | 85 55 | (-) 3625 | 0.007716 |
| 5 2 5 2 | 1 2 1 1 | 85 56 | (+) 3626 | 0.003606 |
| 5 2 5 2 | 1 3 1 1 | 85 57 | (+) 3627 | 0.004409 |
| 5 2 5 2 | 1 3 1 1 | 85 57 | (-) 3627 | -0.005238 |
| 5 3 5 3 | 1 1 1 1 | 85 70 | (+) 3640 | -0.009483 |
| 5 3 5 3 | 1 1 1 1 | 85 70 | (-) 3640 | 0.007716 |
| 5 3 5 3 | 1 2 1 1 | 85 71 | (+) 3641 | 0.003606 |
| 5 3 5 3 | 1 3 1 1 | 85 72 | (+) 3642 | 0.004409 |
| 5 3 5 3 | 1 3 1 1 | 85 72 | (-) 3642 | -0.005238 |
| 5 5 5 5 | 2 1 1 1 | 86 85 | (-) 3740 | -0.006236 |
| 5 5 5 5 | 3 1 1 1 | 87 85 | (-) 3826 | 0.007678 |
| 5 5 5 5 | 5 1 1 1 | 89 85 | (-) 4001 | -0.005939 |
| 5 5 5 5 | 7 1 1 1 | 91 85 | (-) 4180 | 0.003896 |
| 1 2 2 1 | 3 1 1 2 | 33 16 | (-) 6872 | -0.004220 |
| 4 2 3 1 | 1 1 1 2 | 58 16 | (+) 7997 | 0.003956 |
| 4 2 3 1 | 1 1 1 2 | 58 16 | (-) 7997 | 0.004220 |
| 6 2 5 1 | 1 1 1 2 | 66 16 | (+) 8489 | 0.005825 |
| 6 2 5 1 | 1 1 1 2 | 66 16 | (-) 8489 | 0.005375 |
| 6 2 5 1 | 2 1 1 2 | 67 16 | (-) 8555 | -0.004729 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.008558 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | (-) 8504 | 0.007283 |
| 6 1 5 2 | 2 1 1 1 | 67 31 | (+) 8570 | 0.010531 |
| 6 1 5 2 | 2 1 1 1 | 67 31 | (-) 8570 | -0.006246 |
| 6 1 5 2 | 3 1 1 1 | 68 31 | (+) 8637 | 0.005113 |
| 6 1 5 2 | 4 1 1 1 | 69 31 | (+) 8705 | 0.003528 |
| 4 3 2 1 | 1 1 1 2 | 31 16 | (+) 10130 | 0.003956 |
| 4 3 2 1 | 1 1 1 2 | 31 16 | (-) 10130 | 0.004220 |
| 1 3 3 1 | 3 1 1 2 | 41 16 | (-) 10485 | 0.004220 |
| 7 3 5 1 | 1 1 1 2 | 66 16 | (+) 11810 | 0.005825 |
| 7 3 5 1 | 1 1 1 2 | 66 16 | (-) 11810 | 0.005375 |
| 7 3 5 1 | 2 1 1 2 | 67 16 | (-) 11876 | -0.004729 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.008558 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (-) 11833 | 0.007283 |
| 7 1 5 3 | 2 1 1 1 | 67 39 | (+) 11899 | 0.010531 |
| 7 1 5 3 | 2 1 1 1 | 67 39 | (-) 11899 | -0.006246 |
| 7 1 5 3 | 3 1 1 1 | 68 39 | (+) 11966 | 0.005113 |
| 7 1 5 3 | 4 1 1 1 | 69 39 | (+) 12034 | 0.003528 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 14919 | -0.004056 |
| 5 5 1 1 | 5 1 2 2 | 33 29 | (-) 15012 | -0.005808 |
| 5 5 1 1 | 7 1 2 2 | 35 29 | (-) 15079 | 0.004675 |
| 6 5 2 1 | 2 1 1 1 | 58 1 | (-) 16109 | -0.004242 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.003958 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.007746 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | (+) 16137 | -0.006303 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | (-) 16137 | -0.010088 |
| 6 5 2 1 | 3 1 1 2 | 59 29 | (+) 16195 | -0.003536 |
| 6 5 2 1 | 3 1 1 2 | 59 29 | (-) 16195 | -0.004048 |
| 7 5 3 1 | 2 1 1 1 | 74 1 | (-) 17157 | -0.004242 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.003958 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.007746 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | (+) 17185 | -0.006303 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | (-) 17185 | -0.010088 |
| 7 5 3 1 | 3 1 1 2 | 75 29 | (+) 17259 | -0.003536 |
| 7 5 3 1 | 3 1 1 2 | 75 29 | (-) 17259 | -0.004048 |
| 1 5 5 1 | 4 1 1 2 | 92 29 | (-) 18670 | 0.003852 |
| 1 5 5 1 | 5 1 1 2 | 93 29 | (-) 18762 | 0.005413 |
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | 0.006181 |
| 1 5 5 1 | 1 5 1 2 | 89 33 | (-) 18404 | 0.009325 |
| 1 5 5 1 | 1 7 1 2 | 89 35 | (-) 18406 | -0.007168 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.013869 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.016763 |
| 1 6 5 2 | 1 3 1 1 | 89 59 | (-) 18430 | 0.006252 |
| 1 6 5 2 | 1 4 1 1 | 89 60 | (-) 18431 | 0.004162 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.013869 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.016763 |
| 1 7 5 3 | 1 3 1 1 | 89 75 | (-) 18446 | 0.006252 |
| 1 7 5 3 | 1 4 1 1 | 89 76 | (-) 18447 | 0.004162 |
| 1 1 5 5 | 4 1 1 1 | 92 89 | (-) 18730 | 0.007074 |
| 1 1 5 5 | 5 1 1 1 | 93 89 | (-) 18822 | 0.007248 |
| 1 1 5 5 | 8 1 1 1 | 96 89 | (-) 19104 | -0.004659 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.004811 |
| 5 6 2 1 | 1 2 1 2 | 33 18 | (-) 21671 | 0.004822 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.004811 |
| 5 7 3 1 | 1 2 1 2 | 41 18 | (-) 25449 | 0.004822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.003428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5244 %
Double Excitation Contribution (+/-): 0.4278 % / 1.0478 %
||T1||/||T2|| : 8.1712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.563801 |
| 1 1 | 2 2 | 29 | | 0.354350 |
| 5 5 | 1 1 | 85 | | 0.726426 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.034578 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | 0.025030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4638 %
Double Excitation Contribution (+/-): 0.4503 % / 1.0860 %
||T1||/||T2|| : 8.0059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.914728 |
| 5 5 | 1 1 | 85 | | -0.312354 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.025733 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.026939 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.026741 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.026741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198458
Printed all double excitations greater than 0.024789
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6095668230 16.5871570231
2 0.6346155172 17.2687666650
3 0.8163939443 22.2152092844
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.881787688974953
@@ 2 2 -107.856738994771362
@@ 2 3 -107.674960567726671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3440 %
Double Excitation Contribution : 3.6560 %
||T1||/||T2|| : 5.1334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.952291 |
| 6 5 | 2 1 | 67 | | -0.198729 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.043360 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.046456 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.052323 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.047195 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.060334 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.055031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196310
Printed all double excitations greater than 0.038242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0054 %
Double Excitation Contribution : 3.9946 %
||T1||/||T2|| : 4.9024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.968118 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.076095 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.043091 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.047525 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.052930 |
| 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | 0.045083 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.047329 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.052787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195965
Printed all double excitations greater than 0.039973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7345 %
Double Excitation Contribution : 3.2655 %
||T1||/||T2|| : 5.4427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.965511 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.060740 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.048603 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.042671 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.052521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196707
Printed all double excitations greater than 0.036142
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5257807825 14.3072228817
2 0.6247431335 17.0001254389
3 0.8064537316 21.9447223382
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.965573729546605
@@ 2 2 -107.866611378477955
@@ 2 3 -107.684900780401222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1888 %
Double Excitation Contribution (+/-): 0.2036 % / 0.6077 %
||T1||/||T2|| : 11.0575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.918039 |
| 6 5 | 2 1 | 67 | | -0.360817 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.020434 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023406 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.019148 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7599 %
Double Excitation Contribution (+/-): 0.3462 % / 0.8939 %
||T1||/||T2|| : 8.9240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.975883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.025366 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.023613 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.026351 |
| 6 1 1 5 | 8 8 2 1 | 24 96 | (-) 21355 | -0.022602 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.023657 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.026115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8875 %
Double Excitation Contribution (+/-): 0.3451 % / 0.7674 %
||T1||/||T2|| : 9.4281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.959030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.025057 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.023872 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.022973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021095
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6095668230 16.5871570231
2 0.6346155172 17.2687666650
3 0.8163939443 22.2152092844
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.881787688974939
@@ 3 2 -107.856738994771192
@@ 3 3 -107.674960567726700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3440 %
Double Excitation Contribution : 3.6560 %
||T1||/||T2|| : 5.1334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.952291 |
| 7 5 | 2 1 | 67 | | -0.198729 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.043360 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.060334 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.055031 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.047195 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.046456 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.052323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196310
Printed all double excitations greater than 0.038242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0054 %
Double Excitation Contribution : 3.9946 %
||T1||/||T2|| : 4.9024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.968118 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.076095 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.043091 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.047329 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.052787 |
| 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | 0.045083 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.047525 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.052930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195965
Printed all double excitations greater than 0.039973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7345 %
Double Excitation Contribution : 3.2655 %
||T1||/||T2|| : 5.4427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.965511 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.048603 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.060740 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.042671 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.052521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196707
Printed all double excitations greater than 0.036142
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5257807825 14.3072228817
2 0.6247431335 17.0001254389
3 0.8064537316 21.9447223382
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.965573729546591
@@ 3 2 -107.866611378477799
@@ 3 3 -107.684900780401250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1888 %
Double Excitation Contribution (+/-): 0.2036 % / 0.6077 %
||T1||/||T2|| : 11.0575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.918039 |
| 7 5 | 2 1 | 67 | | -0.360817 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021280 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.019148 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.020434 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199187
Printed all double excitations greater than 0.018014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7599 %
Double Excitation Contribution (+/-): 0.3462 % / 0.8939 %
||T1||/||T2|| : 8.9240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.975883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.025366 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.023657 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.026115 |
| 7 1 1 5 | 8 8 2 1 | 24 96 | (-) 21355 | -0.022602 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.023613 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.026351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8875 %
Double Excitation Contribution (+/-): 0.3451 % / 0.7674 %
||T1||/||T2|| : 9.4281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.959030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.023872 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.025057 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.022973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021095
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8326952545 22.6587904996
2 0.8371548059 22.7801410675
3 1.0079208980 27.4269228088
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.658659257520625
@@ 4 2 -107.654199706067814
@@ 4 3 -107.483433613999736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8441 %
Double Excitation Contribution : 3.1559 %
||T1||/||T2|| : 5.5395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.691750 |
| 3 2 | 1 1 | 17 | | 0.691750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042735 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039915 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.039490 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039915 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.039490 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196819
Printed all double excitations greater than 0.035530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9084 %
Double Excitation Contribution : 3.0916 %
||T1||/||T2|| : 5.5987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.692526 |
| 3 2 | 1 1 | 17 | | 0.692526 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.037699 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.037699 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.039544 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.037699 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.039544 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.037699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3230 %
Double Excitation Contribution : 3.6770 %
||T1||/||T2|| : 5.1182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.977852 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.052083 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | 0.042895 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.044325 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.050282 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.044325 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.050282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196289
Printed all double excitations greater than 0.038351
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8244157850 22.4334946748
2 0.8381872899 22.8082363849
3 0.9928886263 27.0178738870
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.666938726987468
@@ 4 2 -107.653167222122264
@@ 4 3 -107.498465885740515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0007 %
Double Excitation Contribution (+/-): 0.2925 % / 0.7068 %
||T1||/||T2|| : 9.9536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.696924 |
| 3 2 | 1 1 | 17 | | 0.696924 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006084 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005632 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004410 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006527 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006368 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004935 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004597 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.006876 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.004506 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007477 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.007900 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.007072 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004410 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006527 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004935 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006368 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006084 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005632 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.005281 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007160 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.005281 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.006571 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.007669 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.004571 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004597 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.006876 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.007900 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.004506 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007477 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.007072 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006571 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.007669 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004571 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005328 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (-) 8355 | 0.004311 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.007361 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.005650 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017584 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008409 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010537 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004117 |
| 3 1 2 1 | 2 7 1 2 | 18 34 | (+) 8361 | -0.004088 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016165 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.006835 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.006719 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.011236 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010742 |
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004977 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013850 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019557 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008357 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008303 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.005704 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009589 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010756 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.004340 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005272 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012833 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016109 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005925 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007510 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008746 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011252 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004442 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006032 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | -0.005328 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (-) 10035 | 0.004311 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.007361 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005650 |
| 3 2 2 2 | 8 11 1 1 | 24 65 | (+) 10041 | -0.004088 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016165 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006719 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010742 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.006835 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013850 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.019557 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.008357 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.008303 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017584 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008409 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.010537 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004117 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | 0.005704 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009589 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010756 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.004340 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.005272 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.012833 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016109 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005925 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007510 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008746 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011252 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004442 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006032 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011236 |
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | 0.004977 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.007121 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.006586 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.007121 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.006586 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.004254 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.004254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.003999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9188 %
Double Excitation Contribution (+/-): 0.3060 % / 0.7752 %
||T1||/||T2|| : 9.5651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.699749 |
| 3 2 | 1 1 | 17 | | 0.699749 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.007342 |
| 3 2 1 1 | 1 1 1 2 | 1 16 | (+) 1216 | -0.004267 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006190 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005705 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006190 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005705 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004696 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007036 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.004590 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007615 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008380 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.007377 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006190 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005705 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006190 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.005705 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.005323 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.004445 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.005323 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006657 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.007803 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004554 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.004696 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.007036 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.008380 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.004590 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.007615 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.007377 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006657 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.007803 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004554 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005407 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (-) 8355 | 0.004374 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.007458 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.005720 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020496 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008608 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010822 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004166 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.017633 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.007112 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.006538 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.012396 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010852 |
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.005378 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.014158 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019996 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008390 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008410 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.005767 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009764 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010938 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.004360 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005347 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013073 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016423 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006020 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007646 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008879 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011422 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004507 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006106 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005407 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (-) 10035 | -0.004374 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.007458 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005720 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.017633 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006538 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010852 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.007112 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014158 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019996 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008390 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008410 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.020496 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008608 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010822 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | -0.004166 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.005767 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009764 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.010938 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | 0.004360 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | -0.005347 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.013073 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016423 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.006020 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007646 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.008879 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.011422 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004507 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006106 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.012396 |
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | -0.005378 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.007210 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.006704 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.007210 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.006704 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.004847 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.004847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.198916
Printed all double excitations greater than 0.004159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9320 %
Double Excitation Contribution (+/-): 0.2732 % / 0.7948 %
||T1||/||T2|| : 9.6246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.986492 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.020819 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.021180 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.021788 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.024962 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.021788 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.024962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020669
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6128065795 16.6753152814
2 0.6371417156 17.3375080204
3 0.7258713655 19.7519646145
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.878547932497042
@@ 5 2 -107.854212796365744
@@ 5 3 -107.765483146470373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3595 %
Double Excitation Contribution : 3.6405 %
||T1||/||T2|| : 5.1448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.729109 |
| 5 1 | 1 2 | 29 | | 0.618268 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.051298 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.059841 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.056296 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.071648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.038160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3288 %
Double Excitation Contribution : 4.6712 %
||T1||/||T2|| : 4.5175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.609139 |
| 1 5 | 2 1 | 90 | | 0.266664 |
| 5 1 | 1 2 | 29 | | 0.707423 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.058159 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.043233 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.046038 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.044442 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.044442 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.043233 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.046038 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.067467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195273
Printed all double excitations greater than 0.043226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8203 %
Double Excitation Contribution : 4.1797 %
||T1||/||T2|| : 4.7880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.933172 |
| 5 1 | 1 2 | 29 | | -0.220773 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.053787 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.050291 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.050291 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.053787 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.065863 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.052806 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.054867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195776
Printed all double excitations greater than 0.040888
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5708470095 15.5335373016
2 0.6336153268 17.2415501002
3 0.6913257559 18.8119307592
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.920507502467856
@@ 5 2 -107.857739185156163
@@ 5 3 -107.800028756061920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3040 %
Double Excitation Contribution (+/-): 0.1911 % / 0.5049 %
||T1||/||T2|| : 11.9452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.764758 |
| 5 1 | 1 2 | 29 | | 0.599603 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.003565 |
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004431 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.007535 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.006676 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.005722 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.008661 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.006817 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | 0.003923 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004812 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004881 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008009 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006276 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.009938 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004133 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.010316 |
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | 0.003590 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.011360 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007153 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.011360 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007153 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004298 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.005669 |
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004495 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.008167 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.010801 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004493 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004269 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.005480 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.010419 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.015830 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004935 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.006094 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004160 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008700 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.012873 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004269 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008700 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.012873 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.005480 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.010419 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.015830 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004935 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.006094 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004160 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.008167 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.010801 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004493 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.010898 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.007124 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.010898 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.007124 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008326 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.007563 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.008889 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.004880 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007118 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.005292 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004831 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.004811 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.009680 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.003681 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.003859 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | 0.003537 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.007654 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004094 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008562 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006479 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.005479 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003891 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005573 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006514 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005164 |
| 6 1 1 2 | 4 3 1 1 | 4 33 | (+) 15540 | 0.003591 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.011685 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005068 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.006843 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004522 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.005887 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.004438 |
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.003711 |
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004050 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.005675 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008490 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.003911 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004522 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006479 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.005479 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.011685 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005068 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.006843 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003891 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005573 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006514 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005164 |
| 3 1 5 3 | 3 2 1 1 | 71 40 | (+) 22911 | 0.003591 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.005887 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.004438 |
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.003711 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004522 |
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004050 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.005675 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008490 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.003911 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004522 |
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.003911 |
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.003911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.003337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4722 %
Double Excitation Contribution (+/-): 0.4366 % / 1.0912 %
||T1||/||T2|| : 8.0283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.598205 |
| 1 5 | 2 1 | 90 | | 0.328217 |
| 5 1 | 1 2 | 29 | | 0.711968 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.030614 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.030578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3971 %
Double Excitation Contribution (+/-): 0.1909 % / 0.4120 %
||T1||/||T2|| : 12.8403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.620558 |
| 6 2 | 2 1 | 58 | | 0.311073 |
| 7 3 | 1 1 | 73 | | -0.620558 |
| 7 3 | 2 1 | 74 | | 0.311073 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011583 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008740 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009538 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007709 |
| 5 2 1 2 | 22 2 1 1 | 22 56 | (-) 6347 | -0.003109 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.009329 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003504 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.006930 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.004460 |
| 6 2 2 2 | 8 1 1 1 | 64 55 | (+) 6274 | 0.003441 |
| 6 2 2 2 | 8 1 1 1 | 64 55 | (-) 6274 | -0.003122 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003381 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.004936 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (-) 6276 | 0.003773 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003840 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007056 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010569 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006114 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004625 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (+) 6303 | 0.003944 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.005312 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005912 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.006062 |
| 1 2 5 2 | 7 1 1 1 | 95 55 | (-) 6305 | -0.003916 |
| 1 2 5 2 | 9 1 1 1 | 97 55 | (-) 6307 | 0.003171 |
| 5 3 1 3 | 16 2 1 1 | 16 71 | (+) 8066 | 0.003441 |
| 5 3 1 3 | 16 2 1 1 | 16 71 | (-) 8066 | -0.003122 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003381 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004936 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (-) 8068 | 0.003773 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007056 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010569 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006114 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004625 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (+) 8095 | 0.003944 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005312 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005912 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.006062 |
| 5 3 1 3 | 19 2 2 1 | 47 71 | (-) 8097 | -0.003916 |
| 5 3 1 3 | 21 2 2 1 | 49 71 | (-) 8099 | 0.003171 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003840 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.009304 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009538 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007512 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003763 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007709 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003341 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (+) 8235 | -0.003108 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004217 |
| 7 3 3 3 | 2 2 1 1 | 74 71 | (-) 8124 | -0.003109 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011583 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008740 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.009329 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003504 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006930 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004460 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003361 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005151 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.005151 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003346 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.006239 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005609 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.006239 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005609 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003361 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.003341 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003882 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005400 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003346 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.005803 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.006420 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003238 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.005511 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003909 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | 0.003666 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.003616 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003225 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.005511 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003909 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.003616 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003225 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005336 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.006239 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005609 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003361 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005151 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003346 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003361 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.003341 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006239 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005609 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003882 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005400 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.005151 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003346 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.005511 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003909 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003225 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.003616 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005336 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.006420 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003238 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.005511 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003909 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003666 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.003616 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003225 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.005803 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003381 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.003381 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.009304 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007512 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003763 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004217 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003341 |
| 8 2 1 3 | 3 2 2 1 | 11 33 | (+) 28129 | 0.003108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.003106
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5743478133 15.6287990190
2 0.6362204370 17.3124387531
3 0.8455575808 23.0087922025
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.917006698663585
@@ 6 2 -107.855134075015556
@@ 6 3 -107.645796931215102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2523 %
Double Excitation Contribution : 3.7477 %
||T1||/||T2|| : 5.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.215899 |
| 6 1 | 1 2 | 17 | | 0.916868 |
| 6 1 | 2 2 | 18 | | -0.260302 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.056312 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.042190 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.051873 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.048407 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.047027 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.043990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196217
Printed all double excitations greater than 0.038718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3910 %
Double Excitation Contribution : 3.6090 %
||T1||/||T2|| : 5.1680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.951759 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.051590 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.046893 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.052037 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.047048 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.056235 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.057720 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.042845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3191 %
Double Excitation Contribution : 3.6809 %
||T1||/||T2|| : 5.1154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.971975 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.052779 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.064796 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.042087 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.058292 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.039620 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196285
Printed all double excitations greater than 0.038372
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5271618476 14.3448035767
2 0.6308967167 17.1675729548
3 0.8377117222 22.7952955299
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.964192664372092
@@ 6 2 -107.860457795309870
@@ 6 3 -107.653642789805644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1052 %
Double Excitation Contribution (+/-): 0.2417 % / 0.6531 %
||T1||/||T2|| : 10.5239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.917781 |
| 6 1 | 2 2 | 18 | | -0.359970 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.020599 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.021180 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.023513 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.019248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9027 %
Double Excitation Contribution (+/-): 0.2764 % / 0.8209 %
||T1||/||T2|| : 9.4938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.980307 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.026266 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.023684 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.026392 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.023623 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.030050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7357 %
Double Excitation Contribution (+/-): 0.3977 % / 0.8666 %
||T1||/||T2|| : 8.8373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.949464 |
| 6 1 | 2 2 | 18 | | -0.227752 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.025566 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.024502 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.025400 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.028372 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.029429 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.023805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022488
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5743478133 15.6287990190
2 0.6362204370 17.3124387531
3 0.8455575808 23.0087922025
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.917006698663570
@@ 7 2 -107.855134075015386
@@ 7 3 -107.645796931215074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2523 %
Double Excitation Contribution : 3.7477 %
||T1||/||T2|| : 5.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.215899 |
| 7 1 | 1 2 | 17 | | 0.916868 |
| 7 1 | 2 2 | 18 | | -0.260302 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.042190 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.056312 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.047027 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.048407 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.051873 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.043990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196217
Printed all double excitations greater than 0.038718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3910 %
Double Excitation Contribution : 3.6090 %
||T1||/||T2|| : 5.1680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.951759 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.052037 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.056235 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.047048 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.051590 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.046893 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.057720 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.042845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3191 %
Double Excitation Contribution : 3.6809 %
||T1||/||T2|| : 5.1154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.971975 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.058292 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.039620 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.042087 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.052779 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060159 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.064796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196285
Printed all double excitations greater than 0.038372
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5271618476 14.3448035767
2 0.6308967167 17.1675729548
3 0.8377117222 22.7952955299
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.964192664372092
@@ 7 2 -107.860457795309713
@@ 7 3 -107.653642789805588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1052 %
Double Excitation Contribution (+/-): 0.2417 % / 0.6531 %
||T1||/||T2|| : 10.5239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.917781 |
| 7 1 | 2 2 | 18 | | -0.359970 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.020599 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.019248 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.023513 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.021180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9027 %
Double Excitation Contribution (+/-): 0.2764 % / 0.8209 %
||T1||/||T2|| : 9.4938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.980307 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.026392 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.023623 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.026266 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.023684 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.030050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7357 %
Double Excitation Contribution (+/-): 0.3977 % / 0.8666 %
||T1||/||T2|| : 8.8373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.949464 |
| 7 1 | 2 2 | 18 | | -0.227752 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.025400 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.028372 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.023805 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.025566 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.029429 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.024502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198732
Printed all double excitations greater than 0.022488
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7509706125 20.4349498668
2 0.7578014803 20.6208272359
3 1.0060784735 27.3767878868
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.740383899516488
@@ 8 2 -107.733553031682078
@@ 8 3 -107.485276038539467
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7502 %
Double Excitation Contribution : 2.2498 %
||T1||/||T2|| : 6.5915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.649050 |
| 6 3 | 2 1 | 34 | | -0.254988 |
| 7 2 | 1 1 | 17 | | -0.649050 |
| 7 2 | 2 1 | 18 | | 0.254988 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.006309 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006573 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007322 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.006281 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008613 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006145 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.009712 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.006281 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.006454 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006482 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.006281 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.006454 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008613 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006145 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006482 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.006309 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006573 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007322 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.009712 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.006281 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006648 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.013369 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011904 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.006155 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.011524 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.006083 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.007428 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013369 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011904 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.006155 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.009226 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008402 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.012281 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011524 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.006083 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.011819 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007648 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.011819 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.007648 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.007149 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.007149 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006648 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.006155 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.011524 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011524 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.006083 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.007428 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.013369 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011904 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.009226 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.013369 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011904 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008402 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.012281 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.006155 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.006083 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.011819 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.007648 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.011819 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007648 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.007149 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.007149 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | 21450 | 0.006362 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.006309 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008512 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.006573 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014480 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.006281 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008608 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.023239 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.011917 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.014256 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.021669 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.014817 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.007322 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011778 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.014615 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.006281 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006398 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.019729 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.007891 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.016482 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.006454 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008886 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006835 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.008871 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006737 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.010151 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.028008 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015658 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | 23242 | -0.006362 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006309 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008512 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006573 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.014256 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.006281 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006398 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.028008 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015658 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014480 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.021669 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.014817 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007322 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011778 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.014615 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.006281 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008608 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.019729 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.007891 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.016482 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006454 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008886 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006835 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.008871 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006737 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.010151 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.023239 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.011917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197737
Printed all double excitations greater than 0.006000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4623 %
Double Excitation Contribution : 2.5377 %
||T1||/||T2|| : 6.1972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.655692 |
| 6 3 | 2 1 | 34 | | -0.235705 |
| 7 2 | 1 1 | 17 | | 0.655692 |
| 7 2 | 2 1 | 18 | | -0.235705 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.008895 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008728 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006412 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.010526 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | -0.007492 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008895 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008728 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006412 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.007492 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.010526 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006720 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.009736 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.010441 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.011592 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.016161 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013409 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011947 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.027498 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.016748 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.007445 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.016839 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.015062 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.009364 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | 9086 | -0.009385 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.011958 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.007598 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.007094 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | 11101 | -0.009125 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006720 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011592 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.016161 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013409 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011947 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.027498 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.016748 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.007445 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.009736 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010441 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.016839 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.015062 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.009364 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | 16449 | -0.009385 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.011958 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007598 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.007094 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | 15583 | -0.009125 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | 21450 | -0.006548 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | 0.008763 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006607 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.014950 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.008720 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.024702 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.013863 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.014403 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.022664 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.015271 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007402 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012022 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.015165 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007156 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.020591 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.008250 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.017077 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.006523 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.009226 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007147 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.009116 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006866 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010438 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.028900 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016004 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | 23242 | -0.006548 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008763 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006607 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.014403 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007156 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.028900 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016004 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014950 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.022664 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.015271 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007402 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.012022 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.015165 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008720 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.020591 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008250 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.017077 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006523 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009226 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007147 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009116 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006866 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.010438 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.024702 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.013863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197446
Printed all double excitations greater than 0.006372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6319 %
Double Excitation Contribution : 3.3681 %
||T1||/||T2|| : 5.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.978945 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.044108 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.050157 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.050157 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.047596 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.044108 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.043152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196603
Printed all double excitations greater than 0.036705
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7214319550 19.6311621100
2 0.7513161379 20.4443520906
3 0.9945023181 27.0617846763
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.769922556959770
@@ 8 2 -107.740038374139758
@@ 8 3 -107.496852193873423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3601 %
Double Excitation Contribution (+/-): 0.1775 % / 0.4625 %
||T1||/||T2|| : 12.4605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.636889 |
| 6 3 | 2 1 | 34 | | -0.287709 |
| 7 2 | 1 1 | 17 | | 0.636889 |
| 7 2 | 2 1 | 18 | | -0.287709 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003417 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003706 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.003372 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003420 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003706 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003417 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008931 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.003372 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.008046 |
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003522 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003210 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006213 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005755 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004621 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004953 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004138 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004023 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005819 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004900 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007137 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.006938 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.003430 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003927 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005223 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003339 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.003419 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003210 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004900 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004621 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004953 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004138 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006213 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005755 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004023 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005819 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005223 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003339 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.006938 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.003430 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003927 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.003419 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.007137 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.003742 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003343 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005133 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004024 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003234 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.006993 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003826 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010806 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005640 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006689 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.008743 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.009880 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005085 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006942 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003545 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004158 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005644 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006194 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006795 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009053 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003566 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.007724 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004044 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004186 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | (-) 21483 | -0.003253 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004843 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012890 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006683 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | -0.003742 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003343 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.005133 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.004024 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003234 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.008046 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006689 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.003522 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012890 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006683 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.006993 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.008743 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.009880 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005085 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006942 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003545 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004158 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005644 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006194 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006795 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003826 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.009053 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003566 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.007724 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004044 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004186 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | (-) 23275 | -0.003253 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004843 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008931 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010806 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005640 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1779 %
Double Excitation Contribution (+/-): 0.2183 % / 0.6038 %
||T1||/||T2|| : 10.9833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.653703 |
| 6 3 | 2 1 | 34 | | 0.256962 |
| 7 2 | 1 1 | 17 | | 0.653703 |
| 7 2 | 2 1 | 18 | | -0.256962 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.003688 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004078 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003879 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.003820 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003723 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004078 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.004277 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003879 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003723 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | -0.003688 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009394 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.003820 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.008984 |
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003906 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.004909 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005208 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.008153 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004909 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.005208 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.013616 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.008442 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.003982 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008464 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.008449 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.005588 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007611 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005588 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.004883 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007597 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.004706 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007305 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004023 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | 0.003877 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.004706 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.008153 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004909 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005208 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.013616 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008442 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.003982 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.004909 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005208 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.008449 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007611 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.004883 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | 0.003877 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.004706 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.007305 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004023 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.004706 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.007597 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.004006 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005465 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004286 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007468 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003995 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011982 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006815 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007003 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.009507 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.010910 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005387 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.007461 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003688 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004318 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005932 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006657 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007359 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009934 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003972 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.008300 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004478 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004467 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005111 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013822 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007073 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.004006 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005465 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004286 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.008984 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007003 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | 0.003906 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.013822 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007073 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007468 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.009507 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.010910 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.005387 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007461 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003688 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.004318 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.005932 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.006657 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.007359 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.003995 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.009934 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003972 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.008300 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004478 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.004467 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005111 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.009394 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.011982 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.006815 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.004277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.003627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0344 %
Double Excitation Contribution (+/-): 0.2286 % / 0.7370 %
||T1||/||T2|| : 10.1273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.982052 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.021709 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.024658 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.024658 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.021709 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | -0.021210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019653
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -108.4913545120038947
Iter. 1: Coupled cluster CCSD energy : -108.4945730397053438
Iter. 2: Coupled cluster CCSD energy : -108.4989652048003990
Iter. 3: Coupled cluster CCSD energy : -108.4989338681019859
Iter. 4: Coupled cluster CCSD energy : -108.4989517987105216
Iter. 5: Coupled cluster CCSD energy : -108.4989598261495729
Iter. 6: Coupled cluster CCSD energy : -108.4989601932318664
Iter. 7: Coupled cluster CCSD energy : -108.4989604146616955
Iter. 8: Coupled cluster CCSD energy : -108.4989604209185075
CCSD energy converged to within 0.10D-07 is -108.498960420919
Final 2-norm of the CC vector function: 1.94108607D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.1504570805
Total RSTAR energy: -108.4913545120
Total CCSD energy: -108.4989604209
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6401495042 17.4193541114
2 0.6450839741 17.5536278680
3 0.7301257580 19.8677325214
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.858810916689634
@@ 1 2 -107.853876446777605
@@ 1 3 -107.768834662958511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2159 %
Double Excitation Contribution : 4.7841 %
||T1||/||T2|| : 4.4612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.814183 |
| 1 1 | 2 2 | 29 | | -0.266297 |
| 5 5 | 1 1 | 85 | | -0.459385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.050985 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.049438 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.055867 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.049438 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.055867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195157
Printed all double excitations greater than 0.043745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7398 %
Double Excitation Contribution : 4.2602 %
||T1||/||T2|| : 4.7406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.573844 |
| 5 5 | 1 1 | 85 | | 0.766403 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.086106 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.045247 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.051373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.195693
Printed all double excitations greater than 0.041280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0466 %
Double Excitation Contribution : 4.9534 %
||T1||/||T2|| : 4.3804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.913108 |
| 5 5 | 1 1 | 85 | | -0.254691 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.076012 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.045664 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.050314 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.056947 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.050314 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.056947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.194984
Printed all double excitations greater than 0.044512
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5688756234 15.4798931560
2 0.6345432536 17.2668002727
3 0.7192898734 19.5728731046
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.930084797519228
@@ 1 2 -107.864417167276400
@@ 1 3 -107.779670547476940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1217 %
Double Excitation Contribution (+/-): 0.2449 % / 0.6333 %
||T1||/||T2|| : 10.6235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.779351 |
| 5 5 | 1 1 | 85 | | 0.583896 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.019016 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.018788 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.018788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4707 %
Double Excitation Contribution (+/-): 0.3321 % / 1.1972 %
||T1||/||T2|| : 8.0243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.563285 |
| 1 1 | 2 2 | 29 | | 0.393246 |
| 5 5 | 1 1 | 85 | | 0.705468 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.036851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198465
Printed all double excitations greater than 0.024733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4257 %
Double Excitation Contribution (+/-): 0.3514 % / 1.2229 %
||T1||/||T2|| : 7.9070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.895710 |
| 5 5 | 1 1 | 85 | | -0.347394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.025645 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.030662 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.028153 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.028153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025094
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6064415931 16.5021151895
2 0.6349937311 17.2790583877
3 0.8138502786 22.1459926216
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.892518827865601
@@ 2 2 -107.863966689824039
@@ 2 3 -107.685110142274027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0314 %
Double Excitation Contribution : 4.9686 %
||T1||/||T2|| : 4.3734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.940214 |
| 6 5 | 2 1 | 67 | | -0.202724 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.051557 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.049956 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.056533 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.047419 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.075448 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.064761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194968
Printed all double excitations greater than 0.044581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3868 %
Double Excitation Contribution : 4.6132 %
||T1||/||T2|| : 4.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.960629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081267 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.047529 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049950 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.057162 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049583 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.057081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0354 %
Double Excitation Contribution : 3.9646 %
||T1||/||T2|| : 4.9217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.961953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.056001 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.042775 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.045579 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.056905 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.039847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195995
Printed all double excitations greater than 0.039823
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5236562979 14.2494127158
2 0.6240325883 16.9807905207
3 0.8035849818 21.8666596850
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.975304123032160
@@ 2 2 -107.874927832582827
@@ 2 3 -107.695375439123879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9929 %
Double Excitation Contribution (+/-): 0.1756 % / 0.8315 %
||T1||/||T2|| : 9.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.914526 |
| 6 5 | 2 1 | 67 | | -0.363905 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.023998 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027111 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.022583 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.022969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6220 %
Double Excitation Contribution (+/-): 0.2983 % / 1.0797 %
||T1||/||T2|| : 8.4598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.973641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.028081 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.024917 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.025034 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028664 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.025226 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7497 %
Double Excitation Contribution (+/-): 0.3057 % / 0.9446 %
||T1||/||T2|| : 8.8872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.959810 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.022741 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.023202 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.023531 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022363
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6064415931 16.5021151895
2 0.6349937311 17.2790583877
3 0.8138502786 22.1459926216
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.892518827865587
@@ 3 2 -107.863966689823954
@@ 3 3 -107.685110142273984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0314 %
Double Excitation Contribution : 4.9686 %
||T1||/||T2|| : 4.3734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.940214 |
| 7 5 | 2 1 | 67 | | -0.202724 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.051557 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.075448 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.064761 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.047419 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.049956 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.056533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194968
Printed all double excitations greater than 0.044581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3868 %
Double Excitation Contribution : 4.6132 %
||T1||/||T2|| : 4.5472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.960629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081267 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.047529 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049583 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.057081 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049950 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.057162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0354 %
Double Excitation Contribution : 3.9646 %
||T1||/||T2|| : 4.9217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.961953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.042775 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.056001 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.045579 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.056905 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.039847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195995
Printed all double excitations greater than 0.039823
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5236562979 14.2494127158
2 0.6240325883 16.9807905207
3 0.8035849818 21.8666596850
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.975304123032146
@@ 3 2 -107.874927832582756
@@ 3 3 -107.695375439123850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9929 %
Double Excitation Contribution (+/-): 0.1756 % / 0.8315 %
||T1||/||T2|| : 9.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.914526 |
| 7 5 | 2 1 | 67 | | -0.363905 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.022969 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.022583 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.023998 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6220 %
Double Excitation Contribution (+/-): 0.2983 % / 1.0797 %
||T1||/||T2|| : 8.4598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.973641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.028081 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.024917 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.025226 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028423 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.025034 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7497 %
Double Excitation Contribution (+/-): 0.3057 % / 0.9446 %
||T1||/||T2|| : 8.8872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.959810 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.022741 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.023202 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.023531 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022363
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8291252783 22.5616465056
2 0.8330663104 22.6688874437
3 0.9996353238 27.2014608656
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.669835142632053
@@ 4 2 -107.665894110553964
@@ 4 3 -107.499325097125720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1969 %
Double Excitation Contribution : 3.8031 %
||T1||/||T2|| : 5.0293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.689127 |
| 3 2 | 1 1 | 17 | | 0.689127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.039520 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.041382 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.041382 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.039520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.039003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1744 %
Double Excitation Contribution : 3.8256 %
||T1||/||T2|| : 5.0139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.689534 |
| 3 2 | 1 1 | 17 | | 0.689534 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.040738 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.040738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196137
Printed all double excitations greater than 0.039118
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7347 %
Double Excitation Contribution : 6.2653 %
||T1||/||T2|| : 3.8679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.964957 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.062712 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.083721 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.050175 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.050175 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.050701 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.056717 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.050701 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.056717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.193633
Printed all double excitations greater than 0.050061
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8204405577 22.3253232359
2 0.8341559900 22.6985391351
3 0.9876170613 26.8744273084
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.678519863258572
@@ 4 2 -107.664804430912540
@@ 4 3 -107.511343359580579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8398 %
Double Excitation Contribution (+/-): 0.2724 % / 0.8878 %
||T1||/||T2|| : 9.2298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.696134 |
| 3 2 | 1 1 | 17 | | 0.696134 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005580 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006332 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006679 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006910 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005854 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004353 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007894 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.004885 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009492 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.012172 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.011961 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006679 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005854 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006910 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005580 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006332 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.005377 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.006355 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.005377 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.007218 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.009778 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.004352 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006029 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.005177 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004353 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007894 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.012172 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.004885 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009492 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.011961 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.007218 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.009778 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005177 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | -0.004352 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006029 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006240 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004976 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016034 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008603 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009803 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004735 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.014528 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005788 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.006544 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.009221 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009992 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013951 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.021100 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007726 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.007940 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005088 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.004966 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009699 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012030 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005147 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013124 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017725 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005755 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007908 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.009075 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012897 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006959 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006240 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004976 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.014528 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006544 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009992 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005788 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013951 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.021100 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.007726 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.007940 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005088 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016034 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008603 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009803 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004735 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | 0.004966 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009699 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012030 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.005147 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013124 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017725 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005755 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007908 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009075 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012897 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006959 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.009221 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004711 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.012605 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.012501 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004711 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.012605 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.012501 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.004956 |
| 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004411 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.004956 |
| 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.004309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7554 %
Double Excitation Contribution (+/-): 0.2818 % / 0.9628 %
||T1||/||T2|| : 8.9079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.698817 |
| 3 2 | 1 1 | 17 | | 0.698817 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005953 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005748 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006511 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.005748 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006511 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004821 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.008462 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.005103 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009892 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.013276 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.012937 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005748 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006511 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005748 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006511 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.005568 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.004485 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.005568 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.007672 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010286 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | 0.004865 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006413 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005226 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.004821 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.008462 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.013276 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.005103 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009892 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012937 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.007672 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010286 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005226 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | -0.004865 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006413 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006350 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004982 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.018702 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008804 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010062 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004792 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015770 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.006071 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.006409 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010344 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010155 |
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004618 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005116 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013843 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.021308 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007532 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.007852 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005116 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.005023 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009709 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012038 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005163 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013015 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017797 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005713 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007927 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.009024 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012971 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.007024 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005116 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006350 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.004982 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.015770 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006409 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010155 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.006071 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013843 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021308 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.007532 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.007852 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005116 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.018702 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008804 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010062 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | -0.004792 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.005023 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009709 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012038 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | -0.005163 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.013015 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.017797 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005713 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007927 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009024 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.012971 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.007024 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010344 |
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | -0.004618 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004652 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.012481 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012806 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004652 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.012481 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.012806 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005002 |
| 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004566 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005002 |
| 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | -0.004566 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.004905 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005307 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.004905 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.005307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.004462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6466 %
Double Excitation Contribution (+/-): 0.2493 % / 1.1041 %
||T1||/||T2|| : 8.5373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.984918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.024576 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.023305 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.025614 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.028957 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.025614 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.028957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198642
Printed all double excitations greater than 0.023268
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6112947985 16.6341776268
2 0.6407277768 17.4350897092
3 0.7282719728 19.8172884600
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.887665622445382
@@ 5 2 -107.858232644091458
@@ 5 3 -107.770688448162986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3803 %
Double Excitation Contribution : 4.6197 %
||T1||/||T2|| : 4.5438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.740866 |
| 5 1 | 1 2 | 29 | | 0.593377 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.052705 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.063795 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.062036 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.082006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7611 %
Double Excitation Contribution : 5.2389 %
||T1||/||T2|| : 4.2530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.578299 |
| 1 5 | 2 1 | 90 | | 0.309024 |
| 5 1 | 1 2 | 29 | | 0.711848 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.057111 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.047617 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.047617 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.059677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194691
Printed all double excitations greater than 0.045777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1012 %
Double Excitation Contribution : 4.8988 %
||T1||/||T2|| : 4.4060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.914159 |
| 5 1 | 1 2 | 29 | | -0.259354 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.056270 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.050141 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.050141 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.056270 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.071362 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.048080 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.059090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195040
Printed all double excitations greater than 0.044267
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5690412333 15.4843996310
2 0.6362203650 17.3124367936
3 0.6862233565 18.6730874072
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.929919187604767
@@ 5 2 -107.862740055940563
@@ 5 3 -107.812737064430877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1581 %
Double Excitation Contribution (+/-): 0.1656 % / 0.6763 %
||T1||/||T2|| : 10.8526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.767977 |
| 5 1 | 1 2 | 29 | | 0.592898 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004052 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.009567 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.007427 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.005902 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.009700 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.007860 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | 0.003707 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005814 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004027 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008120 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006547 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.011948 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.011575 |
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | 0.003679 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.011110 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007219 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.011110 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007219 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.005793 |
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004777 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.008773 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.011733 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005025 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004963 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006500 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009106 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.017882 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004231 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.006801 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004702 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.007632 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014569 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004963 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.007632 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014569 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006500 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009106 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.017882 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004231 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.006801 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004702 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.008773 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.011733 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005025 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.012240 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008100 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.012240 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008100 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.005297 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.009190 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.007880 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010425 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.004927 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007336 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006463 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005497 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009760 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.011446 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004859 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.007751 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005496 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.007893 |
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004009 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.010769 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.010326 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008458 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.005508 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.008751 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.011002 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.004539 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.006477 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004941 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.007837 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006187 |
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.004829 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.005867 |
| 5 6 2 5 | 21 6 1 1 | 53 71 | (-) 18743 | 0.003868 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008919 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004059 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004941 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.010769 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.010326 |
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004009 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.011002 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004539 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.006477 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008458 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.005508 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.008751 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.007837 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006187 |
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.004829 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004941 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.005867 |
| 5 7 3 5 | 21 6 1 1 | 61 71 | (-) 25474 | 0.003868 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008919 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004059 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004941 |
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004059 |
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.003670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4298 %
Double Excitation Contribution (+/-): 0.3212 % / 1.2490 %
||T1||/||T2|| : 7.9176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.584871 |
| 1 5 | 2 1 | 90 | | 0.372761 |
| 5 1 | 1 2 | 29 | | 0.699712 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.029046 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.028267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2942 %
Double Excitation Contribution (+/-): 0.1800 % / 0.5258 %
||T1||/||T2|| : 11.8607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.617520 |
| 6 2 | 2 1 | 58 | | 0.315844 |
| 7 3 | 1 1 | 73 | | -0.617520 |
| 7 3 | 2 1 | 74 | | 0.315844 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011072 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008282 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008504 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006869 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.009359 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.007576 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.005066 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.004229 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (-) 6276 | 0.003425 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003927 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006221 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010896 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.005507 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004822 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (+) 6303 | 0.003982 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.005407 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005470 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.006395 |
| 1 2 5 2 | 7 1 1 1 | 95 55 | (-) 6305 | -0.003916 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004229 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (-) 8068 | 0.003425 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006221 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010896 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.005507 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004822 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (+) 8095 | 0.003982 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005407 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005470 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.006395 |
| 5 3 1 3 | 19 2 2 1 | 47 71 | (-) 8097 | -0.003916 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003927 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008459 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008504 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007406 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006869 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003919 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004393 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011072 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008282 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.009359 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.007576 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.005066 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004426 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007088 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007088 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.005284 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004102 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.006848 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006357 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.006848 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006357 |
| 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003729 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004426 |
| 5 2 2 1 | 25 2 1 1 | 57 2 | (-) 13020 | -0.003729 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005155 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004250 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006764 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004255 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.005194 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.005284 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.005296 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005012 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005563 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.006095 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004826 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004426 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006766 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.005271 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | 0.003565 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003648 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004569 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.004018 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.006766 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005271 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004569 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.004018 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005046 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.006848 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006357 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004426 |
| 7 3 1 1 | 14 2 2 1 | 30 2 | (-) 19716 | -0.003729 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004255 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007088 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.005194 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.005284 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004102 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004426 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.005155 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006848 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006357 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004250 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006764 |
| 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | -0.003729 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007088 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.005284 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.006766 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005271 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.004018 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004569 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005046 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.006095 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004826 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004426 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.006766 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.005271 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003565 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003648 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004569 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.004018 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.005296 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005012 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005563 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008459 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007406 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004393 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.003361
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5723206168 15.5736361959
2 0.6358161633 17.3014379071
3 0.8453045564 23.0019070589
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.926639804087685
@@ 6 2 -107.863144257595962
@@ 6 3 -107.653655864507968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2070 %
Double Excitation Contribution : 4.7930 %
||T1||/||T2|| : 4.4569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.226357 |
| 6 1 | 1 2 | 17 | | 0.907103 |
| 6 1 | 2 2 | 18 | | -0.266053 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.069442 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.044932 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.060775 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.051608 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.052285 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.044182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195148
Printed all double excitations greater than 0.043786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5723 %
Double Excitation Contribution : 4.4277 %
||T1||/||T2|| : 4.6460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.944966 |
| 6 1 | 1 2 | 17 | | -0.198080 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.055460 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.048428 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.055896 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.048975 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.050769 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.062317 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.049131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195522
Printed all double excitations greater than 0.042084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7541 %
Double Excitation Contribution : 4.2459 %
||T1||/||T2|| : 4.7489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.967480 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.043535 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.066240 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.046517 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.056988 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.051359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041211
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5255631825 14.3013016851
2 0.6291487679 17.1200088488
3 0.8376676892 22.7940973316
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.973397238439063
@@ 6 2 -107.869811653010416
@@ 6 3 -107.661292731699547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9511 %
Double Excitation Contribution (+/-): 0.2103 % / 0.8386 %
||T1||/||T2|| : 9.7126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.913986 |
| 6 1 | 2 2 | 18 | | -0.365260 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.024280 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.022579 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027288 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.020815 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.020567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7019 %
Double Excitation Contribution (+/-): 0.2117 % / 1.0863 %
||T1||/||T2|| : 8.7200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.977957 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.028577 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.025249 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.028651 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.024924 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.037288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6691 %
Double Excitation Contribution (+/-): 0.3247 % / 1.0062 %
||T1||/||T2|| : 8.6102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.951484 |
| 6 1 | 2 2 | 18 | | -0.215910 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.024457 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.025555 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.028931 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.025371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023073
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5723206168 15.5736361959
2 0.6358161633 17.3014379071
3 0.8453045564 23.0019070589
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.926639804087671
@@ 7 2 -107.863144257595891
@@ 7 3 -107.653655864507869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2070 %
Double Excitation Contribution : 4.7930 %
||T1||/||T2|| : 4.4569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.226357 |
| 7 1 | 1 2 | 17 | | 0.907103 |
| 7 1 | 2 2 | 18 | | -0.266053 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.044932 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.069442 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.052285 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.051608 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.060775 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.044182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195148
Printed all double excitations greater than 0.043786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5723 %
Double Excitation Contribution : 4.4277 %
||T1||/||T2|| : 4.6460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.944966 |
| 7 1 | 1 2 | 17 | | -0.198080 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.055896 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.050769 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.048975 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.055460 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.048428 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.062317 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.049131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195522
Printed all double excitations greater than 0.042084
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7541 %
Double Excitation Contribution : 4.2459 %
||T1||/||T2|| : 4.7489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.967480 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.056988 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.046517 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.043535 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.051359 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.066240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195708
Printed all double excitations greater than 0.041211
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5255631825 14.3013016851
2 0.6291487679 17.1200088488
3 0.8376676892 22.7940973316
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.973397238439048
@@ 7 2 -107.869811653010331
@@ 7 3 -107.661292731699504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9511 %
Double Excitation Contribution (+/-): 0.2103 % / 0.8386 %
||T1||/||T2|| : 9.7126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.913986 |
| 7 1 | 2 2 | 18 | | -0.365260 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.024280 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.020815 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027288 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.022579 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.020567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7019 %
Double Excitation Contribution (+/-): 0.2117 % / 1.0863 %
||T1||/||T2|| : 8.7200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.977957 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.028651 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.024924 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.028577 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.025249 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.037288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198698
Printed all double excitations greater than 0.022787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6691 %
Double Excitation Contribution (+/-): 0.3247 % / 1.0062 %
||T1||/||T2|| : 8.6102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.951484 |
| 7 1 | 2 2 | 18 | | -0.215910 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.025555 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.028931 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.025371 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.024457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023073
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7475794910 20.3426727573
2 0.7516861649 20.4544210387
3 1.0003237618 27.2201942159
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.751380929910511
@@ 8 2 -107.747274256008041
@@ 8 3 -107.498636659149071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2796 %
Double Excitation Contribution : 2.7204 %
||T1||/||T2|| : 5.9799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.645393 |
| 6 3 | 2 1 | 34 | | -0.259468 |
| 7 2 | 1 1 | 17 | | -0.645393 |
| 7 2 | 2 1 | 18 | | 0.259468 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007550 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008225 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010920 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008190 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009152 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.010226 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008190 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008855 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006900 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008190 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008855 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006900 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009152 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007550 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008225 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010920 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.010226 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008190 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.013986 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013321 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007753 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.014875 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.009458 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.012804 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013986 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013321 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.007753 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.013502 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008435 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.015014 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014875 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.009458 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014048 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010094 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.014048 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010094 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009082 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007242 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009082 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007242 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007993 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007376 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.007753 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.014875 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014875 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.009458 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.012804 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.013986 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013321 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.013502 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.013986 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013321 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008435 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.015014 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007753 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.009458 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.014048 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010094 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007242 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014048 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010094 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009082 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007242 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009082 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007993 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007376 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.007550 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007218 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008225 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.012789 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008190 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010219 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.019573 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.011543 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.012151 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.021059 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.015193 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010920 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.012492 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.015000 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008190 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007112 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.020292 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.007259 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.017969 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008855 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008263 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.008966 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007177 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.011484 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006900 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.025895 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016617 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.007550 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007218 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008225 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.012151 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008190 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007112 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.025895 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016617 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.012789 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.021059 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.015193 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010920 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.012492 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.015000 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008190 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010219 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.020292 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.007259 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.017969 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008855 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008263 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.008966 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007177 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.011484 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006900 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.019573 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.011543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197261
Printed all double excitations greater than 0.006597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3768 %
Double Excitation Contribution : 3.6232 %
||T1||/||T2|| : 5.1575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.649379 |
| 6 3 | 2 1 | 34 | | -0.241383 |
| 7 2 | 1 1 | 17 | | 0.649379 |
| 7 2 | 2 1 | 18 | | -0.241383 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.047709 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.047709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196343
Printed all double excitations greater than 0.038070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0951 %
Double Excitation Contribution : 4.9049 %
||T1||/||T2|| : 4.4032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.970727 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.049110 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.055926 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.055926 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.050522 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.049110 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.054770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195033
Printed all double excitations greater than 0.044294
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7175887899 19.5265842654
2 0.7442496702 20.2520637230
3 0.9868417151 26.8533290639
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.781371631066278
@@ 8 2 -107.754710750752423
@@ 8 3 -107.512118705820598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2714 %
Double Excitation Contribution (+/-): 0.1556 % / 0.5731 %
||T1||/||T2|| : 11.6724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.634379 |
| 6 3 | 2 1 | 34 | | -0.292521 |
| 7 2 | 1 1 | 17 | | 0.634379 |
| 7 2 | 2 1 | 18 | | -0.292521 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003771 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003771 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007099 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006851 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006863 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006637 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004095 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.003657 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.004822 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004467 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005487 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.006602 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004361 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007347 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006866 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004426 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006367 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.003830 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004209 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.006622 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004712 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004056 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003782 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003597 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006530 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004689 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004399 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | -0.003639 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003650 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006866 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004426 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.004822 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004467 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005487 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.006602 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006863 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006637 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004361 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007347 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004095 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.003657 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006530 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004689 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | -0.003639 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.006622 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004712 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004056 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003782 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003597 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004399 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006367 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.003830 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004209 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003650 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003858 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004405 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003532 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004068 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.006501 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004464 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009376 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005584 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005831 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007948 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.009727 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004543 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.007233 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005407 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.003847 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006023 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005884 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007039 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004137 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003452 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009469 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.008513 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004481 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003971 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004322 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | (-) 21483 | -0.003470 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005547 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003428 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012398 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007078 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003858 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004405 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003532 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004068 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006851 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005831 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004137 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003452 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012398 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007078 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.006501 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007948 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.009727 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.004543 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.007233 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005407 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.003847 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006023 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005884 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007039 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004464 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.009469 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.008513 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004481 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.003971 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004322 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | (-) 23275 | -0.003470 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005547 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003428 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007099 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009376 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199270
Printed all double excitations greater than 0.003414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8921 %
Double Excitation Contribution (+/-): 0.1906 % / 0.9173 %
||T1||/||T2|| : 9.4476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.649484 |
| 6 3 | 2 1 | 34 | | 0.264470 |
| 7 2 | 1 1 | 17 | | 0.649484 |
| 7 2 | 2 1 | 18 | | -0.264470 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.024509 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.024509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198889
Printed all double excitations greater than 0.021052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4056 %
Double Excitation Contribution (+/-): 0.1826 % / 1.4118 %
||T1||/||T2|| : 7.8563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.980524 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.025915 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.028699 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.028699 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.025915 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.029241 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.029241 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | -0.028891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.025254
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -108.4989604209185075
Iter. 1: Coupled cluster CC3 energy : -108.5098118284858373
Iter. 2: Coupled cluster CC3 energy : -108.5098638154806707
Iter. 3: Coupled cluster CC3 energy : -108.5100495141316657
Iter. 4: Coupled cluster CC3 energy : -108.5100524470621224
Iter. 5: Coupled cluster CC3 energy : -108.5100501822501542
Iter. 6: Coupled cluster CC3 energy : -108.5100505675636526
Iter. 7: Coupled cluster CC3 energy : -108.5100505810350739
Iter. 8: Coupled cluster CC3 energy : -108.5100505866175951
CC3 energy converged to within 0.10D-07 is -108.510050586618
Final 2-norm of the CC vector function: 5.87517061D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.1504570805
Total RSTAR energy: -108.4989604209
Total CC3 energy: -108.5100505866
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.730126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6376009811 17.3500052700
2 0.6435639695 17.5122664371
3 0.7275034386 19.7963755830
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.872449605492534
@@ 1 2 -107.866486617140822
@@ 1 3 -107.782547147975706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8482 %
Double Excitation Contribution : 6.1518 %
||T1||/||T2|| : 3.9058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.854295 |
| 1 1 | 2 2 | 29 | | -0.248813 |
| 5 5 | 1 1 | 85 | | -0.373391 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067143 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.060130 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.064776 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.060130 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.064776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193751
Printed all double excitations greater than 0.049606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7686 %
Double Excitation Contribution : 5.2314 %
||T1||/||T2|| : 4.2562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.422090 |
| 5 5 | 1 1 | 85 | | 0.845966 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.098698 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057267 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.049276 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.049276 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.057161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194698
Printed all double excitations greater than 0.045745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6491 %
Double Excitation Contribution : 6.3509 %
||T1||/||T2|| : 3.8400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.907141 |
| 5 5 | 1 1 | 85 | | -0.252697 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.091273 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.054450 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.059023 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.063651 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.059023 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.063651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.193545
Printed all double excitations greater than 0.050402
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= 0.727503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.637597 17.349906
2 0.643561 17.512197
3 0.727501 19.796320
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.782549200406422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8482 %
Double Excitation Contribution : 6.1518 %
||T1||/||T2|| : 3.9058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.854325 |
| 1 1 | 2 2 | 29 | | -0.248798 |
| 5 5 | 1 1 | 85 | | -0.373331 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067145 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.060131 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.064777 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.060131 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.064777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193751
Printed all double excitations greater than 0.049606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7686 %
Double Excitation Contribution : 5.2314 %
||T1||/||T2|| : 4.2562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.422124 |
| 5 5 | 1 1 | 85 | | 0.845952 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.098699 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057266 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.049275 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.049275 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.057161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.194698
Printed all double excitations greater than 0.045744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6491 %
Double Excitation Contribution : 6.3509 %
||T1||/||T2|| : 3.8400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.907144 |
| 5 5 | 1 1 | 85 | | -0.252690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.091273 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.054451 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.059023 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.063651 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.059023 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.063651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.193545
Printed all double excitations greater than 0.050402
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= 0.643561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.637630 17.350798
2 0.643552 17.511954
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.866498105677749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8901 %
Double Excitation Contribution : 6.1099 %
||T1||/||T2|| : 3.9201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.854952 |
| 1 1 | 2 2 | 29 | | -0.248667 |
| 5 5 | 1 1 | 85 | | -0.372548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.066703 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.059864 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.064623 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.059864 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.064623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.193794
Printed all double excitations greater than 0.049437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8003 %
Double Excitation Contribution : 5.1997 %
||T1||/||T2|| : 4.2699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.423910 |
| 5 5 | 1 1 | 85 | | 0.845359 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.098227 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.056946 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.049074 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.049074 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.056984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.194731
Printed all double excitations greater than 0.045606
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.637630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.637634 17.350892
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.872417008810288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8928 %
Double Excitation Contribution : 6.1072 %
||T1||/||T2|| : 3.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.854964 |
| 1 1 | 2 2 | 29 | | -0.248678 |
| 5 5 | 1 1 | 85 | | -0.372549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.066676 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.059847 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.064611 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.059847 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.064611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.193797
Printed all double excitations greater than 0.049426
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.719290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5679538142 15.4548094522
2 0.6330865753 17.2271620375
3 0.7170311376 19.5114097746
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.942096772399523
@@ 1 2 -107.876964011360030
@@ 1 3 -107.793019449059372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9176 %
Double Excitation Contribution (+/-): 0.3200 % / 0.7625 %
||T1||/||T2|| : 9.5595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.784514 |
| 5 5 | 1 1 | 85 | | 0.575639 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.023383 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.020943 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.020943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0123 %
Double Excitation Contribution (+/-): 0.4349 % / 1.5528 %
||T1||/||T2|| : 7.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.546802 |
| 1 1 | 2 2 | 29 | | 0.390437 |
| 5 5 | 1 1 | 85 | | 0.716760 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.045211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9455 %
Double Excitation Contribution (+/-): 0.4623 % / 1.5921 %
||T1||/||T2|| : 6.9047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.895761 |
| 5 5 | 1 1 | 85 | | -0.343588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.031688 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.036328 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.028917 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.031548 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.028917 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.031548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197935
Printed all double excitations greater than 0.028667
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= 0.717031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567951 15.454728
2 0.633080 17.226986
3 0.717025 19.511234
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.793025896051148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9176 %
Double Excitation Contribution (+/-): 0.3200 % / 0.7625 %
||T1||/||T2|| : 9.5595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.784520 |
| 5 5 | 1 1 | 85 | | 0.575632 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.023383 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.020943 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.020943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198915
Printed all double excitations greater than 0.020808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0123 %
Double Excitation Contribution (+/-): 0.4349 % / 1.5528 %
||T1||/||T2|| : 7.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.546798 |
| 1 1 | 2 2 | 29 | | 0.390425 |
| 5 5 | 1 1 | 85 | | 0.716769 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.045212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9455 %
Double Excitation Contribution (+/-): 0.4623 % / 1.5921 %
||T1||/||T2|| : 6.9047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.895768 |
| 5 5 | 1 1 | 85 | | -0.343574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.031689 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.036328 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.028917 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.031548 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.028917 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.031548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197935
Printed all double excitations greater than 0.028667
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= 0.633080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567944 15.454552
2 0.633089 17.227221
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.876961862002261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9230 %
Double Excitation Contribution (+/-): 0.3177 % / 0.7594 %
||T1||/||T2|| : 9.5837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.784461 |
| 5 5 | 1 1 | 85 | | 0.575761 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.023240 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.020903 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.020903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0262 %
Double Excitation Contribution (+/-): 0.4318 % / 1.5420 %
||T1||/||T2|| : 7.0472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.547166 |
| 1 1 | 2 2 | 29 | | 0.390390 |
| 5 5 | 1 1 | 85 | | 0.716607 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.044915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028099
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.567944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567938 15.454368
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.942113000439235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9263 %
Double Excitation Contribution (+/-): 0.3163 % / 0.7574 %
||T1||/||T2|| : 9.5988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.784503 |
| 5 5 | 1 1 | 85 | | 0.575748 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.023162 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.020880 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.020880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198923
Printed all double excitations greater than 0.020724
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.813850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6054640194 16.4755140578
2 0.6329523776 17.2235103323
3 0.8090632364 22.0157305772
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.904586567195622
@@ 2 2 -107.877098209060733
@@ 2 3 -107.700987350168333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8315 %
Double Excitation Contribution : 6.1685 %
||T1||/||T2|| : 3.9002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.932892 |
| 6 5 | 2 1 | 67 | | -0.201340 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061958 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.059305 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.063769 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054945 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.088472 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.072603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193733
Printed all double excitations greater than 0.049673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0945 %
Double Excitation Contribution : 5.9055 %
||T1||/||T2|| : 3.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.953603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.098472 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.056704 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.058867 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.064086 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.057937 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.063670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194005
Printed all double excitations greater than 0.048603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9328 %
Double Excitation Contribution : 5.0672 %
||T1||/||T2|| : 4.3284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.956986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.065523 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.051580 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.054851 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.067799 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.047354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045021
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= 0.809063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605463 16.475497
2 0.632949 17.223430
3 0.809064 22.015749
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.700986685347075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8315 %
Double Excitation Contribution : 6.1685 %
||T1||/||T2|| : 3.9002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.932891 |
| 6 5 | 2 1 | 67 | | -0.201339 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061958 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.059305 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.063769 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054945 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.088472 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.072603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193733
Printed all double excitations greater than 0.049673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0945 %
Double Excitation Contribution : 5.9055 %
||T1||/||T2|| : 3.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.953598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.098471 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.056704 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.058867 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.064085 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.057937 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.063669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194005
Printed all double excitations greater than 0.048602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9328 %
Double Excitation Contribution : 5.0672 %
||T1||/||T2|| : 4.3284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.956986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.065523 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.051580 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.054851 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.067798 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.047354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045021
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= 0.632949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605513 16.476845
2 0.632989 17.224510
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.877061457803720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8981 %
Double Excitation Contribution : 6.1019 %
||T1||/||T2|| : 3.9228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.933212 |
| 6 5 | 2 1 | 67 | | -0.201165 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061248 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.058764 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.063436 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054434 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.087754 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.072260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193802
Printed all double excitations greater than 0.049404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1781 %
Double Excitation Contribution : 5.8219 %
||T1||/||T2|| : 4.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.953823 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.097208 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.055996 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.058341 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.063748 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.057456 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.063350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194091
Printed all double excitations greater than 0.048257
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605523 16.477126
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.904527326254865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9066 %
Double Excitation Contribution : 6.0934 %
||T1||/||T2|| : 3.9257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.933262 |
| 6 5 | 2 1 | 67 | | -0.201136 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061161 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.058706 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.063395 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054367 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.087673 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.072217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193811
Printed all double excitations greater than 0.049370
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.803585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5237587208 14.2521997839
2 0.6226198715 16.9423485404
3 0.7995053982 21.7556485695
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.986291865856728
@@ 2 2 -107.887430715107882
@@ 2 3 -107.710545188375491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7780 %
Double Excitation Contribution (+/-): 0.2119 % / 1.0101 %
||T1||/||T2|| : 8.9908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.913347 |
| 6 5 | 2 1 | 67 | | -0.364917 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028272 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.030507 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026430 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.025372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2332 %
Double Excitation Contribution (+/-): 0.3894 % / 1.3774 %
||T1||/||T2|| : 7.4565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.971745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.034206 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.029604 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029425 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.032091 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029487 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.031685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3733 %
Double Excitation Contribution (+/-): 0.4070 % / 1.2198 %
||T1||/||T2|| : 7.7764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.959439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026909 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026005 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.027693 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.028981 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025509
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= 0.799505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523755 14.252087
2 0.622610 16.942078
3 0.799499 21.755485
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.710551211406127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7780 %
Double Excitation Contribution (+/-): 0.2119 % / 1.0101 %
||T1||/||T2|| : 8.9908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.913347 |
| 6 5 | 2 1 | 67 | | -0.364917 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028272 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.030507 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026430 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.025372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2332 %
Double Excitation Contribution (+/-): 0.3894 % / 1.3774 %
||T1||/||T2|| : 7.4565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.971745 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.034206 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.029604 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029425 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.032091 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029487 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.031685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3733 %
Double Excitation Contribution (+/-): 0.4070 % / 1.2198 %
||T1||/||T2|| : 7.7764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.959440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026909 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026005 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.027693 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.028981 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025509
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= 0.622610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523798 14.253272
2 0.622622 16.942410
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.887428451637589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7892 %
Double Excitation Contribution (+/-): 0.2102 % / 1.0006 %
||T1||/||T2|| : 9.0329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.913457 |
| 6 5 | 2 1 | 67 | | -0.364695 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028049 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.030366 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026189 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.025264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2572 %
Double Excitation Contribution (+/-): 0.3839 % / 1.3588 %
||T1||/||T2|| : 7.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.971824 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033753 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.029261 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029171 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.031931 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029242 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.031535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026403
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523818 14.253814
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.986232560540969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7947 %
Double Excitation Contribution (+/-): 0.2093 % / 0.9960 %
||T1||/||T2|| : 9.0535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.913525 |
| 6 5 | 2 1 | 67 | | -0.364588 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.027944 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.030298 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026071 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.025212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021957
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.813850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6054640194 16.4755140578
2 0.6329523776 17.2235103323
3 0.8090632364 22.0157305772
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.904586567195594
@@ 3 2 -107.877098209060662
@@ 3 3 -107.700987350168319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8315 %
Double Excitation Contribution : 6.1685 %
||T1||/||T2|| : 3.9002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.932892 |
| 7 5 | 2 1 | 67 | | -0.201340 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061958 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.088472 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.072603 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054945 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.059305 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.063769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193733
Printed all double excitations greater than 0.049673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0945 %
Double Excitation Contribution : 5.9055 %
||T1||/||T2|| : 3.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.953603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.098472 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.056704 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.057937 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.063670 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.058867 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.064086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194005
Printed all double excitations greater than 0.048603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9328 %
Double Excitation Contribution : 5.0672 %
||T1||/||T2|| : 4.3284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.956986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.051580 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.065523 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.054851 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.067799 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.047354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045021
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= 0.809063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605463 16.475497
2 0.632949 17.223430
3 0.809064 22.015749
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.700986685347075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8315 %
Double Excitation Contribution : 6.1685 %
||T1||/||T2|| : 3.9002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.932891 |
| 7 5 | 2 1 | 67 | | -0.201339 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061958 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.088472 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.072603 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054945 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.059305 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.063769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193733
Printed all double excitations greater than 0.049673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0945 %
Double Excitation Contribution : 5.9055 %
||T1||/||T2|| : 3.9917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.953598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.098471 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.056704 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.057937 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.063669 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.058867 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.064085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194005
Printed all double excitations greater than 0.048602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9328 %
Double Excitation Contribution : 5.0672 %
||T1||/||T2|| : 4.3284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.956986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.051580 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.065523 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.054851 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.067798 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.047354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045021
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= 0.632949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605513 16.476845
2 0.632989 17.224510
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.877061457803634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8981 %
Double Excitation Contribution : 6.1019 %
||T1||/||T2|| : 3.9228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.933212 |
| 7 5 | 2 1 | 67 | | -0.201165 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061248 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.087754 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.072260 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054434 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.058764 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.063436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193802
Printed all double excitations greater than 0.049404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1781 %
Double Excitation Contribution : 5.8219 %
||T1||/||T2|| : 4.0220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.953823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.097208 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.055996 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.057456 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.063350 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.058341 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.063748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194091
Printed all double excitations greater than 0.048257
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.605523 16.477126
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.904527326254851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9066 %
Double Excitation Contribution : 6.0934 %
||T1||/||T2|| : 3.9257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.933262 |
| 7 5 | 2 1 | 67 | | -0.201136 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061161 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.087673 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.072217 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054367 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.058706 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.063395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.193811
Printed all double excitations greater than 0.049370
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.803585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5237587208 14.2521997839
2 0.6226198715 16.9423485404
3 0.7995053982 21.7556485695
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.986291865856714
@@ 3 2 -107.887430715107811
@@ 3 3 -107.710545188375491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7780 %
Double Excitation Contribution (+/-): 0.2119 % / 1.0101 %
||T1||/||T2|| : 8.9908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.913347 |
| 7 5 | 2 1 | 67 | | -0.364917 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.025372 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026430 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028272 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.030507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2332 %
Double Excitation Contribution (+/-): 0.3894 % / 1.3774 %
||T1||/||T2|| : 7.4565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.971745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.034206 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.029604 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029487 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.031685 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029425 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.032091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3733 %
Double Excitation Contribution (+/-): 0.4070 % / 1.2198 %
||T1||/||T2|| : 7.7764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.959439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026005 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026909 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.027693 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.028981 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025509
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= 0.799505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523755 14.252087
2 0.622610 16.942078
3 0.799499 21.755485
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.710551211406127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7780 %
Double Excitation Contribution (+/-): 0.2119 % / 1.0101 %
||T1||/||T2|| : 8.9908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.913347 |
| 7 5 | 2 1 | 67 | | -0.364917 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.025372 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026430 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028272 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.030507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2332 %
Double Excitation Contribution (+/-): 0.3894 % / 1.3774 %
||T1||/||T2|| : 7.4565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.971745 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.034206 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.029604 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029487 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.031685 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029425 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.032091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198225
Printed all double excitations greater than 0.026584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3733 %
Double Excitation Contribution (+/-): 0.4070 % / 1.2198 %
||T1||/||T2|| : 7.7764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.959440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026005 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026909 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.027693 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.028981 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025509
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= 0.622610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523798 14.253272
2 0.622622 16.942410
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.887428451637518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7892 %
Double Excitation Contribution (+/-): 0.2102 % / 1.0006 %
||T1||/||T2|| : 9.0329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.913457 |
| 7 5 | 2 1 | 67 | | -0.364695 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.025264 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026189 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028049 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.030366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2572 %
Double Excitation Contribution (+/-): 0.3839 % / 1.3588 %
||T1||/||T2|| : 7.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.971824 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033753 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.029261 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029242 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.031535 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029171 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.031931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198250
Printed all double excitations greater than 0.026403
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523818 14.253814
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.986232560540969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7947 %
Double Excitation Contribution (+/-): 0.2093 % / 0.9960 %
||T1||/||T2|| : 9.0535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.913525 |
| 7 5 | 2 1 | 67 | | -0.364588 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.025212 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026071 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.027944 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.030298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021957
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.999635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8247293079 22.4420260668
2 0.8286132851 22.5477144635
3 0.9943096675 27.0565423852
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.685321278706397
@@ 4 2 -107.681437301474986
@@ 4 3 -107.515740919149223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1055 %
Double Excitation Contribution : 4.8945 %
||T1||/||T2|| : 4.4081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.685274 |
| 3 2 | 1 1 | 17 | | 0.685274 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.045909 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.050530 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.050530 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.045909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195044
Printed all double excitations greater than 0.044247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0265 %
Double Excitation Contribution : 4.9735 %
||T1||/||T2|| : 4.3711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.685410 |
| 3 2 | 1 1 | 17 | | 0.685410 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049807 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194963
Printed all double excitations greater than 0.044603
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5405 %
Double Excitation Contribution : 12.4595 %
||T1||/||T2|| : 2.6507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.932972 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.111441 |
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.071787 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.174641 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.093492 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.093492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.187126
Printed all double excitations greater than 0.070596
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= 0.994310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824735 22.442172
2 0.828619 22.547874
3 0.994317 27.056754
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.515733131945638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1075 %
Double Excitation Contribution : 4.8925 %
||T1||/||T2|| : 4.4090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.685281 |
| 3 2 | 1 1 | 17 | | 0.685281 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.045895 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.050513 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.050513 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.045895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0286 %
Double Excitation Contribution : 4.9714 %
||T1||/||T2|| : 4.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.685418 |
| 3 2 | 1 1 | 17 | | 0.685418 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049789 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5405 %
Double Excitation Contribution : 12.4595 %
||T1||/||T2|| : 2.6507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.932972 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.111440 |
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.071788 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.174642 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.093492 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.093492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.187126
Printed all double excitations greater than 0.070596
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= 0.828619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824882 22.446185
2 0.828769 22.551944
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= 0.828769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824882 22.446185
2 0.828769 22.551943
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.681281887559706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1762 %
Double Excitation Contribution : 4.8238 %
||T1||/||T2|| : 4.4419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.685528 |
| 3 2 | 1 1 | 17 | | 0.685528 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.045487 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049866 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.049866 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.045487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1006 %
Double Excitation Contribution : 4.8994 %
||T1||/||T2|| : 4.4058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.685678 |
| 3 2 | 1 1 | 17 | | 0.685678 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049158 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195039
Printed all double excitations greater than 0.044269
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.824882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824887 22.446311
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.685163800073980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1775 %
Double Excitation Contribution : 4.8225 %
||T1||/||T2|| : 4.4425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.685533 |
| 3 2 | 1 1 | 17 | | 0.685533 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.045480 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049860 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.049860 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.045480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.043920
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.987617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8165557615 22.2196125554
2 0.8298428210 22.5811718366
3 0.9861292163 26.8339409844
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.693494825103741
@@ 4 2 -107.680207765599590
@@ 4 3 -107.523921370356462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4718 %
Double Excitation Contribution (+/-): 0.3666 % / 1.1617 %
||T1||/||T2|| : 8.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.695045 |
| 3 2 | 1 1 | 17 | | 0.695045 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025791 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.025791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3563 %
Double Excitation Contribution (+/-): 0.3812 % / 1.2625 %
||T1||/||T2|| : 7.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.697404 |
| 3 2 | 1 1 | 17 | | 0.697404 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.026128 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.026128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2815 %
Double Excitation Contribution (+/-): 0.3288 % / 1.3897 %
||T1||/||T2|| : 7.5624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.983358 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.029600 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.029557 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.032007 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.029557 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.032007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198274
Printed all double excitations greater than 0.026219
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= 0.986129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.816553 22.219546
2 0.829840 22.581104
3 0.986127 26.833872
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.523923903421021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4718 %
Double Excitation Contribution (+/-): 0.3666 % / 1.1617 %
||T1||/||T2|| : 8.0272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.695045 |
| 3 2 | 1 1 | 17 | | 0.695045 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025791 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.025791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3563 %
Double Excitation Contribution (+/-): 0.3812 % / 1.2625 %
||T1||/||T2|| : 7.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.697404 |
| 3 2 | 1 1 | 17 | | 0.697404 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.026128 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.026128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2815 %
Double Excitation Contribution (+/-): 0.3288 % / 1.3897 %
||T1||/||T2|| : 7.5624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.983358 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.029600 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.029557 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.032007 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.029557 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.032007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198274
Printed all double excitations greater than 0.026219
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= 0.829840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.816668 22.222663
2 0.829981 22.584932
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= 0.829981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.816668 22.222669
2 0.829981 22.584937
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.680069385409951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4941 %
Double Excitation Contribution (+/-): 0.3606 % / 1.1453 %
||T1||/||T2|| : 8.0874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.695120 |
| 3 2 | 1 1 | 17 | | 0.695120 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025480 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.025480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3809 %
Double Excitation Contribution (+/-): 0.3750 % / 1.2442 %
||T1||/||T2|| : 7.7949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.697493 |
| 3 2 | 1 1 | 17 | | 0.697493 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025809 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198374
Printed all double excitations greater than 0.025449
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.816668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.816678 22.222944
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.693372397749769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4957 %
Double Excitation Contribution (+/-): 0.3602 % / 1.1441 %
||T1||/||T2|| : 8.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.695125 |
| 3 2 | 1 1 | 17 | | 0.695125 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025462 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.025462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024530
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.728272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6095675664 16.5871772501
2 0.6384028852 17.3718261904
3 0.7271197045 19.7859336465
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.900483020258079
@@ 5 2 -107.871647701399624
@@ 5 3 -107.782930882090227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4002 %
Double Excitation Contribution : 5.5998 %
||T1||/||T2|| : 4.1058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.726835 |
| 5 1 | 1 2 | 29 | | 0.602637 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.060084 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.073166 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.067824 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.092303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1800 %
Double Excitation Contribution : 6.8200 %
||T1||/||T2|| : 3.6963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.590746 |
| 1 5 | 2 1 | 90 | | 0.297130 |
| 5 1 | 1 2 | 29 | | 0.694964 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.065951 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.053306 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.053306 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.076304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193060
Printed all double excitations greater than 0.052230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8051 %
Double Excitation Contribution : 6.1949 %
||T1||/||T2|| : 3.8913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.911411 |
| 5 1 | 1 2 | 29 | | -0.246381 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.063312 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.059442 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.059442 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.063312 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.082623 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.055225 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.070517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.193706
Printed all double excitations greater than 0.049779
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= 0.727120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609567 16.587175
2 0.638402 17.371807
3 0.727119 19.785915
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.782931579494843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4002 %
Double Excitation Contribution : 5.5998 %
||T1||/||T2|| : 4.1058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.726832 |
| 5 1 | 1 2 | 29 | | 0.602641 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.060085 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.073166 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.067824 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.092303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1800 %
Double Excitation Contribution : 6.8200 %
||T1||/||T2|| : 3.6963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.590749 |
| 1 5 | 2 1 | 90 | | 0.297128 |
| 5 1 | 1 2 | 29 | | 0.694962 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.065951 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.053306 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.053306 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.076305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193060
Printed all double excitations greater than 0.052230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8051 %
Double Excitation Contribution : 6.1949 %
||T1||/||T2|| : 3.8913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.911411 |
| 5 1 | 1 2 | 29 | | -0.246379 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.063312 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.059442 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.059442 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.063312 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.082623 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.055225 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.070517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.193706
Printed all double excitations greater than 0.049779
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= 0.638402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609600 16.588066
2 0.638437 17.372751
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.871613730925063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4320 %
Double Excitation Contribution : 5.5680 %
||T1||/||T2|| : 4.1182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.726906 |
| 5 1 | 1 2 | 29 | | 0.602851 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.059864 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.072869 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.067619 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.091893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194352
Printed all double excitations greater than 0.047193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2313 %
Double Excitation Contribution : 6.7687 %
||T1||/||T2|| : 3.7113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.590936 |
| 1 5 | 2 1 | 90 | | 0.297201 |
| 5 1 | 1 2 | 29 | | 0.695148 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.065569 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.053158 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.053158 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.075742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193113
Printed all double excitations greater than 0.052034
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.609600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.609612 16.588397
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.900438192621039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4413 %
Double Excitation Contribution : 5.5587 %
||T1||/||T2|| : 4.1219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.726947 |
| 5 1 | 1 2 | 29 | | 0.602892 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.059795 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.072777 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.067562 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.091782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.194362
Printed all double excitations greater than 0.047154
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.686223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5685139590 15.4700517679
2 0.6346178429 17.2688299493
3 0.6852038289 18.6453446503
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.941536627587240
@@ 5 2 -107.875432743730997
@@ 5 3 -107.824846757717324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9753 %
Double Excitation Contribution (+/-): 0.2047 % / 0.8201 %
||T1||/||T2|| : 9.8278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.763095 |
| 5 1 | 1 2 | 29 | | 0.597719 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004374 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.011784 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008397 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.006748 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.010584 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008310 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005931 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004291 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008468 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006626 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.015282 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004226 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012524 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013243 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007925 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013243 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007925 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.006085 |
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004876 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010103 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.012978 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005304 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.005170 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006712 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009822 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.019506 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004406 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.007094 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004846 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008628 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.016540 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.005170 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008628 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.016540 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006712 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009822 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.019506 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004406 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.007094 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004846 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010103 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.012978 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005304 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013799 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008503 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013799 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008503 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.006438 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.010070 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008353 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010809 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004308 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.005403 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007445 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006508 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005549 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.011870 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.012105 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.004304 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.005526 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.008240 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005961 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008066 |
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004162 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012460 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.011574 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009752 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006085 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.009787 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013308 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005096 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.007156 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005435 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.009076 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006933 |
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.005514 |
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004068 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.006219 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010229 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004522 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005435 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012460 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.011574 |
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004162 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013308 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005096 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.007156 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009752 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006085 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.009787 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.009076 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006933 |
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.005514 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005435 |
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004068 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.006219 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010229 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004522 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005435 |
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004522 |
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.004049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9562 %
Double Excitation Contribution (+/-): 0.4256 % / 1.6182 %
||T1||/||T2|| : 6.9231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.587182 |
| 1 5 | 2 1 | 90 | | 0.362424 |
| 5 1 | 1 2 | 29 | | 0.699352 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.035444 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.033338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1669 %
Double Excitation Contribution (+/-): 0.2168 % / 0.6164 %
||T1||/||T2|| : 10.9102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.618755 |
| 6 2 | 2 1 | 58 | | 0.314393 |
| 7 3 | 1 1 | 73 | | -0.618755 |
| 7 3 | 2 1 | 74 | | 0.314393 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.012925 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008986 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.010192 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007591 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010674 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.008294 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.005289 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.004618 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (-) 6276 | 0.003682 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.004425 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007749 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.012958 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006681 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006242 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (+) 6303 | 0.004513 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.006106 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.006052 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.007002 |
| 1 2 5 2 | 7 1 1 1 | 95 55 | (-) 6305 | -0.004210 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004618 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (-) 8068 | 0.003682 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007749 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.012958 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006681 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006242 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (+) 8095 | 0.004513 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.006106 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.006052 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.007002 |
| 5 3 1 3 | 19 2 2 1 | 47 71 | (-) 8097 | -0.004210 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004425 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.010357 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.010192 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008093 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007591 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.004150 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004447 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012925 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008986 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010674 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.008294 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.005289 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004682 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007854 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007854 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.005686 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004820 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007430 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006585 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007430 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006585 |
| 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003843 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004682 |
| 5 2 2 1 | 25 2 1 1 | 57 2 | (-) 13020 | -0.003843 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005679 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004764 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.007298 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004861 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.005794 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.005686 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.006758 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005561 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005982 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.006828 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.005266 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004723 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007349 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.005606 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | 0.003753 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003845 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004727 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.004127 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.007349 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005606 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004727 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.004127 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005463 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007430 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006585 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004682 |
| 7 3 1 1 | 14 2 2 1 | 30 2 | (-) 19716 | -0.003843 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004861 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007854 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.005794 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.005686 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004820 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004682 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.005679 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007430 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006585 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004764 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.007298 |
| 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | -0.003843 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007854 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.005686 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.007349 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005606 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.004127 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004727 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005463 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.006828 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005266 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004723 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007349 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.005606 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003753 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003845 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004727 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.004127 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006758 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005561 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005982 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.010357 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008093 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004447 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.004150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.003651
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= 0.685204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568513 15.470019
2 0.634615 17.268752
3 0.685203 18.645333
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.824847185246739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9753 %
Double Excitation Contribution (+/-): 0.2047 % / 0.8201 %
||T1||/||T2|| : 9.8278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.763094 |
| 5 1 | 1 2 | 29 | | 0.597720 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004374 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.011785 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008397 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.006748 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.010584 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008310 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005931 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004291 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008468 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006626 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.015282 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004226 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012524 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013243 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007925 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013243 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007925 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.006085 |
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004876 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010104 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.012978 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005304 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.005170 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006712 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009822 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.019506 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004406 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.007094 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004846 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008628 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.016540 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.005170 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008628 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.016540 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006712 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009822 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.019506 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004406 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.007094 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004846 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010104 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.012978 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005304 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013799 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008503 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013799 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008503 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.006438 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.010070 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008353 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010809 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004308 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.005403 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007445 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006508 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005549 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.011870 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.012105 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.004303 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.005526 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.008240 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005961 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008066 |
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004162 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012460 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.011574 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009752 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006085 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.009787 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013308 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005096 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.007156 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005435 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.009076 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006933 |
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.005514 |
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004068 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.006219 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010229 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004522 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005435 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012460 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.011574 |
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004162 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013308 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005096 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.007156 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009752 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006085 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.009787 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.009076 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006933 |
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.005514 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005435 |
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004068 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.006219 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010229 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004522 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005435 |
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004522 |
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.004049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9562 %
Double Excitation Contribution (+/-): 0.4256 % / 1.6182 %
||T1||/||T2|| : 6.9231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.587184 |
| 1 5 | 2 1 | 90 | | 0.362424 |
| 5 1 | 1 2 | 29 | | 0.699351 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.035444 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.033338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1669 %
Double Excitation Contribution (+/-): 0.2168 % / 0.6164 %
||T1||/||T2|| : 10.9102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.618755 |
| 6 2 | 2 1 | 58 | | 0.314393 |
| 7 3 | 1 1 | 73 | | -0.618755 |
| 7 3 | 2 1 | 74 | | 0.314393 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.012925 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008986 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.010192 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007591 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010674 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.008294 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.005289 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.004618 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (-) 6276 | 0.003682 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.004425 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007749 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.012958 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006681 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006242 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (+) 6303 | 0.004513 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.006106 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.006052 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.007002 |
| 1 2 5 2 | 7 1 1 1 | 95 55 | (-) 6305 | -0.004210 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004618 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (-) 8068 | 0.003682 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007749 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.012958 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006681 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006242 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (+) 8095 | 0.004513 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.006106 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.006052 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.007002 |
| 5 3 1 3 | 19 2 2 1 | 47 71 | (-) 8097 | -0.004210 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004425 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.010357 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.010192 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008093 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007591 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.004150 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004447 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012925 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008986 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010674 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.008294 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.005289 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004682 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007854 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007854 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.005686 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004820 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007430 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006585 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007430 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006585 |
| 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003843 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004682 |
| 5 2 2 1 | 25 2 1 1 | 57 2 | (-) 13020 | -0.003843 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005679 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004764 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.007298 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004861 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.005794 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.005686 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.006758 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005561 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005982 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.006828 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.005266 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004723 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007349 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.005606 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | 0.003753 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003845 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004727 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.004127 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.007349 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005606 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004727 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.004127 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005463 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007430 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006585 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004682 |
| 7 3 1 1 | 14 2 2 1 | 30 2 | (-) 19716 | -0.003843 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004861 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007854 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.005794 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.005686 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004820 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004682 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.005679 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007430 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006585 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004764 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.007298 |
| 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | -0.003843 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007854 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.005686 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.007349 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005606 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.004127 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004727 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005463 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.006828 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005266 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004723 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007349 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.005606 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003753 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003845 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004727 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.004127 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006758 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005561 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005982 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.010357 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008093 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004447 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.004150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.003651
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= 0.634615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568508 15.469882
2 0.634622 17.268931
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.875429015229386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9779 %
Double Excitation Contribution (+/-): 0.2040 % / 0.8181 %
||T1||/||T2|| : 9.8404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.763065 |
| 5 1 | 1 2 | 29 | | 0.597794 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004369 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.011752 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008383 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.006737 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.010573 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008305 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005931 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004281 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008460 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006623 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.015234 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004212 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012515 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013209 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007917 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013209 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007917 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.006082 |
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004876 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010091 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.012970 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005305 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.005166 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006709 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009813 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.019486 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004404 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.007092 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004845 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008613 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.016513 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.005166 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008613 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.016513 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006709 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009813 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.019486 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004404 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.007092 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004845 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010091 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.012970 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005305 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013771 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008497 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013771 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008497 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.006419 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.010053 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008345 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010802 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004300 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.005397 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007441 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006507 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005547 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.011842 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.012095 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.004291 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.005516 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.008228 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005952 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008057 |
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004160 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012441 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.011564 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009739 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006082 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.009780 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013270 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005089 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.007149 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005426 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.009059 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006926 |
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.005503 |
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004060 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.006213 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010205 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004514 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005426 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012441 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.011564 |
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004160 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013270 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005089 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.007149 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009739 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006082 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.009780 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.009059 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006926 |
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.005503 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005426 |
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004060 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.006213 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010205 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004514 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005426 |
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004514 |
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.004044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9646 %
Double Excitation Contribution (+/-): 0.4237 % / 1.6117 %
||T1||/||T2|| : 6.9377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.587296 |
| 1 5 | 2 1 | 90 | | 0.362389 |
| 5 1 | 1 2 | 29 | | 0.699339 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.035305 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.033222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197954
Printed all double excitations greater than 0.028533
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.568508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568506 15.469835
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.941544580446035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9816 %
Double Excitation Contribution (+/-): 0.2032 % / 0.8152 %
||T1||/||T2|| : 9.8585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.763070 |
| 5 1 | 1 2 | 29 | | 0.597834 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004364 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.011700 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008363 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.006720 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.010559 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008300 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005931 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004272 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008452 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006622 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.015158 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004192 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012502 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013159 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007907 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013159 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007907 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.006078 |
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004875 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010069 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.012954 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005304 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.005163 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006705 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009801 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.019459 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004404 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.007090 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004844 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008592 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.016473 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.005163 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008592 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.016473 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006705 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009801 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.019459 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004404 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.007090 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004844 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010069 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.012954 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005304 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013734 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008490 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013734 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008490 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.006389 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.010031 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008334 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010794 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004285 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.005389 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007438 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006507 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005546 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.011794 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.012083 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.004271 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.005500 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.008217 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005942 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008051 |
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004157 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012411 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.011546 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009718 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006075 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.009767 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013214 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005079 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.007138 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005417 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.009034 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006914 |
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.005487 |
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004052 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.006207 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010172 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004504 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005417 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012411 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.011546 |
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004157 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013214 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005079 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.007138 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009718 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006075 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.009767 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.009034 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006914 |
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.005487 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005417 |
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004052 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.006207 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010172 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004504 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005417 |
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004504 |
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198979
Printed all double excitations greater than 0.004037
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.845305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5708403716 15.5333566735
2 0.6353131966 17.2877514871
3 0.8401634750 22.8620111167
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.939210215040845
@@ 6 2 -107.874737389988454
@@ 6 3 -107.669887111642069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0754 %
Double Excitation Contribution : 5.9246 %
||T1||/||T2|| : 3.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.219685 |
| 6 1 | 1 2 | 17 | | 0.903145 |
| 6 1 | 2 2 | 18 | | -0.264060 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.080783 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052971 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.067897 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.058001 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.059454 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.053649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.193985
Printed all double excitations greater than 0.048681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4082 %
Double Excitation Contribution : 5.5918 %
||T1||/||T2|| : 4.1089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.939304 |
| 6 1 | 1 2 | 17 | | -0.196686 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.062217 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.057044 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.063011 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.058178 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.059387 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.074978 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.056582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194328
Printed all double excitations greater than 0.047294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4705 %
Double Excitation Contribution : 5.5295 %
||T1||/||T2|| : 4.1334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.960895 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049037 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053454 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.078887 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.051572 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.047598 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.069603 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194392
Printed all double excitations greater than 0.047030
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= 0.840163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570839 15.533311
2 0.635311 17.287686
3 0.840163 22.862007
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.669887254767019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0754 %
Double Excitation Contribution : 5.9246 %
||T1||/||T2|| : 3.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.219688 |
| 6 1 | 1 2 | 17 | | 0.903144 |
| 6 1 | 2 2 | 18 | | -0.264060 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.080783 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052971 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.067897 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.058001 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.059454 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.053649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.193985
Printed all double excitations greater than 0.048681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4082 %
Double Excitation Contribution : 5.5918 %
||T1||/||T2|| : 4.1089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.939304 |
| 6 1 | 1 2 | 17 | | -0.196684 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.062217 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.057044 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.063011 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.058178 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.059387 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.074978 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.056582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194328
Printed all double excitations greater than 0.047294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4705 %
Double Excitation Contribution : 5.5295 %
||T1||/||T2|| : 4.1334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.960895 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049037 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053454 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.078887 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.051572 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.047598 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.069603 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194392
Printed all double excitations greater than 0.047030
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= 0.635311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570886 15.534596
2 0.635331 17.288224
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.874720013060994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1485 %
Double Excitation Contribution : 5.8515 %
||T1||/||T2|| : 4.0112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.220072 |
| 6 1 | 1 2 | 17 | | 0.903471 |
| 6 1 | 2 2 | 18 | | -0.263997 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.080093 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052464 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.067551 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.057683 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.058917 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.052835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194060
Printed all double excitations greater than 0.048380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4935 %
Double Excitation Contribution : 5.5065 %
||T1||/||T2|| : 4.1425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.939721 |
| 6 1 | 1 2 | 17 | | -0.196856 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.061843 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.056458 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.062612 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.057542 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.058682 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.073907 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.055938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194416
Printed all double excitations greater than 0.046932
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.570886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570902 15.535025
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.939148912887575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1689 %
Double Excitation Contribution : 5.8311 %
||T1||/||T2|| : 4.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.220121 |
| 6 1 | 1 2 | 17 | | 0.903570 |
| 6 1 | 2 2 | 18 | | -0.263995 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.079904 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052330 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.067455 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.057594 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.058759 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.052621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194081
Printed all double excitations greater than 0.048295
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.837668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5244118333 14.2699718798
2 0.6290670467 17.1177851006
3 0.8332152726 22.6729409115
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.985638753330420
@@ 6 2 -107.880983539954030
@@ 6 3 -107.676835314046500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7136 %
Double Excitation Contribution (+/-): 0.2586 % / 1.0279 %
||T1||/||T2|| : 8.7598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.913104 |
| 6 1 | 2 2 | 18 | | -0.365582 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.028473 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.024914 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030627 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023766 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.025010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3621 %
Double Excitation Contribution (+/-): 0.2675 % / 1.3704 %
||T1||/||T2|| : 7.7495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.976515 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.032028 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029733 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032261 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.029551 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.044356 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.025765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2402 %
Double Excitation Contribution (+/-): 0.4396 % / 1.3202 %
||T1||/||T2|| : 7.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.952297 |
| 6 1 | 2 2 | 18 | | -0.205127 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.030019 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.031901 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.029429 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.035329 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.026532
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= 0.833215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524406 14.269819
2 0.629058 17.117529
3 0.833207 22.672712
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.676843743351625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7136 %
Double Excitation Contribution (+/-): 0.2586 % / 1.0279 %
||T1||/||T2|| : 8.7598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.913104 |
| 6 1 | 2 2 | 18 | | -0.365581 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.028473 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.024914 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030627 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023766 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.025010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3621 %
Double Excitation Contribution (+/-): 0.2675 % / 1.3704 %
||T1||/||T2|| : 7.7495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.976514 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.032028 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029733 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032261 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.029551 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.044356 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.025765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2402 %
Double Excitation Contribution (+/-): 0.4396 % / 1.3202 %
||T1||/||T2|| : 7.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.952297 |
| 6 1 | 2 2 | 18 | | -0.205130 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.030019 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.031901 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.029429 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.035329 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.026532
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= 0.629058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524458 14.271230
2 0.629053 17.117400
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.880997679705715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7281 %
Double Excitation Contribution (+/-): 0.2558 % / 1.0162 %
||T1||/||T2|| : 8.8102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.913234 |
| 6 1 | 2 2 | 18 | | -0.365375 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.028229 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.024798 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030473 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023537 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.024654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3864 %
Double Excitation Contribution (+/-): 0.2637 % / 1.3499 %
||T1||/||T2|| : 7.8086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.976591 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.031840 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029433 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032061 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.029237 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.043771 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.025445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025405
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524483 14.271901
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.985567860690509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7345 %
Double Excitation Contribution (+/-): 0.2545 % / 1.0110 %
||T1||/||T2|| : 8.8329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.913299 |
| 6 1 | 2 2 | 18 | | -0.365295 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.028122 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.024745 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030404 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023442 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.024497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022499
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.845305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5708403716 15.5333566735
2 0.6353131966 17.2877514871
3 0.8401634750 22.8620111167
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.939210215040831
@@ 7 2 -107.874737389988383
@@ 7 3 -107.669887111641927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0754 %
Double Excitation Contribution : 5.9246 %
||T1||/||T2|| : 3.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.219685 |
| 7 1 | 1 2 | 17 | | 0.903145 |
| 7 1 | 2 2 | 18 | | -0.264060 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052971 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.080783 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.059454 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.058001 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.067897 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.053649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.193985
Printed all double excitations greater than 0.048681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4082 %
Double Excitation Contribution : 5.5918 %
||T1||/||T2|| : 4.1089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.939304 |
| 7 1 | 1 2 | 17 | | -0.196686 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.063011 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.059387 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.058178 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.062217 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.057044 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.074978 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.056582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194328
Printed all double excitations greater than 0.047294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4705 %
Double Excitation Contribution : 5.5295 %
||T1||/||T2|| : 4.1334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.960895 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049037 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.047598 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.069603 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.051572 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053454 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061117 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.078887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194392
Printed all double excitations greater than 0.047030
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= 0.840163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570839 15.533311
2 0.635311 17.287686
3 0.840163 22.862007
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.669887254766920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0754 %
Double Excitation Contribution : 5.9246 %
||T1||/||T2|| : 3.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.219688 |
| 7 1 | 1 2 | 17 | | 0.903144 |
| 7 1 | 2 2 | 18 | | -0.264060 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052971 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.080783 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.059454 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.058001 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.067897 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.053649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.193985
Printed all double excitations greater than 0.048681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4082 %
Double Excitation Contribution : 5.5918 %
||T1||/||T2|| : 4.1089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.939304 |
| 7 1 | 1 2 | 17 | | -0.196684 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.063011 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.059387 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.058178 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.062217 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.057044 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.074978 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.056582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194328
Printed all double excitations greater than 0.047294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4705 %
Double Excitation Contribution : 5.5295 %
||T1||/||T2|| : 4.1334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.960895 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049037 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.047598 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.069603 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.051572 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053454 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061117 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.078887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194392
Printed all double excitations greater than 0.047030
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= 0.635311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570886 15.534596
2 0.635331 17.288224
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.874720013060923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1485 %
Double Excitation Contribution : 5.8515 %
||T1||/||T2|| : 4.0112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.220072 |
| 7 1 | 1 2 | 17 | | 0.903471 |
| 7 1 | 2 2 | 18 | | -0.263997 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052464 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.080093 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.058917 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.057683 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.067551 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.052835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194060
Printed all double excitations greater than 0.048380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4935 %
Double Excitation Contribution : 5.5065 %
||T1||/||T2|| : 4.1425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.939721 |
| 7 1 | 1 2 | 17 | | -0.196856 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.062612 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.058682 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.057542 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.061843 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.056458 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.073907 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.055938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194416
Printed all double excitations greater than 0.046932
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.570886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570902 15.535025
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.939148912887561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1689 %
Double Excitation Contribution : 5.8311 %
||T1||/||T2|| : 4.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.220121 |
| 7 1 | 1 2 | 17 | | 0.903570 |
| 7 1 | 2 2 | 18 | | -0.263995 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052330 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.079904 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.058759 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.057594 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.067455 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.052621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194081
Printed all double excitations greater than 0.048295
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.837668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5244118333 14.2699718798
2 0.6290670467 17.1177851006
3 0.8332152726 22.6729409115
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.985638753330406
@@ 7 2 -107.880983539953959
@@ 7 3 -107.676835314046656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7136 %
Double Excitation Contribution (+/-): 0.2586 % / 1.0279 %
||T1||/||T2|| : 8.7598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.913104 |
| 7 1 | 2 2 | 18 | | -0.365582 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.028473 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023766 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030627 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.024914 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.025010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3621 %
Double Excitation Contribution (+/-): 0.2675 % / 1.3704 %
||T1||/||T2|| : 7.7495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.976515 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032261 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.029551 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.032028 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029733 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.044356 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.025765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2402 %
Double Excitation Contribution (+/-): 0.4396 % / 1.3202 %
||T1||/||T2|| : 7.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.952297 |
| 7 1 | 2 2 | 18 | | -0.205127 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.031901 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.029429 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.035329 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030489 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.030019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.026532
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= 0.833215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524406 14.269819
2 0.629058 17.117529
3 0.833207 22.672712
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.676843743351597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7136 %
Double Excitation Contribution (+/-): 0.2586 % / 1.0279 %
||T1||/||T2|| : 8.7598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.913104 |
| 7 1 | 2 2 | 18 | | -0.365581 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.028473 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023766 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030627 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.024914 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.025010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3621 %
Double Excitation Contribution (+/-): 0.2675 % / 1.3704 %
||T1||/||T2|| : 7.7495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.976514 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032261 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.029551 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.032028 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029733 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.044356 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.025765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2402 %
Double Excitation Contribution (+/-): 0.4396 % / 1.3202 %
||T1||/||T2|| : 7.4716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.952297 |
| 7 1 | 2 2 | 18 | | -0.205130 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.031901 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.029429 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.035329 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030489 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.030019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198232
Printed all double excitations greater than 0.026532
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= 0.629058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524458 14.271230
2 0.629053 17.117400
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.880997679705644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7281 %
Double Excitation Contribution (+/-): 0.2558 % / 1.0162 %
||T1||/||T2|| : 8.8102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.913234 |
| 7 1 | 2 2 | 18 | | -0.365375 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.028229 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023537 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030473 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.024798 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.024654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3864 %
Double Excitation Contribution (+/-): 0.2637 % / 1.3499 %
||T1||/||T2|| : 7.8086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.976591 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032061 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.029237 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.031840 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029433 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.043771 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.025445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198380
Printed all double excitations greater than 0.025405
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524483 14.271901
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.985567860690509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7345 %
Double Excitation Contribution (+/-): 0.2545 % / 1.0110 %
||T1||/||T2|| : 8.8329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.913299 |
| 7 1 | 2 2 | 18 | | -0.365295 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.028122 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023442 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030404 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.024745 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.024497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198730
Printed all double excitations greater than 0.022499
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.000324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7447529897 20.2657597439
2 0.7478798699 20.3508464814
3 0.9994155395 27.1954802301
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.765297596931390
@@ 8 2 -107.762170716766775
@@ 8 3 -107.510635047139374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7628 %
Double Excitation Contribution : 3.2372 %
||T1||/||T2|| : 5.4673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.644415 |
| 6 3 | 2 1 | 34 | | -0.257119 |
| 7 2 | 1 1 | 17 | | -0.644415 |
| 7 2 | 2 1 | 18 | | 0.257119 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008134 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008527 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012135 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008403 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009871 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.011238 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008403 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.009492 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008403 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.009492 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009871 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008134 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008527 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012135 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011238 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008403 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015156 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013727 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.008106 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016505 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.010236 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.015001 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015156 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013727 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.008106 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.015195 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009473 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016138 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016505 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.010236 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015292 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010746 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015292 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010746 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009388 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007427 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009388 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007427 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008644 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007509 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.008106 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016505 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016505 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.010236 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.015001 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015156 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013727 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015195 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015156 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013727 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009473 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.016138 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.008106 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.010236 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015292 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010746 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007427 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015292 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010746 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009388 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007427 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009388 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008644 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007509 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008134 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007868 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008527 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014129 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008403 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010351 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.024370 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012646 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013752 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.026058 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019120 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012135 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014217 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.016529 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008403 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024960 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008336 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.020022 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009492 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009264 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.009598 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007451 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.012033 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.031049 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018109 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008134 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007868 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008527 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013752 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008403 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.031049 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018109 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014129 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.026058 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019120 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012135 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014217 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016529 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008403 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010351 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024960 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008336 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.020022 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009492 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009264 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009598 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007451 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.012033 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.024370 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.012646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196736
Printed all double excitations greater than 0.007197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4778 %
Double Excitation Contribution : 4.5222 %
||T1||/||T2|| : 4.5949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.646836 |
| 6 3 | 2 1 | 34 | | -0.238983 |
| 7 2 | 1 1 | 17 | | 0.646836 |
| 7 2 | 2 1 | 18 | | -0.238983 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.058794 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.058794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7177 %
Double Excitation Contribution : 6.2823 %
||T1||/||T2|| : 3.8624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.963019 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.056757 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.061850 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.061850 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.057656 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.056757 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.064306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193616
Printed all double excitations greater than 0.050129
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= 0.999416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744753 20.265766
2 0.747881 20.350866
3 0.999416 27.195482
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.510634981685911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7628 %
Double Excitation Contribution : 3.2372 %
||T1||/||T2|| : 5.4673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.644415 |
| 6 3 | 2 1 | 34 | | -0.257119 |
| 7 2 | 1 1 | 17 | | -0.644415 |
| 7 2 | 2 1 | 18 | | 0.257119 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008134 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008527 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012135 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008403 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009871 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.011238 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008403 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.009492 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008403 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.009492 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009871 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008134 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008527 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012135 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011238 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008403 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015156 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013727 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.008106 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016505 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.010236 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.015001 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015156 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013727 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.008106 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.015195 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009473 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016138 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016505 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.010236 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015292 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010746 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015292 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010746 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009388 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007427 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009388 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007427 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008644 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007509 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.008106 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016505 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016505 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.010236 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.015001 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015156 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013727 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015195 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015156 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013727 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009473 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.016138 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.008106 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.010236 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015292 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010746 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007427 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015292 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010746 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009388 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007427 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009388 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008644 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007509 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008134 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007868 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008527 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014129 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008403 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010351 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.024370 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012646 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013752 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.026058 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019120 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012135 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014217 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.016529 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008403 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024960 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008336 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.020022 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009492 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009264 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.009598 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007451 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.012033 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.031049 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018109 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008134 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007868 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008527 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013752 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008403 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.031049 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018109 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014129 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.026058 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019120 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012135 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014217 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016529 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008403 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010351 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024960 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008336 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.020022 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009492 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009264 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009598 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007451 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.012033 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.024370 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.012646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.196736
Printed all double excitations greater than 0.007197
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4778 %
Double Excitation Contribution : 4.5222 %
||T1||/||T2|| : 4.5949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.646836 |
| 6 3 | 2 1 | 34 | | -0.238983 |
| 7 2 | 1 1 | 17 | | 0.646836 |
| 7 2 | 2 1 | 18 | | -0.238983 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.058794 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.058794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195425
Printed all double excitations greater than 0.042531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7177 %
Double Excitation Contribution : 6.2823 %
||T1||/||T2|| : 3.8624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.963019 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.056757 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.061850 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.061850 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.057656 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.056757 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.064306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.193616
Printed all double excitations greater than 0.050129
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= 0.747881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744944 20.270964
2 0.748191 20.359313
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= 0.748191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744944 20.270962
2 0.748191 20.359307
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.761859796771120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8031 %
Double Excitation Contribution : 3.1969 %
||T1||/||T2|| : 5.5028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.644595 |
| 6 3 | 2 1 | 34 | | -0.257057 |
| 7 2 | 1 1 | 17 | | -0.644595 |
| 7 2 | 2 1 | 18 | | 0.257057 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008105 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008516 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012049 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008395 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009838 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.011183 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008395 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.009452 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008395 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.009452 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009838 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008105 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008516 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012049 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011183 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008395 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015094 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013715 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.008088 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016391 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.010193 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.014819 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015094 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013715 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.008088 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.015042 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009403 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016081 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016391 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.010193 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015217 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010712 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015217 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010712 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009373 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007418 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009373 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007418 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008597 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007503 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.008088 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016391 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016391 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.010193 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.014819 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015094 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013715 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015042 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015094 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013715 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009403 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.016081 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.008088 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.010193 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015217 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010712 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007418 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015217 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010712 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009373 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007418 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009373 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008597 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007503 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008105 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007840 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008516 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014064 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008395 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010352 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.023966 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012587 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013677 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.025544 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.018774 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012049 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014113 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.016445 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008395 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024487 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008249 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.019889 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009452 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009187 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.009578 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007445 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.012019 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.030610 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018026 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008105 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007840 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008516 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013677 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008395 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.030610 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018026 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014064 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.025544 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.018774 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012049 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014113 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016445 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008395 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010352 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024487 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008249 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.019889 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009452 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009187 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009578 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007445 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.012019 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.023966 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.012587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.007152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5554 %
Double Excitation Contribution : 4.4446 %
||T1||/||T2|| : 4.6367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.647145 |
| 6 3 | 2 1 | 34 | | -0.238960 |
| 7 2 | 1 1 | 17 | | 0.647145 |
| 7 2 | 2 1 | 18 | | -0.238960 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.057734 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.057734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.042165
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.744944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.744945 20.270988
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.765105446134811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8031 %
Double Excitation Contribution : 3.1969 %
||T1||/||T2|| : 5.5028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.644595 |
| 6 3 | 2 1 | 34 | | -0.257057 |
| 7 2 | 1 1 | 17 | | -0.644595 |
| 7 2 | 2 1 | 18 | | 0.257057 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008105 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008516 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012049 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008395 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009838 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.011183 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008395 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.009452 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008395 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.009452 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009838 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008105 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008516 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012049 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011183 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008395 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015094 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013715 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.008088 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016391 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.010193 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.014819 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015094 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013715 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.008088 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.015042 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009403 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016081 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016391 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.010193 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015217 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010712 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015217 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010712 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009373 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007418 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009373 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007418 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008597 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007503 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.008088 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016391 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016391 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.010193 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.014819 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015094 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013715 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015042 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015094 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013715 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009403 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.016081 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.008088 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.010193 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015217 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010712 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007418 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015217 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010712 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009373 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007418 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009373 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008597 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007503 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008105 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007840 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008516 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014064 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008395 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010352 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.023966 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012587 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013677 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.025544 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.018774 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012049 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014113 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.016445 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008395 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024487 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008249 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.019889 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009452 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009187 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.009578 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007445 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.012019 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.030610 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018026 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008105 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007840 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008516 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013677 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008395 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.030610 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018026 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014064 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.025544 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.018774 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012049 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014113 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016445 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008395 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010352 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024487 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008249 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.019889 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009452 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009187 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009578 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007445 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.012019 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.023966 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.012587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.007152
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.986842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7160432324 19.4845275071
2 0.7402895262 20.1443027237
3 0.9842053181 26.7815890515
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.794007354244258
@@ 8 2 -107.769761060428237
@@ 8 3 -107.525845268548565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1202 %
Double Excitation Contribution (+/-): 0.1962 % / 0.6836 %
||T1||/||T2|| : 10.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.635088 |
| 6 3 | 2 1 | 34 | | -0.290496 |
| 7 2 | 1 1 | 17 | | 0.635088 |
| 7 2 | 2 1 | 18 | | -0.290496 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004054 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004054 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008886 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007669 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007488 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006866 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004333 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005677 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004927 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005676 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007439 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004841 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007892 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007659 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004823 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.008010 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004435 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004691 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007440 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005200 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004358 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003964 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003811 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007167 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005039 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004567 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003964 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007659 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004823 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005677 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004927 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005676 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007439 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007488 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006866 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004841 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007892 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004333 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007167 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005039 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007440 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005200 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004358 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003964 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003811 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004567 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.008010 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004435 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004691 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003964 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004183 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004809 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003842 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004233 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007148 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004511 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011589 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006148 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006550 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.010127 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011909 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005907 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009052 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006056 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004439 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006836 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006567 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007730 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004262 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011567 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003940 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009450 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004878 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004504 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004635 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005817 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014806 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007723 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004183 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004809 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003842 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004233 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007669 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006550 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004262 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014806 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007723 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007148 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.010127 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011909 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005907 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009052 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006056 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004439 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006836 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006567 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007730 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004511 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011567 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003940 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009450 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004878 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004504 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004635 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005817 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008886 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011589 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.003752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5957 %
Double Excitation Contribution (+/-): 0.2420 % / 1.1623 %
||T1||/||T2|| : 8.3793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.649006 |
| 6 3 | 2 1 | 34 | | 0.262986 |
| 7 2 | 1 1 | 17 | | 0.649006 |
| 7 2 | 2 1 | 18 | | -0.262986 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030529 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9879 %
Double Excitation Contribution (+/-): 0.2403 % / 2.7718 %
||T1||/||T2|| : 5.6745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.974195 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.038025 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.065440 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.038025 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.065440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034711
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= 0.984205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716042 19.484484
2 0.740289 20.144280
3 0.984202 26.781506
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.525848332124184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1202 %
Double Excitation Contribution (+/-): 0.1962 % / 0.6836 %
||T1||/||T2|| : 10.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.635088 |
| 6 3 | 2 1 | 34 | | -0.290496 |
| 7 2 | 1 1 | 17 | | 0.635088 |
| 7 2 | 2 1 | 18 | | -0.290496 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004054 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004054 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008886 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007669 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007488 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006866 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004333 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005677 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004927 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005676 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007439 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004841 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007892 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007659 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004823 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.008010 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004435 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004691 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007440 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005200 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004358 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003964 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003811 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007167 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005039 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004567 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003964 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007659 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004823 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005677 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004927 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005676 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007439 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007488 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006866 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004841 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007892 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004333 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007167 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005039 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007440 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005200 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004358 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003964 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003811 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004567 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.008010 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004435 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004691 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003964 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004183 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004809 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003842 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004233 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007148 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004511 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011589 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006148 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006550 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.010127 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011909 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005907 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009052 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006056 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004439 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006836 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006567 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007730 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004262 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011567 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003940 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009450 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004878 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004504 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004635 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005817 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014806 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007723 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004183 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004809 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003842 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004233 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007669 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006550 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004262 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014806 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007723 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007148 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.010127 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011909 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005907 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009052 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006056 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004439 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006836 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006567 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007730 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004511 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011567 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003940 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009450 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004878 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004504 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004635 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005817 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008886 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011589 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.003752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5957 %
Double Excitation Contribution (+/-): 0.2420 % / 1.1623 %
||T1||/||T2|| : 8.3793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.649006 |
| 6 3 | 2 1 | 34 | | 0.262986 |
| 7 2 | 1 1 | 17 | | 0.649006 |
| 7 2 | 2 1 | 18 | | -0.262986 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030529 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9879 %
Double Excitation Contribution (+/-): 0.2403 % / 2.7718 %
||T1||/||T2|| : 5.6745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.974195 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.038025 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.065440 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.038025 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.065440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034711
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= 0.740289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716158 19.487658
2 0.740611 20.153044
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= 0.740611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716158 19.487662
2 0.740611 20.153046
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.769439762545971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1320 %
Double Excitation Contribution (+/-): 0.1928 % / 0.6752 %
||T1||/||T2|| : 10.6867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.635145 |
| 6 3 | 2 1 | 34 | | -0.290442 |
| 7 2 | 1 1 | 17 | | 0.635145 |
| 7 2 | 2 1 | 18 | | -0.290442 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004042 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004042 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008732 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007630 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007455 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006858 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004322 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.003743 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005605 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004903 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005669 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007367 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004808 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007863 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007602 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004799 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007836 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004385 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004658 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007387 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005168 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004342 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003961 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003800 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007128 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005019 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004558 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | -0.003741 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003943 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007602 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004799 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005605 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004903 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005669 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007367 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007455 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006858 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004808 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007863 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004322 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.003743 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007128 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005019 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | -0.003741 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007387 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005168 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004342 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003961 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003800 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004558 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.007836 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004385 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004658 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003943 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004167 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004791 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003829 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004227 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007117 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004512 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011408 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006118 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006518 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.009897 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011691 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005786 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008896 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006011 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004405 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006788 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006529 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007694 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004257 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011359 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003896 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009391 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004854 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004467 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004624 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005809 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014608 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007687 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004167 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004791 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003829 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004227 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007630 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006518 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004257 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014608 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007687 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007117 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.009897 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011691 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005786 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008896 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006011 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004405 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006788 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006529 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007694 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004512 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011359 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003896 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009391 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004854 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004467 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004624 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005809 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008732 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011408 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.003727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6205 %
Double Excitation Contribution (+/-): 0.2377 % / 1.1417 %
||T1||/||T2|| : 8.4553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.649134 |
| 6 3 | 2 1 | 34 | | 0.262905 |
| 7 2 | 1 1 | 17 | | 0.649134 |
| 7 2 | 2 1 | 18 | | -0.262905 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.029977 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.029977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023490
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.716158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.716172 19.488030
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.793878654190948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1329 %
Double Excitation Contribution (+/-): 0.1925 % / 0.6746 %
||T1||/||T2|| : 10.6925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.635151 |
| 6 3 | 2 1 | 34 | | -0.290433 |
| 7 2 | 1 1 | 17 | | 0.635151 |
| 7 2 | 2 1 | 18 | | -0.290433 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004040 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004040 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008720 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007624 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007451 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006858 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004322 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.003742 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005601 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004900 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005669 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007363 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004806 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007861 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007599 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004799 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007827 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004385 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004658 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007382 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005167 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004341 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003959 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003800 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007124 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005019 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004558 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | -0.003741 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003942 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007599 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004799 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005601 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004900 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005669 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007363 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007451 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006858 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004806 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007861 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004322 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.003742 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007124 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005019 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | -0.003741 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007382 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005167 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004341 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003959 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003800 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004558 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.007827 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004385 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004658 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003942 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004165 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004787 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003826 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004226 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007113 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004512 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011393 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006114 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006513 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.009885 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011676 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005779 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008887 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006010 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004401 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006784 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006525 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007690 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004256 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011347 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003892 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009386 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004852 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004460 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004623 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005808 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014591 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007683 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004165 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004787 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003826 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004226 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007624 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006513 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004256 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014591 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007683 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007113 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.009885 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011676 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005779 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008887 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006010 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004401 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006784 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006525 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007690 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004512 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011347 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003892 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009386 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004852 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004460 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004623 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005808 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008720 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011393 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.003725
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.1504570805
Total MP2 energy: -108.4899414991
Total CC2 energy: -108.4913545120
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6368340 | 17.32914 | 139768.917 | 95.78 |
| ^1Ag | 2 | 0.6461738 | 17.58328 | 141818.746 | 96.57 |
| ^1Ag | 3 | 0.7267332 | 19.77542 | 159499.505 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5704579 | 15.52295 | 125201.044 | 99.27 |
| ^3Ag | 2 | 0.6318962 | 17.19477 | 138685.187 | 98.52 |
| ^3Ag | 3 | 0.7154753 | 19.46907 | 157028.684 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6095668 | 16.58716 | 133784.453 | 96.34 |
| ^1B3u | 2 | 0.6346155 | 17.26877 | 139282.005 | 96.01 |
| ^1B3u | 3 | 0.8163939 | 22.21521 | 179177.758 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5257808 | 14.30722 | 115395.542 | 99.19 |
| ^3B3u | 2 | 0.6247431 | 17.00013 | 137115.268 | 98.76 |
| ^3B3u | 3 | 0.8064537 | 21.94472 | 176996.134 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6095668 | 16.58716 | 133784.453 | 96.34 |
| ^1B2u | 2 | 0.6346155 | 17.26877 | 139282.005 | 96.01 |
| ^1B2u | 3 | 0.8163939 | 22.21521 | 179177.758 | 96.73 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5257808 | 14.30722 | 115395.542 | 99.19 |
| ^3B2u | 2 | 0.6247431 | 17.00013 | 137115.268 | 98.76 |
| ^3B2u | 3 | 0.8064537 | 21.94472 | 176996.134 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8326953 | 22.65879 | 182755.482 | 96.84 |
| ^1B1g | 2 | 0.8371548 | 22.78014 | 183734.241 | 96.91 |
| ^1B1g | 3 | 1.0079209 | 27.42692 | 221213.065 | 96.32 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8244158 | 22.43349 | 180938.349 | 99.00 |
| ^3B1g | 2 | 0.8381873 | 22.80824 | 183960.845 | 98.92 |
| ^3B1g | 3 | 0.9928886 | 27.01787 | 217913.863 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6128066 | 16.67532 | 134495.497 | 96.36 |
| ^1B1u | 2 | 0.6371417 | 17.33751 | 139836.442 | 95.33 |
| ^1B1u | 3 | 0.7258714 | 19.75196 | 159310.349 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5708470 | 15.53354 | 125286.436 | 99.30 |
| ^3B1u | 2 | 0.6336153 | 17.24155 | 139062.489 | 98.47 |
| ^3B1u | 3 | 0.6913258 | 18.81193 | 151728.464 | 99.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5743478 | 15.62880 | 126054.773 | 96.25 |
| ^1B2g | 2 | 0.6362204 | 17.31244 | 139634.245 | 96.39 |
| ^1B2g | 3 | 0.8455576 | 23.00879 | 185578.437 | 96.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5271618 | 14.34480 | 115698.651 | 99.11 |
| ^3B2g | 2 | 0.6308967 | 17.16757 | 138465.823 | 98.90 |
| ^3B2g | 3 | 0.8377117 | 22.79530 | 183856.470 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5743478 | 15.62880 | 126054.773 | 96.25 |
| ^1B3g | 2 | 0.6362204 | 17.31244 | 139634.245 | 96.39 |
| ^1B3g | 3 | 0.8455576 | 23.00879 | 185578.437 | 96.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5271618 | 14.34480 | 115698.651 | 99.11 |
| ^3B3g | 2 | 0.6308967 | 17.16757 | 138465.823 | 98.90 |
| ^3B3g | 3 | 0.8377117 | 22.79530 | 183856.470 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7509706 | 20.43495 | 164818.997 | 97.75 |
| ^1Au | 2 | 0.7578015 | 20.62083 | 166318.199 | 97.46 |
| ^1Au | 3 | 1.0060785 | 27.37679 | 220808.700 | 96.63 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7214320 | 19.63116 | 158336.011 | 99.36 |
| ^3Au | 2 | 0.7513161 | 20.44435 | 164894.831 | 99.18 |
| ^3Au | 3 | 0.9945023 | 27.06178 | 218268.028 | 99.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.8545204623
2 ^1Ag -107.8451807541
3 ^1Ag -107.7646212880
1 ^3Ag -107.9208965757
2 ^3Ag -107.8594582992
3 ^3Ag -107.7758791783
1 ^1B3u -107.8817876890
2 ^1B3u -107.8567389948
3 ^1B3u -107.6749605677
1 ^3B3u -107.9655737295
2 ^3B3u -107.8666113785
3 ^3B3u -107.6849007804
1 ^1B2u -107.8817876890
2 ^1B2u -107.8567389948
3 ^1B2u -107.6749605677
1 ^3B2u -107.9655737295
2 ^3B2u -107.8666113785
3 ^3B2u -107.6849007804
1 ^1B1g -107.6586592575
2 ^1B1g -107.6541997061
3 ^1B1g -107.4834336140
1 ^3B1g -107.6669387270
2 ^3B1g -107.6531672221
3 ^3B1g -107.4984658857
1 ^1B1u -107.8785479325
2 ^1B1u -107.8542127964
3 ^1B1u -107.7654831465
1 ^3B1u -107.9205075025
2 ^3B1u -107.8577391852
3 ^3B1u -107.8000287561
1 ^1B2g -107.9170066987
2 ^1B2g -107.8551340750
3 ^1B2g -107.6457969312
1 ^3B2g -107.9641926644
2 ^3B2g -107.8604577953
3 ^3B2g -107.6536427898
1 ^1B3g -107.9170066987
2 ^1B3g -107.8551340750
3 ^1B3g -107.6457969312
1 ^3B3g -107.9641926644
2 ^3B3g -107.8604577953
3 ^3B3g -107.6536427898
1 ^1Au -107.7403838995
2 ^1Au -107.7335530317
3 ^1Au -107.4852760385
1 ^3Au -107.7699225570
2 ^3Au -107.7400383741
3 ^3Au -107.4968521939
Total SCF energy: -108.1504570805
Total RSTAR energy: -108.4913545120
Total CCSD energy: -108.4989604209
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6401495 | 17.41935 | 140496.575 | 95.22 |
| ^1Ag | 2 | 0.6450840 | 17.55363 | 141579.566 | 95.74 |
| ^1Ag | 3 | 0.7301258 | 19.86773 | 160244.080 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5688756 | 15.47989 | 124853.767 | 99.12 |
| ^3Ag | 2 | 0.6345433 | 17.26680 | 139266.145 | 98.47 |
| ^3Ag | 3 | 0.7192899 | 19.57287 | 157865.878 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6064416 | 16.50212 | 133098.544 | 95.03 |
| ^1B3u | 2 | 0.6349937 | 17.27906 | 139365.014 | 95.39 |
| ^1B3u | 3 | 0.8138503 | 22.14599 | 178619.488 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5236563 | 14.24941 | 114929.272 | 98.99 |
| ^3B3u | 2 | 0.6240326 | 16.98079 | 136959.321 | 98.62 |
| ^3B3u | 3 | 0.8035850 | 21.86666 | 176366.516 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6064416 | 16.50212 | 133098.544 | 95.03 |
| ^1B2u | 2 | 0.6349937 | 17.27906 | 139365.014 | 95.39 |
| ^1B2u | 3 | 0.8138503 | 22.14599 | 178619.488 | 96.04 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5236563 | 14.24941 | 114929.272 | 98.99 |
| ^3B2u | 2 | 0.6240326 | 16.98079 | 136959.321 | 98.62 |
| ^3B2u | 3 | 0.8035850 | 21.86666 | 176366.516 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8291253 | 22.56165 | 181971.963 | 96.20 |
| ^1B1g | 2 | 0.8330663 | 22.66889 | 182836.920 | 96.17 |
| ^1B1g | 3 | 0.9996353 | 27.20146 | 219394.592 | 93.73 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8204406 | 22.32532 | 180065.887 | 98.84 |
| ^3B1g | 2 | 0.8341560 | 22.69854 | 183076.077 | 98.76 |
| ^3B1g | 3 | 0.9876171 | 26.87443 | 216756.888 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6112948 | 16.63418 | 134163.699 | 95.38 |
| ^1B1u | 2 | 0.6407278 | 17.43509 | 140623.491 | 94.76 |
| ^1B1u | 3 | 0.7282720 | 19.81729 | 159837.221 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5690412 | 15.48440 | 124890.114 | 99.16 |
| ^3B1u | 2 | 0.6362204 | 17.31244 | 139634.229 | 98.43 |
| ^3B1u | 3 | 0.6862234 | 18.67309 | 150608.617 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5723206 | 15.57364 | 125609.855 | 95.21 |
| ^1B2g | 2 | 0.6358162 | 17.30144 | 139545.517 | 95.57 |
| ^1B2g | 3 | 0.8453046 | 23.00191 | 185522.904 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5255632 | 14.30130 | 115347.785 | 98.95 |
| ^3B2g | 2 | 0.6291488 | 17.12001 | 138082.193 | 98.70 |
| ^3B2g | 3 | 0.8376677 | 22.79410 | 183846.806 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5723206 | 15.57364 | 125609.855 | 95.21 |
| ^1B3g | 2 | 0.6358162 | 17.30144 | 139545.517 | 95.57 |
| ^1B3g | 3 | 0.8453046 | 23.00191 | 185522.904 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5255632 | 14.30130 | 115347.785 | 98.95 |
| ^3B3g | 2 | 0.6291488 | 17.12001 | 138082.193 | 98.70 |
| ^3B3g | 3 | 0.8376677 | 22.79410 | 183846.806 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7475795 | 20.34267 | 164074.732 | 97.28 |
| ^1Au | 2 | 0.7516862 | 20.45442 | 164976.042 | 96.38 |
| ^1Au | 3 | 1.0003238 | 27.22019 | 219545.687 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7175888 | 19.52658 | 157492.534 | 99.27 |
| ^3Au | 2 | 0.7442497 | 20.25206 | 163343.920 | 98.89 |
| ^3Au | 3 | 0.9868417 | 26.85333 | 216586.720 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.8588109167
2 ^1Ag -107.8538764468
3 ^1Ag -107.7688346630
1 ^3Ag -107.9300847975
2 ^3Ag -107.8644171673
3 ^3Ag -107.7796705475
1 ^1B3u -107.8925188279
2 ^1B3u -107.8639666898
3 ^1B3u -107.6851101423
1 ^3B3u -107.9753041230
2 ^3B3u -107.8749278326
3 ^3B3u -107.6953754391
1 ^1B2u -107.8925188279
2 ^1B2u -107.8639666898
3 ^1B2u -107.6851101423
1 ^3B2u -107.9753041230
2 ^3B2u -107.8749278326
3 ^3B2u -107.6953754391
1 ^1B1g -107.6698351426
2 ^1B1g -107.6658941106
3 ^1B1g -107.4993250971
1 ^3B1g -107.6785198633
2 ^3B1g -107.6648044309
3 ^3B1g -107.5113433596
1 ^1B1u -107.8876656224
2 ^1B1u -107.8582326441
3 ^1B1u -107.7706884482
1 ^3B1u -107.9299191876
2 ^3B1u -107.8627400559
3 ^3B1u -107.8127370644
1 ^1B2g -107.9266398041
2 ^1B2g -107.8631442576
3 ^1B2g -107.6536558645
1 ^3B2g -107.9733972384
2 ^3B2g -107.8698116530
3 ^3B2g -107.6612927317
1 ^1B3g -107.9266398041
2 ^1B3g -107.8631442576
3 ^1B3g -107.6536558645
1 ^3B3g -107.9733972384
2 ^3B3g -107.8698116530
3 ^3B3g -107.6612927317
1 ^1Au -107.7513809299
2 ^1Au -107.7472742560
3 ^1Au -107.4986366591
1 ^3Au -107.7813716311
2 ^3Au -107.7547107508
3 ^3Au -107.5121187058
Total SCF energy: -108.1504570805
Total RSTAR energy: -108.4989604209
Total CC3 energy: -108.5100505866
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6376336 | 17.35089 | 139944.393 | 93.89 |
| ^1Ag | 2 | 0.6435525 | 17.51195 | 141243.442 | 94.80 |
| ^1Ag | 3 | 0.7275014 | 19.79632 | 159668.097 | 93.65 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5679376 | 15.45437 | 124647.891 | 98.93 |
| ^3Ag | 2 | 0.6330887 | 17.22722 | 138946.913 | 98.03 |
| ^3Ag | 3 | 0.7170247 | 19.51123 | 157368.728 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6055233 | 16.47713 | 132896.993 | 93.91 |
| ^1B3u | 2 | 0.6329891 | 17.22451 | 138925.054 | 94.18 |
| ^1B3u | 3 | 0.8090639 | 22.01575 | 177569.000 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5238180 | 14.25381 | 114964.767 | 98.79 |
| ^3B3u | 2 | 0.6226221 | 16.94241 | 136649.762 | 98.26 |
| ^3B3u | 3 | 0.7994994 | 21.75548 | 175469.829 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6055233 | 16.47713 | 132896.993 | 93.91 |
| ^1B2u | 2 | 0.6329891 | 17.22451 | 138925.054 | 94.18 |
| ^1B2u | 3 | 0.8090639 | 22.01575 | 177569.000 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5238180 | 14.25381 | 114964.767 | 98.79 |
| ^3B2u | 2 | 0.6226221 | 16.94241 | 136649.762 | 98.26 |
| ^3B2u | 3 | 0.7994994 | 21.75548 | 175469.829 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8248868 | 22.44631 | 181041.722 | 95.18 |
| ^1B1g | 2 | 0.8287687 | 22.55194 | 181893.703 | 95.10 |
| ^1B1g | 3 | 0.9943175 | 27.05675 | 218227.455 | 87.54 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8166782 | 22.22294 | 179240.143 | 98.50 |
| ^3B1g | 2 | 0.8299812 | 22.58494 | 182159.816 | 98.38 |
| ^3B1g | 3 | 0.9861267 | 26.83387 | 216429.788 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6096124 | 16.58840 | 133794.454 | 94.44 |
| ^1B1u | 2 | 0.6384369 | 17.37275 | 140120.692 | 93.23 |
| ^1B1u | 3 | 0.7271190 | 19.78591 | 159584.175 | 93.81 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5685060 | 15.46984 | 124772.645 | 98.98 |
| ^3B1u | 2 | 0.6346216 | 17.26893 | 139283.334 | 97.96 |
| ^3B1u | 3 | 0.6852034 | 18.64533 | 150384.763 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5709017 | 15.53502 | 125298.433 | 94.17 |
| ^1B2g | 2 | 0.6353306 | 17.28822 | 139438.942 | 94.49 |
| ^1B2g | 3 | 0.8401633 | 22.86201 | 184394.536 | 94.47 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5244827 | 14.27190 | 115110.652 | 98.73 |
| ^3B2g | 2 | 0.6290529 | 17.11740 | 138061.154 | 98.39 |
| ^3B2g | 3 | 0.8332068 | 22.67271 | 182867.763 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5709017 | 15.53502 | 125298.433 | 94.17 |
| ^1B3g | 2 | 0.6353306 | 17.28822 | 139438.942 | 94.49 |
| ^1B3g | 3 | 0.8401633 | 22.86201 | 184394.536 | 94.47 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5244827 | 14.27190 | 115110.652 | 98.73 |
| ^3B3g | 2 | 0.6290529 | 17.11740 | 138061.154 | 98.39 |
| ^3B3g | 3 | 0.8332068 | 22.67271 | 182867.763 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.7449451 | 20.27099 | 163496.559 | 96.80 |
| ^1Au | 2 | 0.7481908 | 20.35931 | 164208.896 | 95.56 |
| ^1Au | 3 | 0.9994156 | 27.19548 | 219346.369 | 93.72 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7161719 | 19.48803 | 157181.569 | 99.13 |
| ^3Au | 2 | 0.7406108 | 20.15305 | 162545.286 | 98.62 |
| ^3Au | 3 | 0.9842023 | 26.78151 | 216007.425 | 96.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.8724170088
2 ^1Ag -107.8664981057
3 ^1Ag -107.7825492004
1 ^3Ag -107.9421130004
2 ^3Ag -107.8769618620
3 ^3Ag -107.7930258961
1 ^1B3u -107.9045273263
2 ^1B3u -107.8770614578
3 ^1B3u -107.7009866853
1 ^3B3u -107.9862325605
2 ^3B3u -107.8874284516
3 ^3B3u -107.7105512114
1 ^1B2u -107.9045273263
2 ^1B2u -107.8770614578
3 ^1B2u -107.7009866853
1 ^3B2u -107.9862325605
2 ^3B2u -107.8874284516
3 ^3B2u -107.7105512114
1 ^1B1g -107.6851638001
2 ^1B1g -107.6812818876
3 ^1B1g -107.5157331319
1 ^3B1g -107.6933723977
2 ^3B1g -107.6800693854
3 ^3B1g -107.5239239034
1 ^1B1u -107.9004381926
2 ^1B1u -107.8716137309
3 ^1B1u -107.7829315795
1 ^3B1u -107.9415445804
2 ^3B1u -107.8754290152
3 ^3B1u -107.8248471852
1 ^1B2g -107.9391489129
2 ^1B2g -107.8747200131
3 ^1B2g -107.6698872548
1 ^3B2g -107.9855678607
2 ^3B2g -107.8809976797
3 ^3B2g -107.6768437434
1 ^1B3g -107.9391489129
2 ^1B3g -107.8747200131
3 ^1B3g -107.6698872548
1 ^3B3g -107.9855678607
2 ^3B3g -107.8809976797
3 ^3B3g -107.6768437434
1 ^1Au -107.7651054461
2 ^1Au -107.7618597968
3 ^1Au -107.5106349817
1 ^3Au -107.7938786542
2 ^3Au -107.7694397625
3 ^3Au -107.5258483321
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 29520.486 7422.955
Date and time (Linux) : Thu Jan 23 22:29:19 2020
Host name : nazare091.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 12 minutes 4 seconds
Total wall time used in DALTON: 2 hours 3 minutes 44 seconds
Date and time (Linux) : Thu Jan 23 22:29:19 2020
Host name : nazare091.cluster
Reference in New Issue Copy Permalink